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[212.177674739379,3.9933148792811664,"C13H24O2",6,"[FA methyl(12:1)] 2-methyl-2-dodecenoic acid",7,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",218592,{"v":0.886722690683181,"d":"0.89"},{"v":0.9922696055820914,"d":"0.99"},{"v":1,"d":"1.00"},{"v":0.37910216064579944,"d":"0.38"},{"v":0.9296585901032921,"d":"0.93"},{"v":0.3834504884268961,"d":"0.38"},{"v":0.6344784687894902,"d":"0.63"},{"v":0.3734363048610893,"d":"0.37"},0.7936887408077951,0.9848644588166185,1,0.22110919656353936,0.8734018793081822,0.22777800170593568,0.4140526606199083,0.21980901905554326,113467.84114583333,126973.95833333333,127963.1640625,48511.111979166664,118962.0546875,49067.537760416664,81189.87239583333,47786.091145833336,37163.63263317281,15751.26440637561,79157.63270769312,42302.362416561504,43134.36148811768,47322.281384623035,11687.123602087688,10721.298665177525,0.3275256870835204,0.12405114098298196,0.6185970258521492,0.872013868383979,0.3625892441201257,0.9644315477105202,0.14394804742527803,0.2243602355433995,0.027476469444956898,1.5021845186252044E-4,0,0.7836497719393325,0.009969843171267222,0.7318376224464288,0.3416999751249952,1.0074419174788798,"p2290"]
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[226.193327271522,3.7776844533284497,"C14H26O2",12,"(9Z)-Tetradecenoic acid",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",372894,{"v":0.7463977206687031,"d":"0.75"},{"v":0.8390073913695847,"d":"0.84"},{"v":1,"d":"1.00"},{"v":0.6372123364373519,"d":"0.64"},{"v":0.5035737839413085,"d":"0.50"},{"v":0.555086082694081,"d":"0.56"},{"v":0.6451567349540733,"d":"0.65"},{"v":0.385145790400076,"d":"0.39"},0.34777508079119535,0.48946643302606774,1,0.18517623671922914,0.1043960661054391,0.1344312526445913,0.18808434764688198,0.06287098463435671,207400.34895833334,233133.65104166666,277868.4114583333,177061.1796875,139927.24739583334,154240.88802083334,179268.67708333334,107019.84895833333,70453.73460241879,37124.87818459179,89635.19745825547,52913.7818314749,65962.32815910497,67516.06701873991,35329.10684486856,40792.41166859507,0.33969920955423716,0.15924289787730675,0.32258145856819126,0.2988446249192728,0.4714044575786399,0.4377313168063484,0.19707350675905178,0.38116678415867533,0.38203357754460415,0.2126056743663275,0,0.9379529215247256,1.5362939565964284,1.213682249646699,1.0473242973799664,3.0096677827216842,"p1964"]
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[305.235510421158,3.8086505670657,"C19H31NO2",1,"17beta-Nitro-5alpha-androstane",7,0,0,288018,{"v":0.7146626230860875,"d":"0.71"},{"v":0.4885877715280991,"d":"0.49"},{"v":1,"d":"1.00"},{"v":0.6112233487918268,"d":"0.61"},{"v":0.7219631745434028,"d":"0.72"},{"v":0.9292479898622541,"d":"0.93"},{"v":0.8763543822209202,"d":"0.88"},{"v":0.3880581817697329,"d":"0.39"},0.2636720303110512,0.01546028025467081,1,0.3309212919846457,0.31258628234499053,0.693422034353218,0.4300510601724953,0.019240173704366,169858.23177083334,116125.640625,237676.109375,145273.1875,171593.3984375,220860.046875,208288.5,92232.15885416667,76725.61961448938,38521.73857407462,34240.7418345617,125913.5819172128,85313.16962865026,58216.96348710936,46207.1173411363,50841.24972898389,0.4517038639493483,0.33172465931508927,0.1440647186820844,0.866736553964666,0.4971821200902676,0.26359209966145836,0.2218419036151122,0.5512312664107947,0.6515231936535842,5.5619557627953045,0,0.501466565780772,0.5167490189189883,0.06199080971167415,0.2611110419508431,5.6301498135668755,"p2220"]
[816.539720157932,3.4324060991075167,"C47H76O11",1,"[GL (18:0/20:4)] 1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-O-alpha-D-glucuronyl-sn-glycerol",5,"Lipids: Glycerolipids","Glycosyldiradylglycerols",251626,{"v":0.9479394916379946,"d":"0.95"},{"v":0.8684602949430413,"d":"0.87"},{"v":1,"d":"1.00"},{"v":1.036912736814608,"d":"1.04"},{"v":1.1684659990719466,"d":"1.17"},{"v":1.1605022469501816,"d":"1.16"},{"v":0.7701298026992841,"d":"0.77"},{"v":0.3900989508899426,"d":"0.39"},0.8239307076160591,0.5992144612978552,1,0.9171570122883816,0.5054169049216906,0.6452248433627721,0.3416398337384252,0.04857560663591171,146580.18229166666,134290.2890625,154630.31510416666,160338.14322916666,180680.265625,179448.828125,119085.4140625,60321.123697916664,43609.464452088054,47529.67532256809,39238.90341574811,78050.28369502915,47404.71770420103,74687.41461595538,41453.438859166694,7611.699067514542,0.2975126908036826,0.3539323331149233,0.25375944807015904,0.4867855029571731,0.2623679876727048,0.41620452691911597,0.3480983727982887,0.12618629430103653,0.018830472961726873,0.10890829838383412,0,0.004269034696835283,0.17919674056249085,0.08653654359688805,0.38778677186660604,5.567137788597453,"p2099"]
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[156.151511868989,4.23283504617625,"C10H20O",10,"(-)-Menthol",5,"Biosynthesis of Secondary Metabolites","Monoterpenoid biosynthesis",306678,{"v":0.7015622553126286,"d":"0.70"},{"v":0.7437645876146777,"d":"0.74"},{"v":1,"d":"1.00"},{"v":0.5670881091058463,"d":"0.57"},{"v":0.9119322639134712,"d":"0.91"},{"v":0.9793416583112815,"d":"0.98"},{"v":1.300501873717767,"d":"1.30"},{"v":0.39866166099188316,"d":"0.40"},0.3225694709020129,0.2818399821759452,1,0.2685210638044849,0.4595716125530903,0.9031176437488921,0.06758967446370799,0.027834108172567356,147325.53776041666,156187.875,209996.38541666666,119086.453125,191502.47916666666,205658.20833333334,273100.6927083333,83717.5078125,83535.61368583587,64263.88934523882,15215.930234685693,104180.4486593011,34165.70614398986,53355.55311351763,34112.60640590624,44053.0274988329,0.5670138046377468,0.4114524853176908,0.07245805781130392,0.8748303935960482,0.17840868845491592,0.2594379944565028,0.12490853123663768,0.5262104504770657,0.5447691942847387,0.6638635247860794,0,0.7455614234346071,0.24450934797069263,0.006113614145360909,2.854192548171238,7.341129133121077,"p1001"]
[244.146137803681,4.1104887099492995,"C16H20O2",4,"[FA (16:4)] 6E,8E,12E,14E-Hexadecatetraen-10-ynoic acid",5,"Lipids: Fatty Acyls","Fatty Acids and Conjugates",348576,{"v":0.9855067365582187,"d":"0.99"},{"v":0.9595027938142363,"d":"0.96"},{"v":1,"d":"1.00"},{"v":1.1119024109191356,"d":"1.11"},{"v":1.0423707162177664,"d":"1.04"},{"v":1.3575732133470226,"d":"1.36"},{"v":1.6223779815480617,"d":"1.62"},{"v":0.3995111580194167,"d":"0.40"},0.979402757589301,0.8840006528931008,1,0.8598872222521448,0.514306931622299,0.16255056780131366,2.4904604666154692E-3,0.04082235366895472,182682.91666666666,177862.578125,185369.52604166666,206112.82291666666,193223.765625,251652.703125,300739.4375,74057.19401041667,159264.75047112964,77802.30364507982,16185.10260799221,179146.35910315983,9072.958621769623,54691.72913921318,21843.590284041456,46187.648934479235,0.8718097640280886,0.4374293033715117,0.08731263953468912,0.8691664912841953,0.046955707505349074,0.2173301874371161,0.0726329425419686,0.6236753842980145,2.8164859144772821E-4,0.00892365398942653,0,0.013298697920967422,0.1791848897654942,1.3505277381821275,18.008681879775903,5.172905476482722,"p1347"]
[185.105277071127,4.287943886650933,"C9H15NO3",5,"8-keto-7-aminoperlagonate",7,0,0,254091,{"v":0.818771651328495,"d":"0.82"},{"v":0.8391331402603558,"d":"0.84"},{"v":1,"d":"1.00"},{"v":0.5309762887940185,"d":"0.53"},{"v":0.8301802550018063,"d":"0.83"},{"v":0.5481778276918584,"d":"0.55"},{"v":0.576457048275669,"d":"0.58"},{"v":0.40009026407759773,"d":"0.40"},0.48347561718981136,0.6074165124442614,1,0.12929511811484076,0.6047916222716014,0.14181119612687307,0.15313649363983028,0.07319999715646157,165798.078125,169921.20052083334,202496.11458333334,107520.63541666667,168108.27604166666,111003.88020833333,116730.3125,81016.72395833333,41184.951465920705,73975.92108088553,69228.30385714956,23797.62182557063,80272.59713846064,47976.54107833224,37195.37868033997,43060.61416229544,0.24840427543961138,0.4353542751236367,0.34187472682919057,0.22133074021883786,0.47750532590414874,0.4322059822439479,0.31864370002727416,0.5315027818755222,0.20755063161992643,0.1033731658770151,0,1.6832497580093946,0.10524184313391799,1.1799361774648653,1.1910149278342963,2.2202110576090397,"p2251"]
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[218.167055248667,3.469374448988167,"C15H22O",21,"Solavetivone",5,0,"sesquiterpenoid phytoalexins biosynthesis",366353,{"v":0.9555720614348836,"d":"0.96"},{"v":0.9013928954021356,"d":"0.90"},{"v":1,"d":"1.00"},{"v":0.722180663883762,"d":"0.72"},{"v":0.8787347522792041,"d":"0.88"},{"v":0.9078603598644706,"d":"0.91"},{"v":0.5396699855178335,"d":"0.54"},{"v":0.47079639792300776,"d":"0.47"},0.7679303493939766,0.5973168750801219,1,0.14450989594785418,0.4861415714103472,0.5343711081573299,0.03778665406596224,0.022359749246979182,301317.4375,284233.296875,315326.7552083333,227722.88541666666,277088.578125,286272.6614583333,170172.38541666666,148454.70052083334,48538.36517045973,72530.10619239791,59296.44331330919,59244.077637698756,62818.26792655719,43431.49634952459,22859.768966905565,31543.356908175105,0.16108714309127806,0.25517807726902303,0.18804761198945077,0.2601586464588279,0.22670825463696545,0.15171374076824307,0.13433301126345193,0.21247799360686784,0.033422958027359416,0.1101558511986954,0,1.0923022542173209,0.19594189431381867,0.15625391213320017,5.217054636561227,6.172902769633567,"p1322"]
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[249.972862802041,16.890192260742165,"C9H15N2O14P3S",1,"2-thiouridine 5'-triphosphate",7,0,0,895591,{"v":0.8541903340158893,"d":"0.85"},{"v":0.41123385107899535,"d":"0.41"},{"v":1,"d":"1.00"},{"v":0.45944934696862344,"d":"0.46"},{"v":0.5442333996599824,"d":"0.54"},{"v":1.3405464281818371,"d":"1.34"},{"v":1.0369253108337992,"d":"1.04"},{"v":0.8393815938421751,"d":"0.84"},0.79864080331767,0.12598218750825466,1,0.14103568241501904,0.3521313235340555,0.6070944499452917,0.9604436371831473,0.6007763563243269,335812.375,161670.54427083334,393135.3020833333,180625.7578125,213957.36197916666,527016.125,407651.9453125,329990.5364583333,316380.2628711623,45126.551634530784,164057.08455976043,69030.28818734015,239230.6769560682,366412.7174259282,430602.3938626599,93163.86586327307,0.942134020138961,0.2791266141773729,0.4173043827160174,0.3821730024739749,1.1181231379145646,0.6952590253778823,1.0562991267772963,0.2823228413249861,0.0258710887556595,1.8505643542361245,0,1.4255188765150386,0.38153587231828145,0.11121015321156773,0.000992463645162411,0.11201987235944484,"n872"]
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[87.1048111259504,10.280054490831152,"C5H13N",2,"n-amylamine",7,0,0,2529291,{"v":0.9948248145880784,"d":"0.99"},{"v":0.7594991088762287,"d":"0.76"},{"v":1,"d":"1.00"},{"v":1.3709995433285012,"d":"1.37"},{"v":0.9075643170480744,"d":"0.91"},{"v":0.98329346088692,"d":"0.98"},{"v":1.7127593634388096,"d":"1.71"},{"v":0.8616769577980226,"d":"0.86"},0.9543889640316423,0.057864889851655145,1,0.08050754388955753,0.4683640223765341,0.8591324745075187,0.07246722765451413,0.37416821177152526,1170631.375,893718.6458333334,1176721.125,1613284.125,1067950.1041666667,1157062.1875,2015440.125,1013953.4791666666,115070.97180768756,133522.36432852785,129398.99802252866,257998.53764713957,192570.2184182223,125031.0740266351,445130.5428686588,239064.45352020714,0.09829821262708559,0.1494008936157163,0.10996573042956857,0.15992132672051154,0.18031761752435707,0.10805907874042864,0.22086021675720025,0.2357745778600079,1.23676919090275E-3,2.3166046566670633,0,2.287760465933615,0.21979767246143928,0.011936725869463753,3.2736048397347304,0.3585219429610005,"p1275"]
[87.0684230639742,11.19766459147135,"C4H9NO",10,"4-Aminobutanal",8,"Amino Acid Metabolism","Arginine and proline metabolism__beta-Alanine metabolism",1754325,{"v":1.001433965909776,"d":"1.00"},{"v":1.071990358255943,"d":"1.07"},{"v":1,"d":"1.00"},{"v":1.0897723339591632,"d":"1.09"},{"v":1.412089892203715,"d":"1.41"},{"v":1.7109188599651648,"d":"1.71"},{"v":0.9598406509374872,"d":"0.96"},{"v":0.8643813433796113,"d":"0.86"},0.9885563868217985,0.7356910016805948,1,0.5589063549098361,0.023482786793483916,0.1362961739092876,0.7421408576258768,0.0451110438637681,783916.5625,839147.6875,782794.0625,853067.3125,1105375.5833333333,1339297.125,751357.5625,676632.5833333334,115783.98570615846,250210.04504230883,41331.58429855921,173421.4115011713,107460.1379496666,400331.6852537913,141176.32155167978,47970.869598339305,0.14769937419986387,0.2981716434061064,0.05280007383622587,0.20329159136685512,0.0972159504605787,0.2989117782611467,0.18789498981276279,0.07089648175383115,8.3365553482273846E-5,0.04937902062094519,0,0.15537505128750892,7.849953672168625,1.9120113174213735,0.04566990540632675,2.8108861153299194,"p1446"]
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[77.998563245128,803.484305826823,3481637,2035118,1958013.125,1898875.75,2395843.75,1904945.875,2531759.75,2916132.25,2977223.75,2838961.75,1694895.5,1953895.875,1167519.375,3352201,1303658.875,1640098.25,3447455.5,3737450.5,2712081.75,1723899,2343392.5,3457478.5,2298961.75,1437550.75,2622209.25,1360869,4170933.75,2887700.5,3291682,2589797,129,"bp",0.897747464611777,1,4170933.75,"n463",1.0000000000000002,"78:100"]
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[159.970947541244,1224.85233561197,2398738.75,590867.875,522726.78125,898219.375,710129.0625,406933.5,1087410.875,1310117.375,3865093.75,774459.75,326392.84375,491242.40625,332597.78125,1750641,244741.484375,357916.96875,3506822.75,2550586,1256041,374084.3125,633650.25,1748207.75,662140.625,393461.25,897508.6875,306606.25,3689527.5,1013108.3125,1591420.25,1023129.6875,135,"bp",0.844032208905899,1,3865093.75,"n478",0.9999999999999999,"160:100"]
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[294.18673860815,203.439898173014,219137.0625,132538.25,290997.96875,186288.59375,403748.59375,144896.828125,840404.6875,1129050.375,933019.5,553324.25,589091.8125,715795.125,406288.1875,420083.125,454056.53125,614014.8125,628910.0625,484024.8125,767134.25,697791.1875,744143.625,822448.25,786836.4375,729962.125,402933.5625,148444.09375,187563.96875,146269.484375,174946.203125,124917.828125,136,"natural alkane chains",0.986160892272625,null,1129050.375,"n481",0.9693725688875093]
[267.158865368534,206.474666849772,97587.875,52683.18359375,89496.6015625,69055.296875,174845.15625,18783.275390625,423615.875,438716.40625,407939.375,362312.53125,361543.9375,449930.59375,219492.703125,150822.03125,215604.921875,272229.5,394370.5625,315603.40625,479309.5,336879.875,403891.28125,341631.40625,345904.03125,486086.03125,141029.4375,64730.51171875,58680.671875,54226.4296875,97746.046875,12491.7177734375,136,"bp|C13 isotope #1",0.945265714066221,null,486086.03125,"n482",0.9532998913260693]
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[193.979841856451,661.893611027644,3124643.5,919379.875,659703.8125,676674.9375,1109494.25,541331.8125,1190836.25,1233747.5,1689925.375,1550404.5,820371.8125,0,341991.75,2145448.25,387198.46875,482280.375,2325020.25,3819084.75,1563121.625,625210.25,1031966.375,2729218.75,1073842.25,448114.34375,1038950.4375,414319.65625,0,1686149.25,0,0,137,"bp",0.936568531786256,1,3819084.75,"n484",1.0000000000000002,"194:100"]
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[292.207531672714,396.359700520833,2373569.25,2582141,2507311,2580324,2535841.25,2464734,2637997.25,2802115,2450790.25,1175735.625,1063415.375,982437.875,2210404.75,2225445,2465840.5,1298041.125,1188118.25,1253895.75,838676.6875,1436879.125,1323925.375,1324363.25,1352973.5,2099148.25,2909759.25,2885251.5,3048185,1041867.8125,1266343.625,785755.75,140,"methylation (-H2O)",0.951104224328002,null,3048185,"n489",0.9659798832563412]
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[92.0474203061848,577.45479329427,1261464.625,1897662.875,2268073.25,1805787.75,1085670.375,1664715,1590008.125,1769252,1790138.5,0,0,0,1346263,1878577.75,2008616.5,2195276.75,1802086.875,1537285.625,2998398,3028569.75,3236798.25,3012338.25,3309885.25,3448723.25,1059955.75,597422.4375,895922.1875,0,0,0,142,"double bond",0.987206209261955,null,3448723.25,"n494",0.856064610168157]
[129.042688405443,583.029251098632,163040.890625,218274.703125,252237.71875,211648.390625,281223.65625,248824.828125,320646.0625,449949.21875,354076.90625,0,0,0,444089.5,867742.875,453858.78125,854008.625,429934.09375,431254.40625,656807.1875,906356.5,767394.625,621405.25,699592.875,790781,280489.90625,164024,69433.4296875,0,0,0,142,"potential bp",0.9783741243844,null,906356.5,"n495",0.9031727850665259]
[93.0507847738907,577.75737508138,49488.6484375,64084.3359375,75690.2578125,60553.53515625,56308.421875,71765.7890625,71912.296875,89721.4375,52629.3671875,0,0,0,49377.8515625,65689.0546875,61509.34765625,87480.6875,95534.2421875,57995.37109375,123393.125,126020.6875,151090.984375,135464.765625,126488.171875,132427.3125,40703.95703125,28790.302734375,20428.275390625,0,0,0,142,"91.04+H2",0.949796259419621,null,151090.984375,"n496",0.8682142374039867]
[72.0209559983216,577.014500935872,54372.75390625,78795.75,87285.25,61551.12890625,52515.09765625,83784.2109375,69839.3203125,74353.5078125,81171.609375,0,0,0,56853.328125,80442.828125,66995.2578125,122582.015625,82338.6640625,86160.1171875,121691.4296875,136430.984375,148820.859375,145193.421875,110137.7421875,145094.9375,46104.8359375,28362.388671875,48358.5234375,0,0,0,142,"minus h2o",0.9449976864797,null,148820.859375,"n497",0.8753099635081067]
[91.0351090198882,577.460823390794,11067.7568359375,36464.97265625,26263.9453125,10022.583984375,24338.54296875,23853.66796875,22939.68359375,28455.7109375,0,0,0,0,51656.76953125,54554.8515625,46639.58984375,109272.2578125,77938.296875,94212.2578125,103463.203125,128431.15625,128301.75,106026.546875,132114.484375,143449.78125,33028.12890625,30148.830078125,19780.724609375,0,0,0,142,"93.05-H2",0.893681274435872,null,143449.78125,"n498",0.9705191170383106]
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[85.0164345240758,799.798069254557,3171246.25,2876035,2913952.5,3064543.5,2997089.5,3002265.75,3102602,2991307.75,3008224,3124700.5,3430328,3460011,2779976.75,3017046,2973720,2856768,2706403,2764475.75,2803160.5,2504475,3010741.75,2654801.75,3204003.75,3349849,2846725.25,2995947.75,2844527.75,3357944.5,3184541.75,2819768,144,"bp",0.845030393072023,1,3460011,"n501",1,"85:100"]
[202.157086852228,244.833167521158,82684.4609375,52400.4375,74999.1171875,193519.875,177456.125,190650.4375,494751.875,417014.34375,420916.9375,2355151.5,1654351.75,3446988.75,543286.25,698145.6875,572261.8125,1537598.625,1685930.875,855075.125,1057504.875,1061780.5,1556580.625,1245096.375,1343893,1630973.625,39994.5234375,33776.78515625,15119.5966796875,46139.26953125,56357.88671875,48879.921875,145,"bp",0.974677292090612,1,3446988.75,"n502",1,"202:100_222:11"]
[222.125746742356,246.376967875162,68205.828125,34275.32421875,91224.2109375,54812.4375,44517.203125,80003,142323.984375,92418.8359375,76949.6171875,254721.359375,209686.765625,374939.40625,121361.6875,121657.4140625,132771.90625,254432,226009.421875,117910.453125,145770.828125,189968.3125,222738.625,200284.578125,242113.1875,264123.375,22791.33203125,9623.62109375,22075.892578125,39161.23828125,58188.81640625,58420.78515625,145,"potential bp",0.895149169349652,null,374939.40625,"n503",0.9563760105290092]
[113.944598289174,1050.78481950431,53729.78515625,31904.650390625,57393.7421875,71252.1953125,36083.640625,39149.0234375,69903.1953125,55359.4375,20075.83984375,2260395.5,3388912.5,3102458.75,197452.375,86712.6328125,196880.21875,1089717.75,873798.375,415319.03125,1793600.625,2127273.25,1413103.625,1191453.625,1346674.625,1672487.25,53982.078125,73233.859375,0,20337.001953125,23402.296875,38591.23046875,146,"bp",0.987653352275759,1,3388912.5,"n504",1.0000000000000002,"114:100_116:9"]
[115.940290930901,1054.89500732421,0,0,0,0,0,0,0,0,0,213239.21875,318019.375,292654.9375,0,0,0,59325.67578125,64577.0078125,0,111561.359375,119893.8671875,135541.875,115613.734375,0,125077.5,0,0,0,0,0,0,146,"halogen (F) exchange (hydroxy)",0.964279492223378,null,318019.375,"n505",0.9523738073019192]
[243.001678583651,1051.45123291015,0,0,0,0,0,0,0,0,0,57897.94921875,96249.7578125,108515.5703125,0,0,0,22105.06640625,0,0,0,27989.6484375,29356.625,18713.169921875,0,32666.130859375,0,0,0,0,0,0,146,"potential bp",0.947537465632239,null,108515.5703125,"n506",0.8826192294491448]
[77.9985816127518,820.960835774739,0,0,0,0,0,0,0,0,0,2576363,1545065.125,2023122.5,0,0,0,1640098.25,0,0,2542188.5,1757309,2343392.5,0,2298961.75,1437550.75,0,0,0,2858207.5,3384720.75,2456823,147,"bp",0.821061456934585,1,3384720.75,"n507",0.9999999999999998,"78:100"]
[77.9985674308064,1364.07333577473,3257727.25,1452568.875,1217063.5,2277739,1845621.875,1196965.875,2284004.5,1441126.875,2816453.75,2045269.875,1397648.25,1677498.875,1952816.5,2427354.75,1272100,1476321.375,3379005,2800444.75,2446978.75,1436848.875,1961639.375,2982040,2027031.125,1761471,1299623.125,1268265.125,2074039.875,2559027.5,2936556,2269328.75,148,"bp",0.982940265496118,1,3379005,"n508",1,"78:100_118:93"]
[118.011712544021,1362.78966471354,3114868.5,1951085.375,1355152.125,2204058,1817537.75,1538608.5,1896994,1665831.25,3154978.25,1618352.25,1164823.875,979299.1875,1773575,2308957.25,1039998.9375,866614.125,2894176.25,2831437.25,2669452.5,1103706.5,1293939,2285388.25,1405277.125,1041797.4375,1438353.125,779287.5,2963618.75,1512407,1903651,2041026.875,148,"potential bp",0.973649709550114,null,3154978.25,"n509",0.7765577969738244]
[101.960509236991,697.53470187717,0,61710.8125,55907.046875,0,130349.65625,54205.48828125,0,31402.771484375,202753.96875,1985300,2050990.625,2349562,86868.0390625,82005.9765625,177265.515625,641228.25,496033.0625,409196.15625,823165,803142.3125,994614.75,1021392.4375,822395.4375,924129.625,16156.2197265625,147745.140625,96996.59375,2328801,3355040.5,2723795,149,"bp",0.805404940803122,1,3355040.5,"n510",0.9999999999999999,"102:100"]
[88.052479504624,452.658734130859,1082855.125,911467.6875,735979.5625,1142787,1120597.375,972671.8125,3307136,3023719,2527329,0,0,0,1898559.625,2115784.75,2438382.75,0,0,0,0,0,0,0,0,0,445873.0625,409327.8125,426683.71875,0,0,0,150,"bp",0.990532945388845,1,3307136,"n511",0.9999999999999999,"88:100_152:15"]
[152.014411859375,457.849261474609,172407.703125,222321.515625,221407.34375,180565.5625,192641.640625,252392.203125,480124.78125,426843.34375,188307.40625,0,0,0,289373.875,324725.3125,411360.15625,0,0,0,0,0,0,0,0,0,130058.21875,128692.390625,80108.703125,0,0,0,150,"+/-SO2 (sulfur compounds)",0.980615343147557,null,480124.78125,"n512",0.9424749215242844]
[89.0558689254377,451.946396891276,55128.44140625,46341.0625,36739.6640625,53182.29296875,50593.57421875,39841.41015625,148083.703125,134665.71875,107002.421875,0,0,0,96498.0859375,103115.703125,116858.21875,0,0,0,0,0,0,0,0,0,14295.5458984375,13982.1376953125,30455.4921875,0,0,0,150,"bp|C13 isotope #1",0.966922520824258,null,148083.703125,"n513",0.9959217577905985]
[225.88908405856,555.846333821614,0,0,0,0,0,0,0,0,0,0,1823817.25,530485.75,11782.0634765625,0,32736.732421875,3286598.5,1324884.75,964727,1795477.375,2291276.5,1320699.125,929655.9375,2555818,2519880,0,10963.7548828125,0,660668.625,0,0,151,"bp",0.944615523272467,1,3286598.5,"n514",1,"226:100"]
[306.223292531745,1439.32899576822,2679101.75,2828202.25,3048583.75,2103847.25,2969360,3213785.5,2853203,1680136.5,2013907.375,2585848,2958382,3226605.25,2589969,2646355.5,2645767,2946713.5,2487333.5,2215114.75,2618795.25,3022281.75,2700705,2413133,3175557.25,2738652,2596934.5,2777514,2003685.75,2918125.25,2519226.75,2795259.5,152,"bp",0.990809584283086,1,3226605.25,"n515",0.9999999999999999,"306:100"]
[173.984209236397,1386.47965494791,1123336.625,543250.4375,373716.3125,1784137.625,699947.3125,477844,592348.75,601231.6875,1807228.375,2620110.75,1026709.125,925485,1237883.25,1223380.75,567064.4375,686853.625,2982629.25,3184868.75,1061206.875,516390.09375,2154888,3088865,511965.1875,970699.25,465531.8125,480497.9375,1975246.625,1120677,998286.5,2267524.5,153,"bp",0.989636581556106,1,3184868.75,"n516",1,"174:100"]
[118.011711374856,1358.02934163411,1399224.625,1088992.75,1345556.375,1640081,1737940.25,1080810,1434285.875,1772804.25,1482035.875,2121384.25,1343023.625,1320548.25,1328221.875,2237072.75,1299476.875,1294055.125,2106727,1940089.75,3150813.75,1572418.75,1969029.875,2285388.25,1570884.375,1137946.625,883774.4375,1101862.875,1586536,3181757.25,2447391,2922144.75,154,"bp",0.968773938718338,1,3181757.25,"n517",1,"118:100"]
[157.97081985311,416.014328002929,0,0,0,0,0,0,3058858.5,510177.9375,1467364.25,0,0,0,2229776.25,1348867.375,2187897.5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,155,"bp",0.889958913322748,1,3058858.5,"n518",1,"158:100"]
[85.0164356508071,883.522928873697,2273778.75,2364116.75,2292470.5,2373883.75,2539471,2411275.25,2193910.25,2191896.5,2679747.5,2865601.5,2858783.25,2996448,2409696,2659885.25,2452900.75,2685106,2734079.25,2528607.75,2440249.75,2437797,2695341.25,2710413,2688076.25,2454244.5,2342568,2352519,2579512.25,2744975.25,2784436.5,2643717.75,156,"bp",0.84353238746211,1,2996448,"n519",1.0000000000000002,"85:100"]
[77.0017999346104,709.433632405598,2701837.25,1557454,1321252.5,1423718.875,1708018,1105844.875,1347138.875,1348414.375,2130982.5,1900570.75,1229173.875,1597262.375,871596,1649505.875,982309.4375,1202230.25,2766366.75,2891490.75,2090339.25,1248552.125,1781772.875,2568432.25,1758050.875,1141049.5,1046489.5,1033185.125,2614350,2122181.25,2620563.75,2172907,157,"bp",0.944835508185361,1,2891490.75,"n520",1.0000000000000002,"77:100_118:42_196:31"]
[118.011718217218,712.590600585937,1006864.3125,611495.4375,380173.75,544680.0625,837079.125,705765.9375,766012.8125,614092.8125,768352.0625,830419.6875,535827.9375,512146.46875,289009.34375,815042.4375,353102.4375,364845.125,864222.8125,999152.75,1009942.1875,496578.46875,588320.4375,852879.25,641146.5625,295483.59375,558758.1875,360244.5,1206483.5,1114819.625,924343.8125,675343.875,157,"potential bp",0.808497797614803,null,1206483.5,"n521",0.8274854305492206]
[195.977369431901,705.644264729817,620787.625,171013.046875,141857.15625,155729.5625,238950.28125,131445.765625,230496.015625,319855.03125,284950.15625,287189.6875,179855.6875,169681.015625,66593.875,453043.6875,79927.2421875,113363.9609375,440451.375,658134.5625,295131.25,128298.8828125,199739.015625,475695.09375,185798.84375,91526.25,229905.953125,82274.953125,899496,273161.96875,406794.21875,265174.03125,157,"potential bp",0.863363444326619,null,899496,"n522",0.8232423575327307]
[160.088940357214,264.805264282226,2038906.75,1244985,2668947.5,1092718,1114978.125,2405041.25,1325885.125,1039120,1830576.75,2822213.25,1706453.25,1523816.5,1934641.75,1434642.5,1999822.125,1520061.25,2477682.25,1555409.375,1981593.875,1915272.625,2194508.5,1846097.375,1514450.375,1714735.25,504127.40625,298489.5625,235383.71875,1157055.125,1548962.75,1686097.5,158,"bp",0.979710748536289,1,2822213.25,"n523",1,"160:100_136:52_160:38_108:22_142:15_180:13"]
[136.052532356308,264.509196980794,1062320.625,665098.125,1325055.5,622541.5625,557082.5,1269038.375,645677.875,570025.6875,879409.875,1456590.5,946583.9375,852465.1875,885386.3125,682050.875,917162.6875,787849.375,1112276.875,815921.625,959703.1875,1078757.75,1072703.5,1017909.8125,873813.0625,948776.625,310629.15625,159070.4375,120206.453125,595893.9375,743753.5,807087.8125,158,"fragment?",0.981019730362243,null,1456590.5,"n524",0.9798701150225395]
[160.146421883223,261.186265055338,805874.5625,354033.875,1059376,456342.6875,543009.875,744513.25,684796.4375,660628.125,785356.6875,961282.875,632018.75,423333.3125,706257.125,509330.71875,873165.9375,990045.125,808416.6875,551576.0625,872580.5,995899.625,955880.6875,915528.8125,879211.5,963641.3125,271931.875,123433.015625,121798.296875,510219.125,666537.5625,723627.75,158,"centroid artefact",0.993706910214007,null,1059376,"n525",0.8274633320746722]
[108.057554067645,264.763198852539,475420.21875,304205.6875,620291.0625,277457.375,289879.15625,503564.90625,355533.875,338687.28125,436047,624603.5625,381733.78125,435491.84375,413368.1875,360956.65625,393201.34375,379629.90625,547365.375,367816.3125,506403.09375,465485.375,494193,518313,416134.34375,443152.8125,131162.96875,96045.4375,60082.66015625,277400.21875,410681.6875,380422.0625,158,"fragment?",0.977285090216472,null,624603.5625,"n526",0.9620346891655296]
[142.078377535156,265.019797770182,386807.59375,219899.203125,424114.1875,194752.765625,177338.125,373068.03125,200069.921875,158686.640625,266879.4375,425053.15625,276398.375,255033.375,363457.65625,217665.40625,285902.4375,266048.21875,358811.46875,248025.609375,317314.34375,305894.25,324747.875,300327.96875,270572.6875,269704.3125,75125.109375,50713.20703125,32863.1875,203663.234375,284306.3125,261255,158,"minus h2o",0.966625939599972,null,425053.15625,"n527",0.9723988699164566]
[180.115245930283,262.60850016276,322288.5,181867.28125,379610.375,150663.671875,203819.65625,317213.1875,214600.390625,182568.296875,270843.1875,362914.15625,256225.15625,230905.984375,272861.75,198123.328125,285787.53125,253603.15625,345123,237515.53125,267955.25,334578.34375,311105,263882.84375,240518.390625,337090.25,76019.7578125,54192.31640625,34546.94921875,167151.328125,252849.9375,224497.75,158,"potential bp",0.974718775333359,null,379610.375,"n528",0.955354322850375]
[137.055850393801,264.309098307291,115680.9296875,75521.3671875,135181.875,50755.78125,53403.25,136123.671875,92214.3828125,64621.4375,75669.1953125,131534.0625,72028.5546875,95092.8671875,83810.1875,75607.109375,73874.4375,67112.921875,122711.0078125,60063.9140625,79767.890625,112379.59375,119047.2421875,97087.1015625,98567.9453125,94775.296875,31366.951171875,9443.287109375,9824.75390625,53861.9140625,84576.8671875,75139.09375,158,"fragment?|C13 isotope #1",0.927887171813636,null,136123.671875,"n529",0.9142740115997592]
[161.90436173239,309.899399820963,1022025.6875,1054310.625,2232466.25,1917484.875,1749838.5,1619301.375,1509294.375,1519514.25,2000623.625,717739.1875,904928,1019162,2309405.25,2743631.25,2501586.75,1151094.125,982885.875,1626709.125,1583772.25,1430618.875,1255990.375,1454510.5,1221439.875,1287120.125,126258.328125,161857.765625,117875.78125,280558.59375,280651.71875,307080.09375,159,"bp",0.98265400911513,1,2743631.25,"n530",0.9999999999999999,"162:100_226:41_166:31"]
[225.901818031772,310.981263224283,518012.21875,475107.09375,812926.9375,779833.25,712217,725626.9375,706382.0625,634540.875,938258.0625,348599.78125,402413.375,395501.59375,1023265.5,1125194,1038020.3125,453271.59375,445752.6875,656625.125,612748.6875,678461.625,550983.625,620593.875,701464.4375,651553.75,53898.60546875,78887.1640625,71160.7890625,141484.453125,156330.8125,108661.140625,159,"potential bp",0.954136880740577,null,1125194,"n531",0.9807067165299388]
[165.898422193458,311.860801188151,337023.59375,385834.78125,629534.625,612054.75,499785.0625,433618.0625,520866.15625,530917.6875,699678.8125,257599.546875,375505.625,315044.5,782928.1875,853862.25,813509.4375,426354.625,391420,596714.6875,466861.25,504682.125,493462.5,487865.03125,592921.625,442413.125,47033.84375,77166.9375,46044.2734375,104867.8046875,76860.390625,55392.06640625,159,"potential bp",0.977884477319632,null,853862.25,"n532",0.9686410922512332]
[186.162063665099,232.299698893229,1779968.375,1600833.25,2003145.5,2248351,2405246.25,1948315.75,2736039.25,2325950.75,2393529.5,1030796.5,702095.875,947377.6875,1653283.875,1606514.125,1868882.125,1143675,986075,1053318,1889232.875,2154999.75,2599427,2271268,2311749,2412228.25,316010.09375,443367.75,254062.359375,328006.40625,359427.8125,442760.90625,160,"bp",0.99105437071572,1,2736039.25,"n533",1,"186:100_213:76_220:21_187:13_184:12_214:11"]
[213.082549235196,231.530732218424,1774703,1652253.375,1797330.75,1949668.125,1940785.5,1771952.75,1512165.375,1715831.5,1903950,708642.375,737235.375,848188.25,1024070.5625,1126383.875,1199688.875,936123.8125,933714.6875,867456.875,1554226,1597533.75,1972142,2066465,1925099.75,1982084.5,519130.25,476706.28125,411739.9375,563008.9375,685497,574886.125,160,"potential bp",0.982790798467822,null,2066465,"n534",0.9339753274609055]
[220.182822294949,227.316901143391,388612.6875,257041.015625,287480.875,476982.9375,450816.5,416878.40625,533622.5625,560587.875,567833.0625,327922.5,176182.875,214228.4375,282234.96875,343513.21875,381607,387568.1875,260942.296875,226572.875,443573.84375,430445.25,454435.3125,433774.96875,410382.4375,449094,131451.359375,137837.921875,114222.1328125,139799.359375,176267.03125,296327.40625,160,"potential bp",0.965747096750346,null,567833.0625,"n535",0.9014212257030846]
[187.165416840644,232.070552431303,271979.71875,199290.25,291893.4375,283455.09375,339553.53125,266443.625,338825.0625,357191.28125,341231.78125,98502.7109375,129957.8828125,0,188736.171875,200065.359375,282305.34375,171032.4375,115781.3203125,159230.40625,267728.21875,275897.15625,342592.375,302705.53125,316374.0625,310358.90625,47414.2890625,40972.01953125,33131.4375,55596.47265625,29446.88671875,46862.42578125,160,"bp|C13 isotope #1",0.950654932254169,null,357191.28125,"n536",0.9633739874613068]
[184.146442184188,237.804531351725,150172.34375,141293.453125,212300.359375,190725.859375,204992.359375,165333.90625,247576.6875,210740.265625,235379.484375,194125.125,211005.125,206632.015625,215754.328125,197271.71875,211159.765625,196241.6875,180810.8125,131303.5,236603.625,232618.765625,303924.25,225780.53125,283721.03125,315280.96875,53352.09765625,56873.50390625,41902.99609375,79591.96875,83650.3515625,129776.2578125,160,"double bond",0.899836741065732,null,315280.96875,"n537",0.8185044401258665]
[214.085775361823,232.91989847819,218652.359375,197545.859375,200203.078125,249672.515625,256984.078125,252690.640625,200688.4375,231830,252685.6875,92967.5546875,97627.0625,59938.97265625,112834.2421875,149136.65625,153063.0625,93244.421875,111391.625,125359.640625,233512.078125,197534.421875,197669.3125,243859.171875,291513.71875,282297.40625,65309.875,79329.0859375,96865.3671875,76272.875,93548.9453125,67387.8515625,160,"potential bp|C13 isotope #1",0.867906458162846,null,291513.71875,"n538",0.8853057103544706]
[159.970968839429,666.200929914202,2062800.125,483156.0625,355471.5625,412493.40625,648309,342113.3125,670442.1875,967788.5,931250.6875,971516.125,430740.03125,574563.8125,211268.75,1356456.875,250423.890625,343400.125,1288377.625,2215123,886927.4375,381320.53125,629677.75,1594500,593706.5,304234.96875,648103.9375,283093.375,2690549.75,1236552.25,0,0,161,"bp",0.881706660606198,1,2690549.75,"n539",1,"160:100_137:46_196:26"]
[136.989982057579,671.459373737203,908485.0625,359375.4375,286855.15625,267261.125,439021.84375,305325.40625,506186.375,598308.1875,575793.375,599260.25,322061.59375,0,134032.578125,724055.75,162429.890625,204173.703125,759835,1044440.375,535705.75,244258.921875,384791.28125,825530.6875,406050.34375,192578.796875,472566.1875,158263.625,1242104.5,688107.125,925434.25,462632.1875,161,"fragment?",0.827272430403132,null,1242104.5,"n540",0.8047338438547771]
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[189.108192323607,261.6547369706,0,0,0,0,0,0,700616.5625,806310.4375,711495.125,1078651.125,1288165.5,1136987.75,1957132.5,2132177.5,1418695.375,1558463,1362238.75,1353154.125,1643227.375,1281668.75,1241409.625,1250658.5,1208971.875,1311599.125,0,0,0,0,15238.0634765625,0,0,"potential bp|C13 isotope #1",0.960743201801824,null,2132177.5,"p11",0.7847104465044222]
[150.114181844307,262.301370721114,0,0,0,0,41963.3671875,0,1499953.125,1244550.5,1452566.625,1004878.375,942801.8125,1051386.375,1159873.75,946447.5,973467.1875,861991.125,797513.875,923286.875,961003.5,762045,952185.9375,804206.25,774670.3125,884077.4375,0,0,0,0,0,0,0,"bp|O18 isotope #1",0.97674313334409,null,1499953.125,"p12",0.9885408071163927]
[186.125648158539,264.845266723632,267426.15625,211998.8125,262409.03125,320284.90625,367266.875,316338.28125,927234.125,1242130.75,791232,1287995.75,1061560,896339.3125,1335527.5,1317201.875,1248737.375,1250239.375,992380.5625,930317.1875,1100419.75,1306584.5,1207284.125,1175779.875,1181169,1362954.375,723145.0625,567184.875,673790,105696.1171875,103937.4765625,90566.9140625,0,"potential bp",0.966943992812677,null,1362954.375,"p13",0.8254040148084522]
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[605.935149107434,406.502112494574,0,0,0,0,0,0,0,0,0,2859600,2831486,2232847.5,1458595.625,1319601.75,1733590.375,2261036.25,2102197,2714755.5,2147368.25,2215341,2182315,2147721.5,2135493.25,2120127.5,2871550.25,2709086.75,2795436.5,0,0,0,35,"potential bp|S34 isotope #2",0.99379209925739,null,2871550.25,"p312",0.9866511639437288]
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[837.903509246021,406.807056003146,0,0,0,0,0,0,0,0,0,1797705.75,2014280.125,1426998,807350.8125,700579.0625,1066987.375,1453679.25,1322409,1811313.125,1320326.75,1386453.75,1386930.5,1337650.875,1434886.625,1351490.125,1918305.375,1861807.625,1785803.125,0,0,0,35,"potential bp|N15 isotope #2",0.984782245539493,null,2014280.125,"p314",0.9799013757699849]
[956.883682926188,407.439442952473,0,0,0,0,0,0,0,0,0,1482581.25,1596986.75,1278179.625,627036.0625,572085,813694.25,1188660.5,1129987.125,1368311.875,1185994.125,1171827.625,1045836.125,1147596.875,1183611.875,1105369,1527200.625,1283499,1459291.25,0,0,0,35,"potential bp",0.983203804161203,null,1596986.75,"p315",0.988404851339214]
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[958.880965768965,406.246109008789,0,0,0,0,0,0,0,0,0,1093342,934996.8125,829502.8125,431114.03125,343388.03125,554496.125,822747.625,792458.8125,962120,756436.375,786389.3125,792029.25,748539.9375,805147.3125,737064.25,1056621.375,890210.0625,938541.8125,0,0,0,35,"potential bp|N15 isotope #2",0.985946950141799,null,1093342,"p317",0.986833246670547]
[607.932282768113,400.434889051649,0,0,0,0,0,0,0,0,0,886325.375,1064579.75,803801.25,466097.3125,461122.84375,591457,756280.1875,700724.8125,873017.1875,735367.5,743408.625,707203.5625,722798.375,744835.8125,740316.5,723399.1875,781976.1875,719181.375,0,0,0,35,"potential bp|S34 isotope #2",0.990196361485715,null,1064579.75,"p318",0.9864653974293615]
[835.90637479771,410.604554918077,0,0,0,0,0,0,0,0,0,905127.625,952633.5,739154.375,375655.6875,324487.96875,425815.09375,607442.75,556504.625,766335.6875,707836.3125,648797.375,601019.9375,671538.9375,702312.1875,684596.4375,943196.0625,795541.5625,841905.25,0,0,0,35,"potential bp",0.986317122848276,null,952633.5,"p319",0.9789946066522183]
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[373.965379018174,403.190612792968,0,0,0,0,0,0,0,0,0,534596.875,577268.125,452068.5625,321751.8125,320872.34375,411746.53125,458156.125,396096.78125,562164,443856.59375,429715.1875,416464.75,403623.65625,492750,425534.84375,564760.75,462790.09375,465758.78125,0,0,0,35,"potential bp|S34 isotope #1",0.979643732639857,null,577268.125,"p322",0.98223009773485]
[843.895205199444,404.333279079861,0,0,0,0,0,0,0,0,0,310502.8125,289732.28125,267900.40625,156649.9375,133547.671875,220953.109375,301834.09375,265939.625,299350.53125,271570.09375,314427.21875,278766.90625,251467.96875,284006.9375,276851.875,283945,280227.8125,286534.625,0,0,0,35,"potential bp|N15 isotope #2",0.967655380237459,null,314427.21875,"p323",0.9939795477399019]
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[182.094442292333,276.263900248209,937627.5,600053.5,670981.6875,670265.6875,1156361.125,1059649.75,1067552.375,768237.1875,891272.9375,572029.9375,530136.125,609246.1875,683771.0625,724276,652626.9375,764873,597637.3125,662483.375,1136872.125,968969.6875,789041.8125,1058345.375,918641.625,971175.0625,413364,698724.3125,535396.1875,557419.3125,492442.78125,332726.59375,37,"potential bp",0.974988292888369,null,1156361.125,"p331",0.7529310365361349]
[152.124162927725,285.781432088216,171745.15625,158286.828125,214479.625,342388.15625,492778.15625,278041.75,343302.8125,299649.53125,301436.125,376648.875,330347.59375,335300.40625,290048.40625,298221,287879.3125,334636.96875,243923.75,310429.65625,473425.0625,486454.0625,437959.53125,375548.5,393615.96875,412855.75,64828.17578125,122597.6171875,54562.36328125,22703.294921875,13274.97265625,55947.265625,37,"2M+NH3|C13 isotope #1",0.928560695261561,null,492778.15625,"p332",0.7863947117657465]
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[369.972051193744,397.132190410907,40847.51953125,17707.85546875,86708.7109375,24316.125,0,30598.12109375,0,0,116850.5625,{"v":17107546,"d":"1.71E+07"},{"v":17611236,"d":"1.76E+07"},{"v":17023560,"d":"1.70E+07"},{"v":10082410,"d":"1.01E+07"},9111729,{"v":11159146,"d":"1.12E+07"},{"v":17724924,"d":"1.77E+07"},{"v":16567507,"d":"1.66E+07"},{"v":16728286,"d":"1.67E+07"},{"v":15930149,"d":"1.59E+07"},{"v":16236379,"d":"1.62E+07"},{"v":15505115,"d":"1.55E+07"},{"v":13930091,"d":"1.39E+07"},{"v":15839267,"d":"1.58E+07"},{"v":13597584,"d":"1.36E+07"},{"v":17372992,"d":"1.74E+07"},{"v":16373669,"d":"1.64E+07"},{"v":17093612,"d":"1.71E+07"},0,22543.611328125,45412.41015625,39,"potential bp|S34 isotope #1",0.99682350149999,null,17724924,"p337",0.9842013015104916]
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[839.90066740799,394.649052937825,0,0,0,0,0,0,0,0,0,1316973.5,1512554.375,1350484.75,795995.375,698683.625,988570.625,1344359.5,1212888.875,1391197.375,1349241.5,1360021.625,1193609.75,1223479.75,1275517.375,1286640.875,1383899.5,1341576,1401881.375,0,0,0,39,"potential bp|N15 isotope #2",0.990076145382368,null,1512554.375,"p339",0.9849733191005]
[837.903519824331,391.999335394965,0,0,0,0,0,0,0,0,0,1313446.5,1282155.375,1277465.625,807350.8125,700579.0625,1066987.375,1239477.875,1283970.875,1355432.375,1320326.75,1230929.125,1298301.5,1277490.25,1208453.5,1277330.5,1316793,1387000.125,1423973.5,0,0,0,39,"potential bp",0.983344902891476,null,1423973.5,"p340",0.9833768666488194]
[724.915005098194,390.875391642252,0,0,0,0,0,0,0,0,0,1136586.125,1170016.375,1202404.375,743343.625,613566.5,875107,1054812.125,1049033.75,1132542,1172392.5,1116747.25,1024808.1875,1043165.3125,994427.1875,1022767,1091491.625,1222581.625,1124026.75,0,0,0,39,"potential bp",0.986012889212755,null,1222581.625,"p341",0.9813013369045558]
[954.88646853557,395.949998643663,0,0,0,0,0,0,0,0,0,961013.6875,1093509.375,946139.625,558084.375,477354.21875,721625.625,981057.625,874565.4375,971404.1875,952224.375,953567.875,875381.6875,927723.5,926616.25,943366.25,974705.0625,1092379.125,1052126.625,0,0,0,39,"potential bp",0.982910697547685,null,1093509.375,"p342",0.9811576231310979]
[490.948768608195,393.219165378146,0,0,0,0,0,0,0,0,0,641157,649297.8125,644765.1875,426910.71875,421822.75,537914.8125,590430.875,574288.875,659486.9375,650397.125,583045.4375,613431.25,603563.625,572649.375,575744.6875,624221.875,593277.25,680835.4375,0,0,0,39,"potential bp",0.988215364553359,null,680835.4375,"p343",0.9771576233707177]
[960.878414564116,394.973108927408,0,0,0,0,0,0,0,0,0,317403.3125,354470.59375,361711.59375,181490.5,163511.359375,246897.125,321447.84375,336569.5625,375335.5625,330627.65625,319788.6875,314005.34375,325351.59375,279581.1875,328453.8125,321426.96875,323104.15625,347888.34375,0,0,0,39,"potential bp",0.952988647790317,null,375335.5625,"p344",0.9850511831287836]
[726.912314181223,392.352888319227,0,0,0,0,0,0,0,0,0,295244.375,307887.125,320155.71875,172482.140625,179440.765625,220618.5,316541.03125,270953.21875,313818.46875,296370.90625,302798.21875,293848.25,296243.90625,295006.625,283680.65625,308011.3125,287194.1875,302578.65625,0,0,0,39,"potential bp|N15 isotope #2",0.973559797811467,null,320155.71875,"p345",0.9875938592008104]
[721.919614930652,391.662390814887,0,0,0,0,0,0,0,0,0,117704.359375,130251.3515625,142615.234375,73962.359375,72095.6875,89510.8203125,128369.9921875,107302.0390625,142011.015625,118865.3828125,108922.5,111235.8046875,103035.9453125,108121.375,112033.21875,158128.09375,136217.578125,127674.6875,0,0,0,39,"potential bp",0.921615633579994,null,158128.09375,"p346",0.9791385929012772]
[962.87551043013,399.222888522678,0,0,0,0,0,0,0,0,0,116096.8671875,100914.96875,107586.6015625,49220.9375,49449.8359375,65053.0078125,104710.0234375,87344.8984375,121536.6875,92775.0625,101024.203125,95939.203125,115839.421875,105142.9921875,85272.3125,112386.5703125,109579.1171875,129781.1640625,0,0,0,39,"potential bp|N15 isotope #2",0.888213177855502,null,129781.1640625,"p347",0.9721767224069231]
[245.005337723625,564.537515574488,83466.953125,48494.74609375,39016.375,106940.390625,125028.34375,31979.70703125,47293.07421875,19570.412109375,154946.984375,4791258.5,2791949.75,3287627,58375.08984375,93658.8125,84472.1640625,5391897.5,{"v":12082267,"d":"1.21E+07"},{"v":15367498,"d":"1.54E+07"},{"v":12154870,"d":"1.22E+07"},8228661,{"v":11672931,"d":"1.17E+07"},{"v":17936420,"d":"1.79E+07"},{"v":11424162,"d":"1.14E+07"},7349929.5,5259322,5958912.5,3948464.25,0,47829.26171875,115053.8125,40,"bp",0.987857832928077,1,17936420,"p348",1,"245:100_247:44_321:25_323:19_204:15"]
[247.002544582376,566.861706769024,39681.8515625,25601.4609375,18948.58984375,56882.4453125,52057.52734375,0,27174.90234375,0,98446.9140625,2812082.75,1491874.75,1783304.625,36801.8515625,59235.98828125,54838.3359375,2398051,5670350,7045352.5,5706348,3782275.25,5411137.5,7890906.5,5210830,3408851.75,2705913.25,3171033,2127844.5,0,38056.54296875,36371.1640625,40,"potential bp",0.988763426111863,null,7890906.5,"p349",0.9974835841309222]
[320.961710782524,561.279264322916,0,0,0,0,0,0,0,0,0,1611021.25,924600.25,1137909,0,0,0,1456169.5,2967450.25,3759613.5,3126881.25,2213530.25,3017256.5,4474583,2755744.5,1646270.5,1684001.875,2122762,1310714.375,0,0,0,40,"potential bp",0.985409690700603,null,4474583,"p350",0.9912524433043421]
[322.958767215779,562.28340250651,0,0,0,0,0,0,0,0,0,1203819.625,751479.375,820354.5,0,0,0,1017306.5,2386104.25,3051182.5,2511600.5,1605116.125,2291700.25,3322562.25,2348436,1312185.625,1321217.875,1606220.25,1051351,0,0,0,40,"potential bp|S34 isotope #1",0.985715531986606,null,3322562.25,"p351",0.9920516679652898]
[203.978923289589,566.24384765625,0,0,0,12278.6552734375,21054.35546875,0,0,0,28445.845703125,735649.625,452354.3125,513280.71875,0,0,12351.765625,701660.3125,1626631.75,2276760,2053205.25,1123227.375,1639862.25,2754479,1575041.875,886899.75,826558.1875,954973.9375,586312.625,0,0,20596.91015625,40,"2M+ACN+H",0.980437938010454,null,2754479,"p352",0.9948624312974137]
[248.003595840135,561.695666503906,0,0,0,0,0,0,0,0,0,216979.265625,132663.796875,148220.140625,0,0,0,175700.953125,456769,476389.34375,415375.375,289705.96875,400471.25,660607.75,427191.78125,244630.453125,249978.34375,286841.53125,145235.140625,0,0,0,40,"potential bp",0.96805361663179,null,660607.75,"p353",0.990197849846676]
[223.986685491539,570.231131998698,0,0,0,0,0,0,0,0,0,148291.0625,99701.671875,103574.234375,0,0,0,102856.09375,247223.703125,301791.09375,295287.8125,171897.578125,265862.5625,439499.125,247311.90625,134836.671875,160896.03125,173089.484375,115514.1796875,0,0,0,40,"fragment?",0.964912091114353,null,439499.125,"p354",0.9844006539129635]
[162.951943597614,560.647603352864,0,0,0,0,0,0,0,0,0,124291.328125,35897.1171875,47543.796875,0,0,0,61456.359375,193774.296875,160886.359375,181836.265625,116864.9296875,165980.84375,307248,148186.578125,93940.125,97535.90625,129682.1015625,89511.1796875,0,0,0,40,"2*acetonitrile",0.959853938658366,null,307248,"p355",0.9647644714949496]
[260.982856703313,568.970463053385,0,0,0,0,0,0,0,0,0,159603.96875,138176.140625,105002.5703125,0,0,0,107809.671875,91388.2421875,138570.640625,170240.6875,244459.9375,237569.0625,128075.296875,223950.796875,160158.203125,127394.5546875,118417.921875,116836.8671875,0,0,0,40,"S<>O (sulfur compounds)",0.958808073368943,null,244459.9375,"p356",0.7872321593421162]
[292.183504246635,215.308367919921,544807,437569.8125,348709.03125,369916.1875,484897.125,279332.71875,398521.71875,771227.375,253918.265625,6094135.5,{"v":10909335,"d":"1.09E+07"},5756208,8470431,5149025,5798944,{"v":12829325,"d":"1.28E+07"},4902206.5,5482086,4507251,4552727.5,4210615,4560214,4872058,4735804.5,{"v":10665235,"d":"1.07E+07"},7008625.5,{"v":17919894,"d":"1.79E+07"},144724.15625,374189.125,873889.0625,41,"bp",0.986993767824761,2,17919894,"p357",1,"292:100_384:87_299:47_384:40_256:37_584:35_293:31_256:16_300:15_385:14_585:12_285:10_293:8_599:6"]
[383.764712216452,217.128749847412,144752.65625,95050.9375,0,70525.890625,0,0,0,212055.765625,0,{"v":13338653,"d":"1.33E+07"},{"v":11414510,"d":"1.14E+07"},{"v":15651000,"d":"1.57E+07"},7792994.5,6977583.5,5547933.5,{"v":11202890,"d":"1.12E+07"},{"v":11177532,"d":"1.12E+07"},8198581,8013234.5,8514999,8494739,8124414,8099123,9067667,7110480.5,{"v":10359828,"d":"1.04E+07"},{"v":14801002,"d":"1.48E+07"},0,53650.390625,463084.34375,41,"potential bp",0.989871597966544,null,15651000,"p358",0.8114689810414648]
[299.191472219098,215.593831888834,1079772,599477.8125,466144.5,646037.8125,536929.0625,499049.3125,330577.53125,914721.6875,433285.34375,4024982.75,6749054.5,4934689,4356098.5,2695057.75,2383322.75,8134537.5,3915711.75,3758029.25,4126670.25,3990424,3351661.25,3927293.25,3521716.75,3625755.75,6872599.5,4837334.5,8366509.5,222505.5,332059.125,633451.6875,41,"potential bp",0.976355797273029,null,8366509.5,"p359",0.957961485536643]
[384.266378450316,217.043183760209,157705.09375,0,0,0,0,0,0,60313.4765625,0,5718713.5,5813971,7092904.5,3848598.5,3367050,2869438.25,5755778.5,4724863.5,4039538.5,3552682,3360257.5,3537177.75,4058031,3824150.25,4294564,3605930.25,4776400.5,7058237,0,19070.9296875,223517.359375,41,"potential bp",0.984274362329608,null,7092904.5,"p360",0.850131524010902]
[255.843086526164,210.730399322509,0,0,0,0,0,0,0,0,0,4228024.5,4854827.5,3070835.25,3164748.75,2892023,2623103.25,4738742,3082610,3584080.75,3053061.5,2171862,2107138.5,1974995.25,1483231.25,1223575,5148125,5336145,6614327,0,23934.64453125,289282.3125,41,"fragment?",0.976022814201559,null,6614327,"p361",0.9311154811185935]
[584.367414334679,220.871655168204,286658.375,344451.03125,194570.140625,231305.453125,198141.453125,304216.9375,220860.953125,413929.03125,119703.4296875,3657595.5,3702503.25,4983577.5,2401337.75,1638862.5,1983336,3608892.75,3538220.75,1677754.5,2523600.25,2645359.75,2875751,2723892.75,2775614,3047448.25,1989284.375,2557425.75,6212589.5,0,92733.1484375,226898.09375,41,"2-mer",0.985018503744047,null,6212589.5,"p362",0.8428952428750665]
[292.685246244542,215.020899454752,186204.625,140811.921875,146532.421875,169165.234375,145708.765625,116857.40625,184655.15625,268290.125,167901.5625,2228754,3367475.5,1965802.25,2997282.5,1710501.75,1771481.875,3619274.25,1663317.125,1854023.5,1456829.5,1451517.125,1321840,1652450.375,1643465.875,1608551.375,3727518,2363257.25,5632076.5,41156.15234375,150469.953125,313565.875,41,"bp|C13 isotope #1",0.975089310971093,null,5632076.5,"p363",0.9947776407597311]
[256.177460456115,210.661997744911,0,0,0,0,0,0,0,0,0,1670913.625,1911566,1518390.125,1756556.25,1311726.875,1176038.25,2277272.25,1564012.25,1555221.5,1299668,1035766,992880.1875,933775.75,687889.6875,798364.25,2327379.75,2452555.75,2941749.75,0,0,174725.4375,41,"fragment?",0.951743668007283,null,2941749.75,"p364",0.936246511015482]
[299.693209049284,214.273633829752,475381.40625,215847.921875,126776.953125,216969.484375,198040.59375,241022.609375,139942.5,301355.15625,199107.421875,1176070.875,1992711.625,1731003.25,1005878.375,1332401.125,1395355.75,2672862.25,1282586,1475013.25,1428591,1270050.75,1057729.125,1192561,1447714.875,1296760.875,2107561.25,1625026.75,2688795.5,67498.1875,100751.4921875,223744.484375,41,"potential bp",0.950204825843637,null,2688795.5,"p365",0.9381154253724611]
[384.767906679117,217.916474191766,0,0,0,0,0,0,0,0,0,1739720.125,1439172.125,2470141.5,1231954.125,857853.6875,758847.3125,1402434,1547030.5,1019775.375,928403.25,1017275.5625,970674.3125,1078622.5,973884.9375,1160123.875,1116503.75,1472156.5,1782870,0,0,87939.2109375,41,"potential bp|C13 isotope #1",0.966890875253794,null,2470141.5,"p366",0.7819294340260443]
[585.370709702083,221.067391437032,149462.640625,120369.1328125,0,0,0,0,0,88635.4296875,0,1214376.375,1231129.875,1924173.375,783819,532882.3125,763997.6875,1276018.125,1167313.5,649035.375,828108.9375,838189.9375,922333.375,860957.1875,1093731.625,1138764.75,735492.6875,857390.0625,2097074.625,0,30287.39453125,46123.5,41,"2-mer|C13 isotope #1",0.973780414652511,null,2097074.625,"p367",0.8307670803487581]
[285.23026980179,217.149466451009,227810.15625,98918.8984375,110744.9453125,84423.796875,211643.234375,178135.453125,221857.328125,260884.046875,116715.109375,845724.75,1279163.375,1013453.8125,861289.5,624224.125,992927,1790305.625,802501.375,678082.0625,786831.8125,707586.75,650667.75,831899.375,677951,706189,1227163.75,821358.75,1741856.375,68922.421875,71400.765625,95631.4921875,41,"fragment?",0.961476672824085,null,1790305.625,"p368",0.961204917603425]
[293.186647938963,217.607099151611,0,0,0,0,0,0,0,0,0,484121.3125,755188.6875,491408.625,555974.3125,348459.125,353713.15625,871749.4375,347157.34375,372551.21875,531497.125,369951.59375,340061.9375,383060.6875,442063.6875,408302.375,713612.125,535416.125,1394613.5,0,29088.03515625,79296.3515625,41,"bp|C13 isotope #2",0.832017308406386,null,1394613.5,"p369",0.984098495441228]
[599.386326026131,218.975321044921,153185.171875,175905.265625,79676.1484375,172191.625,0,161955,0,57260.75,0,742515.5,830573.5625,1053865.125,532558,481255.59375,523784.6875,844676.375,592317.9375,394824.28125,496029.6875,604052.5,605879.0625,659724.8125,641329.125,706001.8125,468284.75,487165.5,793813.4375,0,0,38279.515625,41,"potential bp",0.945675864870448,null,1053865.125,"p370",0.7730962161710683]
[256.511869617958,213.698420474403,0,0,0,0,0,0,0,0,0,499679.875,574088.4375,691456.875,422701.75,497906,306847,637524.5,395218.625,481711.8125,342677.53125,322855.84375,266279.96875,248292.03125,235235.15625,229694.109375,535753.6875,727502.125,902532.375,0,0,75720.1328125,41,"fragment?",0.860870042825328,null,902532.375,"p371",0.9051690691357639]
[299.246111751907,215.641166687011,107268.3359375,98212.84375,228953.640625,102819.8046875,69270.0390625,133548.046875,85653.921875,237246.671875,4436.4501953125,534182.6875,664087.6875,576886.6875,421663.75,396329.625,500742.59375,839873.3125,593146.75,390006.40625,347159.3125,394970.34375,386465.6875,447297.75,417623.5,474276.71875,584429.0625,483303.28125,817889.6875,32166.890625,94981.5625,46268.13671875,41,"potential bp",0.955894919287087,null,839873.3125,"p372",0.9145766577132769]
[306.19933935205,211.425820486886,92251.046875,67381.59375,89095.765625,79593.7578125,72616.734375,62014.41796875,56546.21875,0,61858.58984375,275170.4375,808516.125,639377.6875,282806.3125,317715.125,303836.125,301389.3125,262935.46875,294721.90625,281166.28125,311806.1875,360379.96875,331644.8125,303411.1875,434162.34375,519585.375,344583.9375,836802,0,67987.8671875,52704.10546875,41,"methylation (-H2O)",0.939372280786266,null,836802,"p373",0.8568381664334853]
[300.194497755712,216.904922485351,116017.40625,0,50592.6015625,84076.6875,80500.3125,100036.6484375,0,184269.53125,0,363428.09375,543206.125,456853.90625,409692.84375,374604.875,361620.28125,575812.0625,298186.75,418678.28125,368729.9375,320911.40625,263292.875,298788.28125,265978.1875,394751.0625,560711.4375,411843.59375,602459.125,0,37390.76171875,76762.4765625,41,"potential bp|C13 isotope #1",0.900166779660958,null,602459.125,"p374",0.9180540055739295]
[285.731941449171,214.5853322347,0,0,0,0,0,0,0,0,0,271281.84375,402899.75,419112.59375,242947.84375,244400.890625,355169.1875,577160.3125,337455.46875,201699.453125,284087.65625,301211.78125,206929.671875,249365.578125,218536.890625,228310.59375,431938.75,276128.84375,578677.4375,0,0,0,41,"fragment?",0.869263074764605,null,578677.4375,"p375",0.9283475234528583]
[311.992968001846,1289.14333089192,{"v":12378379,"d":"1.24E+07"},6068391,4822623.5,9400578,6844875,4762159,8668969,8709981,{"v":17154868,"d":"1.72E+07"},6921196,3627750.25,4157602.25,5562350,{"v":10644067,"d":"1.06E+07"},2834783,3594910.75,{"v":15159607,"d":"1.52E+07"},{"v":12360847,"d":"1.24E+07"},8236130,4048637.75,5877760,{"v":10557945,"d":"1.06E+07"},5962868.5,4387195,8477691,{"v":10233158,"d":"1.02E+07"},8641871,7619987.5,3033759.5,{"v":15023980,"d":"1.50E+07"},42,"bp",0.996798410870274,1,17154868,"p376",1,"312:100_124:59_224:46_314:26_182:11_182:11_181:9_167:8"]
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[488.951985376864,482.956524076915,0,0,8387.9248046875,23495.091796875,0,0,0,0,10962.82421875,5653685.5,5712749,6205236,2153480.5,1763769.875,2399803.25,5120391,5368832.5,4962187.5,5654781.5,5771008.5,5836128.5,5611912,5821192.5,6276404,5984553.5,5606829,5585343.5,0,0,0,58,"halogen (F) exchange (hydroxy)",0.994936446675111,null,6276404,"p444",0.9925369423806202]
[956.883688593921,486.495610555013,0,0,0,0,0,0,0,0,0,2227662.75,2346015,2684918.25,627036.0625,572085,813694.25,2053428,2247666,2076745.875,2280703,2349531.25,2266113,2267514.75,2242311.75,2325120.75,2258462.75,2129256.25,2578773,0,0,0,58,"potential bp",0.990996319035216,null,2684918.25,"p445",0.9953905235830256]
[607.932278076958,487.421220567491,0,0,0,0,0,0,0,0,0,1474330.125,1498622.375,1481848.25,466097.3125,461122.84375,591457,1363785.625,1398699.25,1371650.5,1386970.375,1520125,1364363.375,1441465.125,1500332.375,1509474.25,1441624.375,1360947.625,1396478.375,0,0,0,58,"potential bp",0.985203722155263,null,1520125,"p446",0.9932981309837641]
[835.906366011882,487.472329033745,0,0,0,0,0,0,0,0,0,1289896.75,1350800.875,1375407.125,375655.6875,324487.96875,425815.09375,1182608.5,1180203.5,1120863.875,1310751.625,1421348.875,1283751.25,1225283,1284469.25,1310504.375,1359645.75,1209043.375,1332072.375,0,0,0,58,"potential bp",0.984182343780379,null,1421348.875,"p447",0.9954364979607951]
[347.303527015081,220.1204981486,7682482.5,5244183,5170386.5,4074086.75,4568866.5,5170397,8312196,3225172,4447982,6040866.5,5114469,7011912,5771141,3284652,5783257,6171072,8710494,5593563,4739309,4316869.5,6326670.5,5042531,6056844,5548517.5,7372974,{"v":12365973,"d":"1.24E+07"},6435349.5,6911655.5,6419794,7122330.5,59,"bp",0.838866185704383,1,12365973,"p448",0.9999999999999999,"347:100_375:96_330:43_358:28_376:24_348:21_331:8"]
[375.334782438753,215.846732076009,6729950,7337084,5126673.5,4771773.5,4734156,5379332,8499888,4977064.5,5764165,5933865,4739044.5,7764485.5,5783451.5,2844112.25,5534718,8197953,{"v":11509170,"d":"1.15E+07"},5523503,5187044,4165452.75,6431558,3695898.5,4693049.5,6260222.5,5802372,{"v":11831998,"d":"1.18E+07"},5608369.5,6077502,8324892,8310171,59,"natural alkane chains",0.931986238851137,null,11831998,"p449",0.8393896079610199]
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[358.308218357603,215.837365214029,2272262,2491111.75,2007524,1433913.25,1722804.5,1678493.25,2671328,1534746.375,2055770.625,2080302.125,1329952.25,2409026.5,2060793.375,1000939.5625,1973600.5,2564204.5,3443989.25,1620807.125,1834587.5,1438445.375,1771737.75,1289687.875,1626428.75,2137977.75,2088693.5,3463622,2013372.25,2573001.75,2953135.5,3034058,59,"potential bp",0.940519670327623,null,3463622,"p451",0.8029474253261425]
[376.338179707667,215.857898457845,1346973.5,1869088.625,1186315.875,903797.0625,1092120,1135564.375,1960808.375,947430.5,1258282.125,1606690.625,878157.6875,1718520.625,1394513.125,610739.3125,1465069.625,1821607.5,2413071.5,1181021.625,1088163.625,917404.75,1295234.875,816360,1229861.375,1536325.125,1517279.875,2970798,1433782.125,1429010.5,2024011.625,1865772.5,59,"natural alkane chains|C13 isotope #1",0.933565840276288,null,2970798,"p452",0.8653406684927211]
[348.30702366713,219.735599263509,1839270.375,1065138.875,1044983.0625,818162.5,967068.8125,1037841.75,1717921.5,861612.625,1103844.125,1366703.375,1008716.0625,1767404,1275774.875,670612.375,1191132.25,1351924.75,1921976.75,1013028,1060473,1101580.625,1285917.375,1022016.0625,1318040.375,1177834.75,1471178.625,2611392.75,1436215.625,1343061.5,1233918.25,1366739,59,"bp|C13 isotope #1",0.921941358891297,null,2611392.75,"p453",0.9587734781430032]
[331.28047366946,220.402066040039,612751.625,562578,650679.0625,502388.78125,492474.5625,495489.78125,753422.9375,572540.5625,563687.3125,675181.1875,446706.71875,635985.75,533698.125,321736.3125,490385.84375,510077.71875,846825.9375,458088.125,468811.65625,454403.5,514105.125,588925.125,566083.8125,502254.09375,748130.1875,989015.4375,561392.5,790683.5625,643667.3125,732043.375,59,"minus nh3|C13 isotope #1",0.941494009794668,null,989015.4375,"p454",0.8367388289743349]
[484.958034924289,560.576466878255,0,0,0,0,0,0,0,0,0,{"v":10618688,"d":"1.06E+07"},{"v":11353318,"d":"1.14E+07"},{"v":12158649,"d":"1.22E+07"},0,0,0,9024594,8567713,6574042.5,9038393,9944372,9550720,9293810,9405237,{"v":10403243,"d":"1.04E+07"},{"v":10724031,"d":"1.07E+07"},{"v":10915069,"d":"1.09E+07"},{"v":11144327,"d":"1.11E+07"},0,0,0,60,"bp",0.984746975034946,1,12158649,"p455",1.0000000000000002,"485:100_372:78_721:60_723:50_959:14_836:13"]
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[720.920666555008,556.729659016927,0,0,0,0,0,0,0,0,0,6885360.5,7206325.5,7277301,0,0,0,5772104,5886425,5306773,6001554.5,6768625.5,6427124.5,6089614.5,6250772.5,6603494,6708463,6753199,7098169,0,0,0,60,"potential bp",0.973090091237709,null,7277301,"p457",0.9968924772024783]
[722.917844685393,556.82192586263,0,0,0,0,0,0,0,0,0,5454250,6048936,6084610.5,0,0,0,4513606.5,4545939.5,4318683,5184255.5,5200344.5,4952423,5079515,5221848.5,5435071,5431823.5,5465713,5754996,0,0,0,60,"potential bp|N15 isotope #2",0.973079243437649,null,6084610.5,"p458",0.9968124953238914]
[958.880996102522,559.942598470052,0,0,0,0,0,0,0,0,0,1660141.5,1727396.375,1751070,0,0,0,1302613.75,1425119.375,1244849.625,1449209.375,1534567.5,1597940.75,1424749.375,1555152.125,1644091.125,1674983.375,1608136.75,1715118.25,0,0,0,60,"potential bp",0.94936534535086,null,1751070,"p459",0.9967249155705391]
[835.906367174833,559.006569998605,0,0,0,0,0,0,0,0,0,1418622.375,1505824.25,1599084.875,0,0,0,672910.375,963159.1875,0,1246283,1275462.75,1339753.25,1201628.5,1303419.5,1310504.375,1359645.75,1363292.375,1449578,0,0,0,60,"potential bp",0.951468820203438,null,1599084.875,"p460",0.9624390120258305]
[149.051109951787,618.841751098632,0,0,0,0,0,73822.6015625,0,0,0,0,0,{"v":12037400,"d":"1.20E+07"},0,0,0,0,0,0,1449120.375,1947549.875,1909234.75,1508757.25,1892229.625,2336907.75,0,0,0,0,0,0,61,"bp",0.977417149518437,1,12037400,"p461",1.0000000000000002,"149:100_132:13"]
[132.024522723974,618.870561872209,0,0,0,0,0,0,0,0,0,0,0,1592232.625,0,0,0,0,0,0,124034.640625,197677.953125,152242.890625,166580.8125,210997.203125,194739.046875,0,0,0,0,0,0,61,"minus nh3",0.938304183539536,null,1592232.625,"p462",0.9946592754019488]
[150.054509617903,619.226135253906,0,0,0,0,0,0,0,0,0,0,0,654420.1875,0,0,0,0,0,0,93966.8359375,122813.8671875,93823.125,110822.953125,111803.71875,160611.9375,0,0,0,0,0,0,61,"bp|C13 isotope #1",0.894109091723176,null,654420.1875,"p463",0.9974167337187133]
[165.057187045266,863.976131184895,{"v":10026819,"d":"1.00E+07"},6425762.5,5790111.5,5904106,7806908,5478946.5,7694474,8088133,8865886,8080608,4257673,4834677,4100710.25,9020223,4222501.5,4563412,9993674,{"v":10399335,"d":"1.04E+07"},7373715,5037950.5,6510418,9444725,5578856.5,3927719.75,7540091.5,8470613,6828609,8184564.5,4337431.5,{"v":11968140,"d":"1.20E+07"},62,"bp",0.815883863087846,1,11968140,"p464",1.0000000000000002,"165:100"]
[136.006509551668,460.143801879882,91270.6171875,56704.796875,186190.09375,72366.7890625,34234.80859375,71885.5390625,12710.3349609375,13257.53515625,127734.3359375,8013816.5,7483436,7520493,2875303.25,2677774.5,3262573.5,9213027,6441354.5,6765482,7548877,9601958,7576447,8017821.5,7582757.5,{"v":11900239,"d":"1.19E+07"},8481941,8537628,8517010,26626.318359375,18338.00390625,34753.66015625,63,"bp",0.983901231957881,1,11900239,"p465",1.0000000000000002,"136:100_961:6"]
[960.878340334562,458.471501668294,0,0,0,0,0,0,0,0,0,606112.6875,608369.6875,657184.375,40639.5625,104571.9375,55443.35546875,629040.3125,666243.25,566844.375,668623.25,615185.75,598897.3125,576586.9375,667303.25,617213.25,686973.375,552436.8125,581359,0,0,0,63,"potential bp",0.909808029326619,null,686973.375,"p466",0.9557762125360714]
[289.181729219884,201.832375844319,33354.703125,25038.04296875,0,0,0,18688.66015625,0,65431.76953125,0,6052714.5,7170644.5,{"v":11726564,"d":"1.17E+07"},4921034.5,3576397.75,3703117.25,8617190,5609687,4665995,4380687.5,5325608.5,4996935,4507926,4532702,4541298.5,5346451,5699188.5,{"v":11241729,"d":"1.12E+07"},0,88607.6953125,179451.796875,64,"bp",0.977753434223872,3,11726564,"p467",1,"289:100_434:76_349:57_290:48_384:44_434:34_384:31_388:25_350:25_327:24_333:18_389:17_290:15_288:15_332:15_328:14_498:13_334:13_491:13_384:12_435:11_323:10_426:10_288:10_335:10_291:9_498:9_491:8_332:8_503:8_362:8_334:8_336:8_362:8_484:8_575:8_345:7_323:7_389:7_291:7_478:6_405:6_427:6"]
[433.772806219743,203.972999290183,54808.7265625,47438.55859375,54562.8046875,20294.337890625,12878.6015625,74953.6796875,0,95388.28125,0,4836760.5,5931963.5,8602086,4062840.25,2852366.75,2874291.25,6880118.5,4323689.5,3119708.5,3628510,3848847.5,3934675.5,3951853.25,4138203,4004700.5,3447679.75,4325021,8872412,0,47132.58203125,247783.25,64,"potential bp",0.984081218254592,null,8872412,"p468",0.9946465217542356]
[349.199467716904,202.343600972493,1449251,1011857.1875,1175315.125,899719.125,1558782.75,1321129.875,1260886.125,1805819.375,1116440.125,2706828.5,6128057,5039672.5,2333011,2138219.75,3456485.5,6319884.5,2796439.75,2160320,3981798.75,3929020.25,4866273.5,3897713.5,4102361.25,4752949.5,4179442.25,2657508.75,6669125,463902.59375,373089.5,348816.0625,64,"potential bp",0.977788978721508,null,6669125,"p469",0.8777564057411061]
[289.516199481151,201.580905732654,0,0,0,0,0,0,0,30137.0078125,0,2893936.25,3901628.25,5638288.5,2594251.5,1650196.875,1795185.375,4586702,2676897.25,2169306,2321890.5,2829973.5,2398955.25,2323001.25,2331506.75,2104298,2573428.5,2798279.5,4801641,0,32648.068359375,100375.7421875,64,"bp|C13 isotope #1",0.968687921906998,null,5638288.5,"p470",0.9940053080141643]
[383.574485705801,198.193953014555,0,0,0,0,0,0,0,20585.85546875,0,3439794,3659000.25,5125568,2353131,1939872,1663018.375,3448499,2743321.25,2544442.75,2991515,2733782.25,2631037.75,2226851,2544518.5,2504499.25,2495770.75,2956440,4328021.5,0,14995.955078125,56353.71484375,64,"potential bp",0.972526519735494,null,5125568,"p471",0.97784980371902]
[434.274369178813,203.50658416748,32408.263671875,16450.482421875,0,0,0,13029.49609375,0,70031.1328125,0,2532480,2732357,4026707,1800209,1610658.875,1398899,3384388,2046528.5,1512356.375,1963085.875,2023830.625,2351133,1773789.75,2000712.25,2073467.25,1670945.75,2245233.5,3757889,0,18490.8984375,117195.5859375,64,"potential bp",0.980879991592647,null,4026707,"p472",0.9871822775322573]
[383.908943320656,197.782262701737,0,0,0,0,0,0,0,0,0,2234868.25,2303499.5,3644348.5,1539454.625,1265425.875,1063138.125,2444764.75,1783110.5,1667097.5,1913456.125,1774124.875,1727211,1585843.5,1825311.375,1888666.625,1570483.75,2162436.5,2807282.75,0,0,43259.546875,64,"potential bp",0.967272527294531,null,3644348.5,"p473",0.9766908507687093]
[388.246422732347,205.415044369904,59738.11328125,0,0,0,0,84297.0234375,0,21634.720703125,0,2411572.25,2332369.25,2923022.75,1493533,1563313.75,1254187.375,2172869.25,1830667,1944471.5,1681508.25,1726299,1736056.375,1457715,1497045,1582678.375,1722907.875,2722051,2658606.5,0,38987.30078125,80365.421875,64,"potential bp",0.970212197669676,null,2923022.75,"p474",0.9500517798895353]
[349.701128878471,202.613534037272,512680,438590.65625,411753.59375,351866.8125,622905.125,546679,429920.34375,759647.25,442423.25,1192538.875,2070388,2172289.75,907377.1875,844752.5625,1266637.5,2420393.25,1222184.625,735093.5625,1391070.25,1651262.375,1696178.375,1453179.625,1676746,1791112.75,1430422.75,1040623.75,2880456.25,194701.78125,155210.859375,188075.234375,64,"potential bp",0.975557735187756,null,2880456.25,"p475",0.9097158510930096]
[327.192809031935,199.172201029459,72619.171875,71647.03125,39130.5234375,48921.29296875,25535.220703125,66492.3828125,39523.55859375,60874.48828125,46205.515625,1394561.375,2464718,2019292,1041263.8125,913692.4375,1295626,2838325.75,1160045.375,952303.8125,1416000.125,1499270.875,1403185.625,1271291.625,1219712.625,1424351,1942195.125,1150773,2666358.75,22833.587890625,40486.60546875,49858.86328125,64,"potential bp",0.959712294286428,null,2838325.75,"p476",0.9388927921040925]
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[388.58077663711,204.663800048828,57121.984375,0,0,0,0,0,0,0,0,1563603.25,1650345.375,2020718.5,1091912.75,1038229.9375,884729.625,1680590.5,1282088.25,1229206,973046.6875,1051016.75,1212673.125,987160.25,1120035.75,888100.4375,1091476.125,1648520.5,1844995.875,0,0,48976.34765625,64,"potential bp",0.965258001103145,null,2020718.5,"p478",0.9662835621927858]
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[335.587534525679,205.279150390625,0,0,0,0,0,0,0,0,0,627244.9375,580473,676376,483005.625,476292.09375,388786.71875,845786.75,435218.84375,461174.15625,413779.71875,408029.5,432032.9375,376819.5625,331360.0625,207555.25,591891.875,899159.875,618014.5,0,25333.751953125,31909.564453125,64,"potential bp",0.918663191341583,null,899159.875,"p499",0.8940510685683711]
[362.230361088092,204.318999441046,16959.322265625,0,0,0,0,0,0,0,0,590009.4375,663646.6875,885242.4375,358917.03125,350015.8125,309016.96875,772408.75,452621.625,721625,395541.90625,466403.1875,436162.25,382792.59375,420762,342901.84375,376904.5625,640044.625,524816.8125,0,0,0,64,"potential bp",0.902874999920902,null,885242.4375,"p500",0.9265386150768656]
[483.780833506789,204.102191016787,0,0,0,0,0,0,0,15470.2939453125,0,485520.375,598401.5625,637425.0625,370032.375,316161.125,368682.5625,797546.875,360380.59375,237467.171875,321576.0625,386176.3125,371903.15625,374933.625,424008.8125,428075.21875,354994.625,506400.8125,883718.1875,0,8964.828125,24162.083984375,64,"potential bp",0.943294067382665,null,883718.1875,"p501",0.9648298392744065]
[575.362094975087,199.289579692639,0,0,0,0,0,0,0,0,0,473193.53125,546152.125,883660.5,294326.71875,243194.984375,220252.078125,519290.1875,401728.65625,304472.5,319503.65625,363170.15625,370210.3125,358383.9375,387555.53125,355017.125,275694.625,425168.3125,607003,0,0,16559.537109375,64,"potential bp",0.941517567625829,null,883660.5,"p502",0.9786218357164023]
[344.59688735898,207.110523768833,41309.30078125,44794.33203125,0,0,0,0,0,0,0,595309.5625,521933.03125,602983.9375,567373.875,569819,379051.78125,864493.875,383286.25,470018,389098.71875,317177.71875,422176.75,396504.875,273741.65625,226156.796875,478827.0625,730404.3125,575583.9375,0,0,33246.8828125,64,"potential bp",0.937531199876692,null,864493.875,"p503",0.8801205383665816]
[322.855068780615,202.731400299072,0,0,0,0,0,0,0,10014.3740234375,0,259569.03125,468523.34375,580975.3125,216780.65625,189953.671875,204563.125,514348.78125,342770.46875,176244.984375,289565.6875,329625.125,329038.375,367861.03125,363361.9375,363997.09375,458847.34375,337479.03125,829362.3125,0,0,15427.9111328125,64,"potential bp",0.940330557895602,null,829362.3125,"p504",0.9585285950685879]
[388.915154686839,205.556683992084,24087.84375,0,0,0,0,0,0,0,0,547828.375,655890.5,828570.5625,530837.8125,427701.09375,382376.21875,631266.375,571780.75,513285.5625,452728.46875,401584.1875,477015.15625,444102.28125,488625.9375,393880.375,554808.1875,817900.5625,642308.3125,0,0,0,64,"potential bp",0.93366878648589,null,828570.5625,"p505",0.9330176624050768]
[291.435667187578,204.517525923879,0,0,0,0,0,0,0,0,0,506217,608279.75,780377.5,333202.1875,404761.65625,362474.1875,510034.34375,568493.875,407378.53125,473374.125,395088.03125,498056,309665.71875,286615.28125,324989.90625,454729.375,787728.0625,528298.5,0,0,29824.69140625,64,"potential bp",0.90508001407149,null,787728.0625,"p506",0.909947691467798]
[478.301775738953,196.802209151418,0,0,0,0,0,0,0,0,0,480291.03125,461079.375,742095.25,337892.75,227301.6875,182029.21875,341591.96875,348260.375,268208.15625,288736.71875,341222.375,297566.90625,262052.546875,265282.28125,308797.5,284244.125,479712.03125,415842.46875,0,0,7861.1328125,64,"potential bp",0.931440714270605,null,742095.25,"p507",0.9419966339636727]
[404.516863667018,204.687889099121,0,0,0,0,0,0,0,0,0,495978.21875,477229.40625,729183.5625,264966.1875,178258.734375,141706.671875,299520.34375,397821.3125,227982.5,327858.9375,216048.234375,295380.90625,205177.984375,227158.46875,136773.25,177693.90625,521338.15625,278505.75,0,0,0,64,"potential bp",0.863352763486214,null,729183.5625,"p508",0.869549644278657]
[426.591517215279,204.018050384521,38479.85546875,0,0,0,0,0,0,0,0,325104.8125,652159.8125,398598.53125,226891.734375,219833.34375,317466.8125,532054.8125,285283.8125,335211.5625,379017.28125,236524.5,303994.71875,260669.515625,288208.15625,315564.6875,411084.96875,399839.96875,595196.75,0,0,10764.4833984375,64,"potential bp",0.949929369831491,null,652159.8125,"p509",0.915305611254476]
[350.202537286174,203.371599324544,141090.9375,113212.7265625,120323.546875,108501.9296875,152541.515625,150918.234375,123526.234375,137454.6875,100411.09375,280923.8125,628988.75,527942.125,227720.75,221839.3125,311247.71875,631736.8125,295900.34375,240906.125,476852.0625,401139.5,395114.25,385462.3125,391127.125,471897.8125,412575.65625,243516.875,642170.4375,49900.9609375,52028.89453125,44566.796875,64,"potential bp|C13 isotope #1",0.948709886016278,null,642170.4375,"p510",0.8862906589618852]
[416.913128511715,196.02115831877,0,0,0,0,0,0,0,0,0,463377.03125,495609.90625,625302.0625,323962.03125,200308.171875,190466.5,482393.28125,298255.90625,280069,298949.34375,353492.71875,290493.90625,379319.375,396926.3125,369758.21875,336775.96875,401846.65625,632506.0625,0,0,19255.681640625,64,"potential bp",0.942208345978872,null,632506.0625,"p511",0.9746006803618535]
[482.63925807077,205.367632414165,32799.66796875,0,0,0,0,0,0,0,0,490793.25,381448.71875,600438.25,290707.875,230042.46875,226694.1875,338266.4375,369379.90625,399488.53125,252072.265625,334146.09375,332743.65625,243871.484375,287466.875,224141.78125,288601.15625,453678.5,343669.75,0,0,0,64,"potential bp",0.890565143854368,null,600438.25,"p512",0.9146570009713519]
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[359.22798213949,199.116665794735,53691.92578125,0,0,0,0,0,0,0,0,147324.734375,140301.28125,240062,91570.5,92549.234375,63326.0546875,209521.1875,109301.4921875,117253.9453125,175306.015625,127292.0390625,104986.109375,112295.9609375,111076.8046875,132219.828125,105119.28125,187025.75,181162.171875,26003.0859375,0,9126.953125,64,"potential bp",0.879202982326237,null,240062,"p531",0.9358953904682416]
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[226.010926762741,719.175435384114,1783108.75,802971.1875,636956.0625,644379.3125,880555.4375,619127.9375,900132.25,1167583.75,1017949,858480.9375,362759.3125,472397.78125,295527.78125,1449497.625,354855.03125,446721.75,1416526.25,1739330.625,1068478.75,526296.5625,735935.8125,1464846.5,723843.9375,348870.125,909800.375,1123663.125,622216.375,930256.6875,340089.875,1997485.375,66,"potential bp",0.827011468081505,null,1997485.375,"p542",0.9475568884548129]
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[603.938064561121,531.053729248046,0,0,0,0,0,0,0,0,0,6793664.5,7186419,7103983.5,0,0,0,6389530.5,6392288,5992684,6469881.5,6886913,7091078.5,6676332,6867128.5,7390592,7165991,6745956.5,6830342.5,0,0,0,115,"bp",0.922387269464081,1,7390592,"p748",1,"604:100"]
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[198.034240909971,1116.27366129557,5863492,3223011.5,2726263.25,3632478,3718349,2749905.75,3924678.25,4453046,5995167,3591466.75,2012223.25,2328292.25,1617901.625,5110988,1665230.125,2042382.875,6520287,5851962.5,4330262,2382803.25,3130529.25,5181039.5,3274980,2096245,4102756.75,5159940.5,3979513.75,3905038.75,1746467.25,6701259.5,130,"bp",0.840590566304409,1,6701259.5,"p811",1.0000000000000002,"198:100"]
[198.034238836259,1143.79132080078,5863492,3223011.5,2838040.25,3760070.25,3663686.25,2746667,4294787,4487277,6422790.5,3591466.75,2012935.75,2328292.25,1681002,5110988,1732187.625,2042382.875,6520287,5851962.5,4102593.5,2382803.25,3130529.25,5181039.5,3274980,2096245,4102756.75,5159940.5,4100626.25,3905038.75,1746467.25,6701259.5,131,"bp",0.826371147589694,1,6701259.5,"p812",1,"198:100"]
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[353.262376948463,223.229399617513,1126604,879639.375,1052337.375,484927.3125,944839.5,789560.4375,1120766.375,1029448.375,614529.3125,842364.1875,1032916.75,760797,1143006.25,640460.5,1173009.625,1371290.125,1248929.875,642009.9375,732848.9375,667017.1875,599559.9375,892084.3125,672269,1070740.375,1047161.5,838926.8125,1489162.625,813118.25,1376013.25,555371.9375,132,"bp|C13 isotope #1",0.958598760664789,null,1489162.625,"p814",0.9076111938908739]
[194.115546041616,288.157662963867,490227.9375,526800.625,586113.25,628426,591727.1875,547545.75,938261.4375,936073,744963.6875,1058843.5,702155.5,1078148.5,697478.8125,686304.5625,698702.625,693422.4375,675551.375,552297,6059293.5,5792255,5087285.5,6563966,4620227,5109656,490634.46875,832464.8125,952532.3125,504149.59375,392325.5,275062.4375,133,"bp",0.980494765788235,1,6563966,"p815",1,"194:100_211:40_195:10"]
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[444.9630924241,206.890888637966,0,0,0,0,0,0,0,0,0,803426,667408.25,1240387.875,517052.90625,491107.1875,247246,626004.375,621589.1875,654161.6875,614104.6875,619071.4375,529772,477610.96875,493834.125,483307.5625,441324.5625,809559.875,746566.9375,0,0,0,143,"potential bp",0.951325238827133,null,1240387.875,"p856",0.9725354275917696]
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[441.783719971912,208.664699554443,62030.48828125,0,0,0,0,0,0,0,0,687984,767786.75,906083.25,535657.125,431140.15625,447581.53125,756035.3125,595060.5625,516305.65625,432557.125,527719.4375,427455.3125,451818.0625,504090.28125,512676.5,455221.53125,788132.0625,727006.5,0,0,46810.3359375,143,"potential bp|C13 isotope #1",0.915887040176538,null,906083.25,"p859",0.9750677486913971]
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[516.895534321103,209.080001137473,44800.9765625,25472.466796875,0,0,0,0,0,27308.14453125,0,596572.9375,465814.90625,643315.3125,395358.4375,277584.40625,260513.640625,376233.625,327036.28125,328090.21875,323048.4375,297096.34375,365902.125,277575.5625,357397.40625,320105.5625,254674.875,533918.875,391984.4375,0,0,30149.673828125,143,"potential bp",0.895825713570553,null,643315.3125,"p862",0.9707570913188696]
[503.38158766518,207.292655681741,35406.43359375,40646.8203125,59445.3984375,40801.01953125,24751.484375,56432.4765625,0,60323.29296875,37099.71484375,604157,430920.15625,605180.25,408378,302283.96875,294914,472523.625,432492.5,281124.46875,345479.21875,321127.15625,353422.5,262259.28125,319842.90625,315001.21875,256536.828125,485174.125,420088.3125,15897.7060546875,19259.267578125,51493.28125,143,"potential bp",0.948864329081733,null,605180.25,"p863",0.969934645019553]
[362.29357065673,206.689232381184,227055.359375,104958.4921875,105181.8203125,113534.9140625,76485.9765625,138283.375,87900.953125,254642.234375,87250.6171875,439019.6875,384712.6875,555015.25,254123.34375,281030.625,287057.5,412065.28125,364631.375,278942.15625,349225.09375,315806.34375,407468.96875,325399.15625,302507.03125,230212.421875,339723.21875,482753.0625,434733.46875,25705.49609375,58422.59765625,78919.90625,143,"potential bp|C13 isotope #1",0.928371287775047,null,555015.25,"p864",0.9256448384374053]
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[404.768518181084,208.011055840386,0,0,0,0,0,0,0,0,0,252988.96875,265445.5625,537022.6875,174438.96875,210955.015625,93069.234375,216636.71875,197860.5,211137.21875,159897.171875,246859.09375,158244.0625,131096.4375,180329.1875,163009.078125,208932.078125,413652.3125,215518.375,0,0,0,143,"potential bp",0.880731592696176,null,537022.6875,"p866",0.9384721537981557]
[517.397419029965,208.652833938598,39436.1796875,18918.697265625,0,33220.5703125,0,0,0,0,0,310004.4375,312359.3125,443999.71875,269678,207334.296875,225581.4375,344077.96875,246965.34375,244437.734375,216644.046875,215303.84375,242627.421875,213530.0625,248344.9375,181737.75,188611.875,402592.40625,352586.8125,17169.33203125,23849.677734375,24763.232421875,143,"potential bp",0.874056541337293,null,443999.71875,"p867",0.9780165828586713]
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[393.250811435,209.041223314073,0,0,0,0,0,0,0,0,0,186519.875,354368.09375,307405.9375,127869,135188.53125,97646.46875,253396.296875,140077.1875,88413.3359375,125631.1328125,146271.546875,142713.625,116529.0703125,121273.2890625,127761.6875,179259.328125,193482.703125,410023.375,0,0,0,143,"potential bp",0.871392473559808,null,410023.375,"p869",0.8917316293047467]
[425.77069712573,208.185159912109,62534.7734375,66623.3515625,0,63972.7578125,0,104159.2421875,0,32510.921875,0,381674.15625,224353.46875,363690.96875,254764.09375,221840.390625,166296.125,186297.625,287590,239849.4375,223867.1875,210650.9375,183835.578125,208476.5625,217818.171875,187431.328125,275422.5,356244.25,274498.90625,0,22155.423828125,46610.7890625,143,"potential bp|C13 isotope #1",0.876031507791449,null,381674.15625,"p870",0.950934582510755]
[376.309391805452,208.70076599121,166408.015625,114462.5546875,90206.234375,79531.6328125,103347.0625,126097.3828125,72313.453125,214245.015625,99681.96875,305358,320165,292027.78125,201599.828125,194409.78125,178944.21875,336538.90625,248694.4375,257110.3125,228151.3125,217218.046875,314949.59375,211220.609375,272061.59375,206559.140625,224756.140625,325632.59375,378878.3125,34451.2890625,30445.38671875,40689.375,143,"potential bp|C13 isotope #1",0.873743442182183,null,378878.3125,"p871",0.8861463877580708]
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[268.003052870963,1299.90966389973,4238577.5,2065297.75,1653835.125,3252444.5,2384567.5,1694493.75,3060873,2949977.75,5776259.5,2447493.5,1254852.25,1460001.75,1840164.75,3587462.25,963360.625,1203654.625,5104157.5,4262081,2819438,1452809.875,2051461.375,3619318.5,2048944.5,1511936.5,2972964.25,3587895,2874372.5,2471081,1096130,5262138,144,"centroid artefact",0.839539241405981,null,5776259.5,"p873",0.9999744868848965]
[303.292629091089,421.194797770182,1386329.875,197494.578125,328379.5,947608.25,387859.3125,486334.34375,351090.34375,283492.3125,170289.828125,810368.875,1134716.625,627884.5625,858522.1875,1642574.625,226304.171875,1246098,3294901.5,673233.875,3322895.25,3017380,2647491.75,3148276.25,2776438.25,3356541,3136883.25,1758855.5,5776460.5,674806.75,167492.328125,332048.1875,145,"bp",0.973845863481602,1,5776460.5,"p874",1,"303:100_304:25"]
[304.296050681197,421.673597208658,309982.8125,51770.44921875,66746.7890625,207724.890625,87444.5859375,113780.0625,117646.0078125,87169.796875,46365.28515625,175840.40625,314891.53125,93977.953125,213703.34375,360189.0625,58830.59765625,189644.796875,711114.3125,146897.609375,697817.1875,580970.3125,565880.5625,708425.5625,672656.1875,654247.625,720366,452128.96875,1454689.125,139480.609375,39076.03515625,73432.3671875,145,"bp|C13 isotope #1",0.956651122426033,null,1454689.125,"p875",0.9884630370141437]
[720.920676303869,438.1671617296,0,0,0,0,0,0,0,0,0,5508288,5477935.5,5741783,2077391.75,1737716.125,2390760,4521499.5,4199269,4956573.5,5601990,5457117,5469209,5069126,5447860,5380304.5,5360627.5,5209008,5334349,0,0,0,146,"bp",0.994353564911696,1,5741783,"p876",1.0000000000000002,"721:100_838:46_836:20"]
[837.903509525018,434.401775783962,0,0,0,0,0,0,0,0,0,1797705.75,2428647.25,2400170.25,807350.8125,700579.0625,1066987.375,2104668.5,1865282.875,1973421.5,2484482,2250467,2429983,2365933.25,2259844,2573919.75,2649993.75,2381921.75,2339209.5,0,0,0,146,"potential bp|N15 isotope #2",0.993703173433584,null,2649993.75,"p877",0.9908052367755706]
[835.906387481704,436.895000881618,0,0,0,0,0,0,0,0,0,1131834.625,1067290.25,1129511,375655.6875,324487.96875,425815.09375,988471,922792.625,1019421.1875,1069866.25,1096836.375,1118474.125,1003056.75,1047649.0625,1106921.625,1104139.75,1080058,1128821.625,0,0,0,146,"potential bp",0.952918111044707,null,1131834.625,"p878",0.9979685824493606]
[268.003110348723,833.070328776041,4834773,2099073.75,1816743.625,1625640.625,2353762,1525069.625,2726918.75,3009430.75,3364762.5,2380118.5,1088154.875,1494013.75,858924.3125,3940397,996336.625,1293837.375,4690879.5,4865830.5,2880420.5,1484013.25,2056695.5,3915822.25,2146886.75,1016115.5625,2743425.5,3593086.75,2430927.5,2525359.75,1062279,5688636,147,"bp",0.905763387084179,1,5688636,"p879",0.9999999999999999,"268:100"]
[268.003112485215,793.545469156901,4834773,2099073.75,1816743.625,1880535.75,2516319.75,1713355,2755400.5,3189545,3205313,2514584.75,1251859.75,1485391.875,858924.3125,3940397,996336.625,1293837.375,4690879.5,4865830.5,2880420.5,1484013.25,2056695.5,3915822.25,2146886.75,1016115.5625,2293185.5,2882048.5,1751475.25,2525359.75,1062279,5688636,148,"bp",0.991866777443074,1,5688636,"p880",0.9999999999999999,"268:100_238:44_181:23"]
[238.014052252372,792.680995686849,2184460,882197.75,733193.6875,762958.0625,1008043.6875,704707.625,1090833.75,1719696.875,1311108.875,1073538,458766.59375,604909.875,358897.53125,1690006.375,436605.65625,554790.625,2155816.5,2193667.5,1133442.375,596124.75,852740.5,1750652.625,950330.625,473616.3125,945462.125,1271416.125,691405.9375,1137408.5,427068.21875,2476614,148,"fragment?",0.945088750504734,null,2476614,"p881",0.991188749556729]
[181.070291911573,792.691829427083,1314438.875,896925.3125,611708.25,905058.6875,927205.625,822401.0625,766891.375,978882.9375,768158.4375,782875.5625,636031.5625,605179.6875,485140.71875,1022960.0625,530890.9375,630450.25,1074807.375,1165925.25,925704.4375,781890.8125,875221.0625,1151332.25,737221.3125,526279.9375,848384.1875,793169.1875,1067584,812798.4375,492953.625,1258855.375,148,"fragment?",0.978214909476261,null,1314438.875,"p882",0.8657883090785711]
[118.041917067821,270.647633870442,2213796,916495.4375,1571165,3061468.75,2533654,5672210,2586471,2712071.25,1088651.5,4692883,2624735.75,1723172.375,4747915,2918266.5,3729487.25,3655477.5,3091975.25,3442746.25,3456003.5,4124443,3787166.5,3811148.75,3811754.75,3589792.5,4179009.75,4978691,4825493,2067518.5,976153.9375,873671.25,149,"bp",0.987016113485524,1,5672210,"p883",0.9999999999999999,"118:100"]
[245.199043775822,420.239829508463,417703.6875,294225.40625,5480083.5,259704.78125,4058271.75,495509.5,3011540.25,629675.625,2435419,584151.125,3323370.75,791215.9375,403611.625,346390.6875,1589514.375,1994341.125,458425.1875,238782.484375,2709172.5,2946859.25,1797769.5,2288892.25,2025645.5,2334678.25,1800160.25,355306.90625,4420613.5,895542,155381.421875,119915.484375,150,"bp",0.935826849887649,1,5480083.5,"p884",1,"245:100_246:16"]
[246.202376778441,419.923477737991,73367.2578125,41805.9140625,849719.8125,29157.841796875,492466.65625,56776.58203125,504905.71875,41745.4765625,263664.4375,44160.51171875,364147.28125,133834.859375,44548.81640625,28991.265625,222190.90625,292938.9375,20744.22265625,0,371827.53125,361699.65625,143405.765625,270586.78125,234204.296875,269445.53125,254446.75,33283.89453125,644495.125,118428.703125,0,0,150,"bp|C13 isotope #1",0.908576125675751,null,849719.8125,"p885",0.9783630864663759]
[722.917846407974,478.970109727647,0,0,0,0,0,0,0,0,0,4832646.5,4753291.5,4755010,1586161.625,1470150.125,1963544.25,4746448,4877883.5,4475689.5,4787869.5,5165716.5,4834393,4894799.5,4897425.5,5435071,5206424.5,4814313.5,5013375,0,0,0,151,"bp",0.99455812285939,1,5435071,"p886",1,"723:100_606:84_955:39_959:29_953:16_727:12"]
[605.935149847604,480.649556477864,0,0,0,0,0,0,0,0,0,4149481.75,4314079,4167088.25,1458595.625,1319601.75,1733590.375,3997186,4004537.25,3852341,4341883,4221527.5,3938375.25,4285907,4229713.5,4543181,4390384.5,4082282.5,4459938,0,0,0,151,"fragment?",0.990048718415714,null,4543181,"p887",0.9986927293466017]
[954.886448798975,476.076999240451,0,0,0,0,0,0,0,0,0,1942492.375,2100943.25,2135782.5,558084.375,477354.21875,721625.625,1877593.875,1894733,1868496,2018554.25,1979320.5,1880844,1863432.125,1968262.125,2029179.625,1829888.625,1909320.875,1861383.625,0,0,0,151,"potential bp|N15 isotope #2",0.991260562247602,null,2135782.5,"p888",0.9951352502224406]
[958.880981015016,477.380998399522,0,0,0,0,0,0,0,0,0,1416827.125,1529526.375,1540647.75,431114.03125,343388.03125,554496.125,1440295.875,1449443,1332274.875,1449209.375,1538045.875,1413514.25,1424230.625,1555152.125,1507148.125,1554375.625,1474510.375,1573191.25,0,0,0,151,"potential bp|S34 isotope #3",0.991683633868053,null,1573191.25,"p889",0.9977112881030709]
[952.889398520551,476.9560546875,0,0,0,0,0,0,0,0,0,723158.5,826204.125,788886.8125,37433.32421875,134269.21875,106085.171875,742425.5625,865057.875,731898.375,765704.8125,801695.4375,759769.4375,787464.9375,805898.5,791277.1875,798194.375,743945.6875,778446.3125,0,0,0,151,"potential bp",0.927972111714293,null,865057.875,"p890",0.9869616698591683]
[726.912341880603,475.363505045572,0,0,0,0,0,0,0,0,0,581466.6875,626569.75,617585.0625,172482.140625,179440.765625,220618.5,519203.96875,569661.1875,544515.3125,664243.0625,612921.1875,539734.875,572962.6875,614959.8125,569026.625,619161.9375,566283.5625,592511.75,0,0,0,151,"potential bp",0.967362311124742,null,664243.0625,"p891",0.9943920627890039]
[198.034259485127,1404.89766438802,3503058.25,1554681.5,1258515.75,3214340.25,1929762.375,1345602.375,2528991.25,2437967.75,5429272,1860490.625,570200,634311.875,1734195.125,2914991.75,469926.40625,575046.9375,3957891.5,3158786.75,2574356.75,908131,1638564.875,2931000.75,1625688.125,906118.875,957218.6875,2809103.25,2140885,2073466.875,902604.5,4033358.75,152,"bp",0.994231298545175,1,5429272,"p892",1,"198:100_200:25"]
[200.031771903725,1405.83700358072,927103.375,486771.65625,367691.1875,875721.4375,534082.8125,361104,744691,593069.8125,1344139,502684.125,154294.359375,178281.734375,482451.0625,840670.4375,136940.90625,164200.234375,1033179.625,960968.4375,701022.4375,263413.3125,449149.96875,806019.875,443785.5,256826.046875,562536.3125,755202.25,618739.1875,541942.75,263320.6875,1117431.125,152,"potential bp",0.980500247398359,null,1344139,"p893",0.9789324247340613]
[268.003083991443,1080.89533487955,4391513.5,1906546.125,1642894,1749070.875,2219100.5,1513005.5,2646569.75,2922779,4637316,2289791,1075441.75,1289233,870091.375,3473232.25,881196.625,1131531.25,4963137,4312010.5,2623250.5,1271093,1874664.625,3616744.5,1863723.625,1000430.75,2501179,3383312.25,2417152.75,2448766.75,921115.75,5349745,153,"bp",0.815814554241366,1,5349745,"p894",0.9999999999999999,"268:100"]
[81.0063716030312,1281.74566243489,4101415.75,2553657.5,2316304,3273628.25,2742593,2645355,3718929.25,3222201,5343617.5,2771549.5,1852009.75,2163945,2424955.75,3775895.75,1634979,1688427.25,4846941,4439499,3361870.75,2128652.75,2483633.25,3668773.5,2423322.5,2839538.75,3051579.75,3551361.25,3056923.75,4007392.25,1507235.875,4766353,154,"bp",0.99087453790274,1,5343617.5,"p895",0.9999999999999999,"81:100_142:42_141:37"]
[142.041204008767,1280.71934000651,1745187,1077617.75,940922.4375,1419776.5,1212473.625,976923.5,1441406.75,1469005.125,2244932.5,1320038.125,828593.9375,882496.5,881760.5,1621170.875,637067.6875,765123.6875,2133504.25,1958843.875,1427064.625,954782.625,1190732.625,1616187.125,1139920.375,973207.3125,1258745.875,1482465.75,1302966.5,1309633.75,819552.25,2084668.375,154,"potential bp|N15 isotope #1",0.985467471692996,null,2244932.5,"p896",0.9615179542384229]
[141.044441627791,1280.888671875,1739718.5,1022462.375,885972.375,1329263.375,1172054.75,888907.875,1272879.375,1322683.375,1957006,1110840,620461.3125,735201.6875,985486.1875,1504014.5,650988.125,699964.3125,1832448.625,1637409.75,1129379.5,713172.4375,897019,1368466,923363.6875,650318.9375,1099915.125,1349759.875,1164546.5,1002776.375,616556.0625,1692872.25,154,"potential bp",0.988179601867274,null,1957006,"p897",0.9275602119816111]
[268.003094695485,999.397365315755,4417365.5,1906546.125,1627050.125,1572771.75,2301349.25,1559322.25,2532576,2963376.75,3845722,2293235.25,1029920.0625,1286673.625,750508.1875,3602277.5,881360.5625,1131285,4955630,4312010.5,2666891.25,1285927.625,1924025.5,3652570.5,1982864.25,1014588.5,2499573.25,3356812,2370860.75,2448766.75,982728.5625,5296987,155,"bp",0.806604781759752,1,5296987,"p898",0.9999999999999999,"268:100"]
[322.958773205597,651.02157156808,0,0,0,0,0,0,0,0,0,3508195.5,2592623.5,3039846,0,0,0,0,0,0,0,0,0,0,0,20112.880859375,4150341,5185196.5,3544173.25,0,0,0,156,"bp",0.988649148133911,1,5185196.5,"p899",1,"323:100_399:43_397:42_325:22_514:22_280:22_282:19_356:18_358:17_401:16_298:11_324:11_300:9_360:8_469:7_163:7_263:7_545:6_510:6_467:6_398:6"]
[398.914968160901,654.045837402343,0,0,0,0,0,0,0,0,0,1502955.375,1102289,1396934.5,0,0,0,0,0,0,0,0,0,0,0,0,1878192.875,2247728,1530941.5,0,0,0,156,"potential bp|N15 isotope #1",0.971233940072529,null,2247728,"p900",0.9995760981868848]
[396.917984167733,653.833333333333,0,0,0,0,0,0,0,0,0,1554299.875,1000769.75,1250631.5,0,0,0,0,0,0,0,0,0,0,0,0,1617536.625,2189559,1501562.25,0,0,0,156,"potential bp",0.968698385152784,null,2189559,"p901",0.9987850077433532]
[324.955926166478,654.871002197265,0,0,0,0,0,0,0,0,0,842382.6875,673701.125,715048.5625,0,0,0,0,0,0,0,0,0,0,0,0,1018093.75,1155253.375,820791.6875,0,0,0,156,"potential bp|N15 isotope #1",0.968195156002824,null,1155253.375,"p902",0.9986334479303804]
[513.901077268127,653.008005777994,0,0,0,0,0,0,0,0,0,978374.6875,610556.25,873780.0625,0,0,0,0,0,0,0,0,0,0,0,0,1095077.5,1148245,805667.1875,0,0,0,156,"potential bp",0.94975347126835,null,1148245,"p903",0.9934220753063009]
[279.935033075513,655.491994222005,0,0,0,0,0,0,0,0,0,819759.1875,555531.9375,541013.625,0,0,0,0,0,0,0,0,0,0,0,0,1010640.3125,1143762.625,812053.9375,0,0,0,156,"fragment?",0.974804660775782,null,1143762.625,"p904",0.9958857026566424]
[281.932165153768,654.872497558593,0,0,0,0,0,0,0,0,0,606924.6875,418674.9375,450550.75,0,0,0,0,0,0,0,0,0,0,0,0,744903.75,995353.375,619621.375,0,0,0,156,"fragment?|N15 isotope #1",0.959531605152871,null,995353.375,"p905",0.9964491966921019]
[355.891246746436,653.62700398763,0,0,0,0,0,0,0,0,0,518520.90625,327557.46875,325896.9375,0,0,0,0,0,0,0,0,0,0,0,0,521741.125,908320.375,461800.09375,0,0,0,156,"potential bp",0.955163037100473,null,908320.375,"p906",0.9834324638784325]
[357.888296689792,654.246164957682,0,0,0,0,0,0,0,0,0,540797.6875,333460.15625,349480.8125,0,0,0,0,0,0,0,0,0,0,0,0,541203.4375,860757.875,491748.8125,0,0,0,156,"potential bp|S34 isotope #1",0.928784589823236,null,860757.875,"p907",0.9908233522802445]
[400.911759738333,654.039672851562,0,0,0,0,0,0,0,0,0,651430.6875,425970.90625,533375.1875,0,0,0,0,0,0,0,0,0,0,0,0,662311.5625,841002.375,617186.75,0,0,0,156,"potential bp|S34 isotope #1",0.946995845878292,null,841002.375,"p908",0.9981963571649136]
[297.945804444532,655.071655273437,0,0,0,0,0,0,0,0,0,442935.53125,272384.6875,273966.875,0,0,0,0,0,0,0,0,0,0,0,0,468865.59375,569921.125,420381.125,0,0,0,156,"fragment?",0.933259589111266,null,569921.125,"p909",0.9954231359733636]
[323.960279836521,654.871164957682,0,0,0,0,0,0,0,0,0,395354.46875,326524,348881.25,0,0,0,0,0,0,0,0,0,0,0,0,475442.75,562452.5625,399621.0625,0,0,0,156,"potential bp",0.957720720639436,null,562452.5625,"p910",0.9990061065506289]
[299.942924820348,654.872334798177,0,0,0,0,0,0,0,0,0,315564.9375,223118.671875,235056.046875,0,0,0,0,0,0,0,0,0,0,0,0,403255.71875,473169.59375,289138.3125,0,0,0,156,"fragment?|S34 isotope #1",0.923689484128756,null,473169.59375,"p911",0.9970012037560962]
[359.885543952284,654.246164957682,0,0,0,0,0,0,0,0,0,214145.015625,149218.578125,138780.71875,0,0,0,0,0,0,0,0,0,0,0,0,232578.84375,415521.125,237198.734375,0,0,0,156,"potential bp",0.885001908822056,null,415521.125,"p912",0.9809905912786129]
[468.884402105882,656.348164876302,0,0,0,0,0,0,0,0,0,193242.15625,101100.640625,145409.96875,0,0,0,0,0,0,0,0,0,0,0,0,269221.03125,383047.3125,204308.671875,0,0,0,156,"potential bp|S34 isotope #1",0.925888254859366,null,383047.3125,"p913",0.9815443984134282]
[162.951946244167,647.794455788352,0,0,0,0,0,0,0,0,0,291949.625,212206.59375,247283.453125,0,0,0,0,0,0,0,17621.74609375,49001.640625,26795.7578125,25463.279296875,20536.658203125,327749.4375,359196.21875,320618.25,0,0,0,156,"fragment?",0.957521093921559,null,359196.21875,"p914",0.9905031204048981]
[263.015888412995,656.968007405599,0,0,0,0,0,0,0,0,0,279842.78125,197766.625,250590.0625,0,0,0,0,0,0,0,0,0,0,0,0,292170.375,342982,296816.75,0,0,0,156,"fragment?",0.943341041113957,null,342982,"p915",0.994515948833439]
[544.841001236853,655.314829508463,0,0,0,0,0,0,0,0,0,140548.078125,86413.9140625,102580.21875,0,0,0,0,0,0,0,0,0,0,0,0,268052.71875,312309.5,183858.859375,0,0,0,156,"potential bp",0.912274124319855,null,312309.5,"p916",0.9706752045517517]
[509.911145230903,656.555165608724,0,0,0,0,0,0,0,0,0,166790.546875,91719.1953125,141773.484375,0,0,0,0,0,0,0,0,0,0,0,0,174573.703125,311587.3125,156660.671875,0,0,0,156,"potential bp",0.869629301014701,null,311587.3125,"p917",0.9832961091391217]
[466.887217974779,656.76582845052,0,0,0,0,0,0,0,0,0,155580.96875,88846.8203125,125440.453125,0,0,0,0,0,0,0,0,0,0,0,0,187026.328125,301721.5625,165569.5,0,0,0,156,"potential bp",0.935903905262737,null,301721.5625,"p918",0.9855884689436964]
[397.918876095262,653.63432820638,0,0,0,0,0,0,0,0,0,212987.453125,141347.015625,173607.3125,0,0,0,0,0,0,0,0,0,0,0,0,208925.109375,294029.625,209800.65625,0,0,0,156,"potential bp",0.883596843442972,null,294029.625,"p919",0.9977308669458328]
[286.031778195347,653.692375183105,0,0,0,0,0,0,0,0,0,266584.84375,182523.546875,225079.546875,0,0,0,0,0,0,0,0,0,0,22217.2421875,17460.39453125,231606.109375,263076.21875,233634.046875,0,0,0,156,"fragment?",0.895337836261452,null,266584.84375,"p920",0.9828590151029484]
[494.879528351549,652.978495279947,0,0,0,0,0,0,0,0,0,185336.671875,89384.9765625,114041.4375,0,0,0,0,0,0,0,0,0,0,0,0,177587.03125,262774.59375,130878.6171875,0,0,0,156,"potential bp",0.803121786654171,null,262774.59375,"p921",0.9867312374482357]
[399.91612272272,654.047170003255,0,0,0,0,0,0,0,0,0,217159.828125,165144.4375,187060.875,0,0,0,0,0,0,0,0,0,0,0,0,235128.6875,246417.984375,195011.09375,0,0,0,156,"potential bp|S34 isotope #1",0.841444724973013,null,246417.984375,"p922",0.9928847410227689]
[373.901875943393,653.840342203776,0,0,0,0,0,0,0,0,0,174748,115522.59375,115282.7890625,0,0,0,0,0,0,0,0,0,0,0,0,219355.9375,235526.21875,162012.25,0,0,0,156,"potential bp",0.823992630739348,null,235526.21875,"p923",0.994832837648644]
[375.898968712846,654.87266031901,0,0,0,0,0,0,0,0,0,202426.203125,128035.2890625,128563.2578125,0,0,0,0,0,0,0,0,0,0,0,0,202406.953125,225015.515625,199830.921875,0,0,0,156,"potential bp|S34 isotope #1",0.862203946874032,null,225015.515625,"p924",0.9913138350140868]
[283.929317786632,656.791493733724,0,0,0,0,0,0,0,0,0,183624.5625,113285.2890625,110335.8203125,0,0,0,0,0,0,0,0,0,0,0,0,214197.265625,211994.703125,149460.265625,0,0,0,156,"2M+ACN+H|S34 isotope #1",0.881515329088568,null,214197.265625,"p925",0.9903873462995234]
[514.902165461603,653.008005777994,0,0,0,0,0,0,0,0,0,154572.015625,140489.796875,149402.34375,0,0,0,0,0,0,0,0,0,0,0,0,199766.546875,173880.984375,158616.109375,0,0,0,156,"potential bp|C13 isotope #1",0.839980548229439,null,199766.546875,"p926",0.9841434166988032]
[265.013070294,656.759663899739,0,0,0,0,0,0,0,0,0,127599.75,95964.421875,121204.03125,0,0,0,0,0,0,0,0,0,0,0,0,146428.09375,192547.453125,165553.265625,0,0,0,156,"fragment?",0.916109906862052,null,192547.453125,"p927",0.9942926956503024]
[336.939173150062,656.316497802734,0,0,0,0,0,0,0,0,0,142171.90625,166507.765625,113017.4453125,0,0,0,0,0,0,0,0,0,0,0,0,190758.984375,161528.390625,166090.390625,0,0,0,156,"oxidation>H2O elimination",0.92443856828673,null,190758.984375,"p928",0.9699635045351668]
[207.973432395958,656.9794921875,0,0,0,0,0,0,0,0,0,149513.015625,107349.6953125,114937.125,0,0,0,0,0,0,0,0,0,0,0,0,189222.6875,171342.03125,170934.140625,0,0,0,156,"fragment?",0.964157416990128,null,189222.6875,"p929",0.9876182261763166]
[280.935877713744,654.01084391276,0,0,0,0,0,0,0,0,0,125121.8984375,63307.1953125,72873.9921875,0,0,0,0,0,0,0,0,0,0,0,0,114066.65625,140335.65625,111311.9921875,0,0,0,156,"fragment?",0.911057712503729,null,140335.65625,"p930",0.9901832067154253]
[338.936316024411,655.934997558593,0,0,0,0,0,0,0,0,0,109062.5546875,92074.1015625,75962.484375,0,0,0,0,0,0,0,0,0,0,0,0,118377.1640625,95825.6484375,111471.296875,0,0,0,156,"S<>O (sulfur compounds)",0.817488630813894,null,118377.1640625,"p931",0.9702538365500009]
[140.961910215702,655.951507568359,0,0,0,0,0,0,0,0,0,54105.41015625,82667.96875,73995.875,0,0,0,0,0,0,0,0,0,0,0,0,67482.0390625,32437.087890625,53302.71875,0,0,0,156,"fragment?",0.908230220937988,null,82667.96875,"p932",0.8678481508336728]
[165.100140222697,512.439581553141,1226888.125,1664659.875,3825516.75,1381223.375,5178590,1889072.875,4924574,2639120.75,3883503.25,0,0,0,1594006.125,981783.5,2144614.5,1694500.75,846731.625,1086565.875,146286.65625,192161.71875,195256.609375,191634.78125,163612.375,166259.421875,0,0,0,823770.25,573760.625,297732.03125,157,"bp",0.983581123918533,1,5178590,"p933",0.9999999999999999,"165:100_130:65_148:48"]
[130.063033583492,512.54391225179,825781.4375,1138303.125,2383509.5,885278.1875,3365598.75,1286718.125,3187849.5,1935064.5,2505586.75,0,0,0,1075748.25,654995.3125,1295764.25,1460769.625,808704.4375,825708.75,189000.765625,196500.09375,172256.828125,211085.828125,226063.203125,204378.515625,0,0,0,479719.34375,348748.90625,259714.046875,157,"fragment?",0.983681695299438,null,3365598.75,"p934",0.9948882395341762]
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[123.089596294507,421.690467325846,1527442.875,1080011,1030887.9375,954684.625,1544809.5,1565508.375,2807292.5,2916929.5,1731441.75,1107790.625,940050.6875,1312135.125,2633236.5,3602932.5,3175209,863961.9375,1207440,846482.3125,1130245,1159577.125,1239540.375,1122726.125,1269863.75,1233282.5,256890.15625,334995.65625,336844.6875,398726.75,423940.46875,261466.078125,190,"bp",0.94886511221474,1,3602932.5,"p1063",1,"123:100_134:73_106:46_173:41_122:32_146:23_151:23_184:17_189:15_137:14_175:13_188:10_176:9_202:7_190:6"]
[134.048012968469,421.254943847656,0,0,0,0,0,0,2059373.625,1849210.25,1837700.25,215522.703125,234056.5625,51592.1328125,2435095.25,2121209.75,2625082.25,109146.6015625,255341.0625,206823.796875,85619.2578125,170326.15625,199211.859375,84559.359375,93287.7265625,76067.2421875,0,0,0,0,0,0,190,"potential bp",0.862371453191416,null,2625082.25,"p1064",0.8715591687920735]
[106.062993274187,421.772133382161,614085.5625,413429.96875,515317.03125,338546.28125,560209.5,560221.625,996441.8125,926273.125,685563.5625,508313.65625,371661.5625,486811,1036571.4375,1648013.125,1306596.625,264532.84375,412405,313440.71875,505800.96875,540427.5,607157.5625,556203.5625,654271.4375,466320.5625,134415.5,170503.671875,131823.046875,189696.171875,144487.578125,125792.84375,190,"minus nh3",0.919230516131404,null,1648013.125,"p1065",0.970177463900351]
[173.047748248332,423.11814880371,0,83311.5390625,0,0,0,38870.05078125,678815.1875,597698.3125,505307.90625,104684.453125,188991.4375,95987.640625,1494682.125,1021589.625,1386372.625,88560.9296875,215506.421875,101163.8203125,50010.14453125,79044.8671875,132884.953125,62796.13671875,31624.994140625,76619.2265625,0,0,0,0,0,0,190,"potential bp",0.842816938993812,null,1494682.125,"p1066",0.8384892317764815]
[122.047991580765,422.197851110387,246546.328125,207934.359375,261599.71875,355121.90625,520848.4375,189004.234375,626954.125,393501.6875,607436.375,117825.71875,86310.015625,164932.28125,450490.59375,466416.25,1152906.5,121776.265625,114267.9609375,0,153103.03125,80861.3359375,120681.5625,156645.921875,75392.2578125,140930.75,0,40956.8046875,0,151246.0625,73074.3359375,69261.96875,190,"fragment?",0.889160384544729,null,1152906.5,"p1067",0.7817185158798846]
[146.048033181582,416.471515796802,15396.09765625,22133.4140625,16613.8515625,14554.1064453125,16172.5947265625,17338.89453125,577922.0625,839868.25,430221.40625,123778.5625,136221.4375,97730.6640625,494475.0625,576494.375,702651.625,145560.140625,110823.2109375,139297.828125,203467.90625,85626.3125,127964.2734375,189140.21875,166224.171875,202482.390625,0,0,0,16754.822265625,11148.77734375,12478.5849609375,190,"potential bp",0.889440722447077,null,839868.25,"p1068",0.8781529495669205]
[151.06337715338,427.447678702218,218675.640625,180628.328125,209843.125,151703.40625,256502.203125,154166.125,557023.375,671768.25,384659.65625,90425.9921875,163448.234375,255578.703125,810503.375,597071.3125,833982.125,83382.3515625,134881.546875,28455.998046875,65802.859375,98951.75,64105.3203125,52543.109375,84910.578125,98355.859375,15406.6259765625,0,0,159966.796875,110738.0546875,81495.40625,190,"potential bp|O18 isotope #1",0.948633140736489,null,833982.125,"p1069",0.8965976631123005]
[184.110081847515,422.437178475516,118643.609375,142970.71875,64394.65625,143331.015625,167672.78125,105827.4921875,346579.15625,290785.125,345761.5625,113120.9296875,40816.3984375,25245.349609375,516220.625,585837.125,624910.25,38748.59375,41495.16015625,80519.1328125,127138.4765625,41899.93359375,60890.875,26392.744140625,91680.71875,72487.828125,15542.51953125,0,0,57717.6875,73876.40625,60840.7421875,190,"potential bp",0.887039305142686,null,624910.25,"p1070",0.8902338336960093]
[189.042660343831,420.098467000325,77266.78125,64488.87109375,74435.1171875,83217.890625,68549.671875,90389.5,269270.125,288875.75,265616.15625,227447.671875,210729.71875,226915.78125,372989.96875,510491.5,541836.25,216990.09375,190921.84375,135872.03125,135632.015625,160223.890625,188570.703125,84375.6640625,77194.6015625,66327.375,39312.79296875,46052.91796875,36182.17578125,51487.1875,44525.203125,50924.25,190,"potential bp",0.891303392831243,null,541836.25,"p1071",0.8489746295565023]
[137.04771161238,419.817913552989,155459.703125,125485.8359375,116867.515625,86405.171875,149426.734375,127681.3984375,250606.5625,293825.125,163247.140625,44530.1328125,60824.51953125,38238.26171875,384588.71875,371672.03125,511308.9375,31815.169921875,0,0,32197.890625,12656.9208984375,0,0,19425.5703125,25168.09375,0,0,0,50868.43359375,55202.14453125,27174.771484375,190,"potential bp",0.87432777771858,null,511308.9375,"p1072",0.8830327693970195]
[175.074682895438,418.899164835612,0,0,0,0,0,0,379473.3125,414466.15625,338575.25,0,0,0,459997.71875,404848.0625,380530.46875,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,190,"potential bp",0.854070162565621,null,459997.71875,"p1073",0.8646945681114275]
[188.058637491585,419.194220648871,0,0,0,0,0,0,190211.390625,161526.421875,102004.5859375,0,59813.69140625,0,346489.84375,150805.71875,215445.1875,130511.5,46966.3359375,0,0,0,0,0,0,0,0,0,0,0,0,0,190,"190.07-H2",0.873127650296618,null,346489.84375,"p1074",0.757431698025581]
[176.058666496074,420.515001085069,0,0,0,0,0,0,115361.8828125,111496.5390625,75562.46875,0,79843.1484375,38222.5078125,217182.96875,207534.703125,313365.5625,0,0,0,0,0,0,0,0,0,0,0,0,10109.2451171875,0,0,190,"potential bp",0.863074849417706,null,313365.5625,"p1075",0.82532092641852]
[202.120646935869,420.785712105887,0,47348.19921875,20276.138671875,40013.296875,14190.33203125,45397.03125,108447.46875,114554.4765625,126821.34375,0,0,0,206141.15625,247093.640625,235057.640625,0,0,0,0,0,0,0,0,0,0,0,0,13890.33984375,12510.03125,23230.1328125,190,"potential bp",0.901938495217017,null,247093.640625,"p1076",0.8523279054367768]
[190.074280649135,418.79414149693,0,0,0,14559.50390625,0,0,69969.703125,85370.03125,51158.84375,0,0,0,173045.921875,167475.90625,213513.734375,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,190,"188.06+H2",0.808645896350588,null,213513.734375,"p1077",0.8434023460031295]
[151.009218602678,420.054296875,0,0,0,0,0,0,136892.84375,132044.0625,145077.875,43421.875,0,75048.265625,147348.46875,186599.4375,138760.359375,0,0,0,0,0,0,0,41576.828125,50855.18359375,0,0,0,0,0,0,190,"potential bp",0.833798863282601,null,186599.4375,"p1078",0.8632056054723442]
[95.0370729728399,423.769770695613,56840.4921875,43721.84375,49614.9609375,38695.05078125,68011.4765625,35197.515625,103096.9296875,161544.890625,91963.578125,23283.68359375,42433.05078125,56362.828125,102062.5,126772.078125,180943.4375,116900.640625,0,25950.021484375,59126.640625,43286.83203125,39450.14453125,45098.4921875,72054.09375,123608.6875,0,0,0,15918.6416015625,29999.166015625,13294.1748046875,190,"fragment?",0.948121664560769,null,180943.4375,"p1079",0.817490953461025]
[149.058993083157,419.909996032714,0,0,0,0,0,0,154256.25,118111.875,106365.5703125,0,42295.58984375,95546.65625,107563.53125,130410.8671875,149294.15625,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,190,"potential bp",0.897126132356739,null,154256.25,"p1080",0.8405773648499255]
[229.240611930973,508.337567138671,1084638.875,1706383.625,1517070.125,1345855.5,573983,1712534.125,679929,874344.625,1539868.375,2219258,2362614.5,3595626,1565352.125,1239914.875,1515545.5,1201801.25,2105563.5,1657703.75,2222906.25,2944378.5,2286262.5,2332875.25,2058854.5,1966284.5,1221625.5,1451785.25,1698516.625,321004.34375,296825.28125,454261.25,191,"bp",0.992001598699831,1,3595626,"p1081",0.9999999999999998,"229:100_230:17"]
[230.243934586186,508.69610188802,176853.859375,228464.25,250377.84375,236961.484375,80026.8828125,254124.140625,135221.890625,131315.515625,230805.90625,377931.1875,405033.4375,594910.8125,232260.234375,195471.125,224777.390625,228061.328125,321161.09375,218347.625,307325.375,402436.0625,364655,279404.46875,300610.5,306391.0625,210800.171875,195051.421875,244960.265625,62219.9609375,52658.6484375,72122.3984375,191,"bp|C13 isotope #1",0.969715020846548,null,594910.8125,"p1082",0.9692615121358906]
[148.088918148576,248.561899820963,155191.203125,150642.96875,224387.203125,135925.265625,148168.984375,196045.859375,190459.828125,224943.8125,253390,818761,804214.8125,2607310.75,1691523.375,190003.109375,1503031,1695858.5,3438556.5,824276,903167,1004495.875,1040795.375,1215133,1229845.25,1132277.25,625953.6875,570787.125,850213.875,94120.609375,68305.4140625,43831.8671875,192,"bp",0.967637371706119,1,3438556.5,"p1083",1,"148:100"]
[243.183570440801,261.084133911132,562417.125,979787.25,940910.25,1323458.375,997507.1875,931685.6875,303134.5625,362766.03125,126427.5390625,592211.0625,896753.125,1491433.125,1538817.375,935884.5625,2776307,3097811,1494480.375,1091067.5,1878076.625,1974187.5,1548154.625,2005873.625,2388416.25,1713676.25,802728.875,1313977.875,875486.5,3427246.25,1621399.875,1387143.375,193,"bp",0.96827737470405,1,3427246.25,"p1084",1,"243:100_244:15"]
[244.186756257515,264.392125447591,89646.0625,0,161862.515625,189648.421875,113345.78125,126329.453125,290269.6875,0,0,0,0,277328.5,241036.0625,0,521468.9375,351097.28125,173257.046875,193770.484375,306581.25,253412.5625,297369.3125,329765.28125,308535.9375,309489.96875,74188.5546875,219926.359375,159360.234375,487577.5625,280094.875,219839.484375,193,"bp|C13 isotope #1",0.892091168199888,null,521468.9375,"p1085",0.8312827879065061]
[129.151794066631,807.49336751302,2218833.5,2542405,2472119.75,3022652.25,1197723.125,3088646.5,1066936.5,1262767.125,3398499,66837,45742.55078125,47929.0859375,2811595.5,2522212.25,2281347.25,286231.6875,226518.4375,280180.5625,124462.2265625,91160.25,147129.5625,138520.765625,82337.140625,119349.9765625,23590.515625,35352.74609375,42920.40234375,601453.5625,723422.5,654103.125,194,"bp",0.99135409101858,1,3398499,"p1086",1,"129:100_130:10"]
[130.15517635678,801.776180491727,256601.25,230651.5,221282.328125,265494.3125,125202.828125,267338.09375,127147.90625,149770.609375,325168.59375,0,0,0,281113.875,261027.75,229772.140625,20234.501953125,0,0,0,0,0,0,0,15149.7529296875,0,0,0,102059.640625,77270.6015625,56270.9453125,194,"bp|C13 isotope #1",0.978819841644008,null,325168.59375,"p1087",0.9871434938853527]
[120.999052715205,608.485070800781,1958862,1363249.875,3071447.75,760087.3125,1566326,1511332.625,3396281.5,3369405.75,896467.75,660704.9375,633663.625,753570.5625,1106695.75,1794848.375,1083108.375,1535056.125,1079573.5,985271.4375,1324779.625,1307314.125,823128.75,981227.5625,1811998.25,865408.5,806841.0625,712473.6875,721804.8125,2150047.75,1610194.875,983905.875,195,"bp",0.981228447149836,1,3396281.5,"p1088",1,"121:100"]
[270.170401694002,271.022307175856,97990.6875,0,123168.9140625,109514.71875,0,42115.421875,168674.046875,142365.640625,97051.8046875,2177559.25,3200323.75,1786972.375,1624353.125,945125,1814209.375,3123075.25,1005198.5625,1140555,1714326.25,1458701.875,2218560.25,2262720.75,1608374.875,1690500.25,1187580.125,865570.8125,3390508.5,0,0,19141.076171875,196,"bp",0.975446220692783,2,3390508.5,"p1089",1.0000000000000002,"270:100_271:36"]
[270.672166447111,270.085722181532,0,0,0,0,0,0,0,0,0,675968.625,1115579.5,926438.4375,459039.5,359290.71875,664849.5,1038340.4375,245002.1875,305401.96875,434266.28125,583962,552809,602912,467961.9375,649551.3125,369694,314808,1225407.5,0,0,0,196,"bp|C13 isotope #1",0.942086023697266,null,1225407.5,"p1090",0.9689121598465628]
[170.094510790143,260.73253326416,510224.40625,295195.3125,273364.84375,448337.3125,591967.625,466785.375,1470067.5,1445687,927385.0625,1473338.125,1618953.875,1447524.625,2546221.25,3385013.25,1586341.125,1614431.5,2085701.375,2212970,2951232.25,1952384.875,1520855.5,1864617.125,1880349.5,1826870.375,344101.09375,270126.5625,424247.6875,401341.40625,283598.53125,238672.3125,197,"bp",0.96434210014622,1,3385013.25,"p1091",1,"170:100_210:99_128:42_110:34_203:17"]
[210.086755473162,263.423630563836,0,0,0,0,0,0,1185264.375,1549645.875,459858.125,890683.375,1715096.25,718489.3125,3351774.25,2128002,2857564.25,3163897.75,1695953.75,769164.9375,1416583,1244495.625,743297.5625,1404903.375,1012057.1875,1147558.375,0,0,0,0,60754.296875,0,197,"potential bp",0.958623281434141,null,3351774.25,"p1092",0.7625742242821395]
[128.047292316898,265.56116434733,62462.41015625,103483.6953125,135650.359375,95338.5390625,89976.8359375,107607.2890625,455270.65625,644211.6875,406724.21875,972380.9375,726249.75,755592.5,1186847.5,1409214.5,920107.625,983995.25,1021547.0625,906118.6875,1095075,910621.625,625927,946865.5,661577.9375,917306.8125,133617.53125,234926.453125,219642,110748.3671875,37760.5546875,32337.197265625,197,"propylation",0.952620239472382,null,1409214.5,"p1093",0.9493160658505069]
[110.036769680047,263.013665262858,58771.83203125,76955.953125,53148.234375,77672.609375,33003.125,64127.44921875,327965.0625,468318.75,250042.96875,512745.03125,500080.53125,591982.75,1140295.625,1009104.4375,723023,644669.25,608618.4375,668526.8125,680678.75,648806.0625,616953.375,521893.40625,583823.8125,558218.6875,68549.078125,59247.83203125,189135.953125,38661.73046875,30419.3359375,22626.37890625,197,"IsoProp",0.943140082084614,null,1140295.625,"p1094",0.9349084725349998]
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[256.161664598397,418.398527018229,32178.748046875,40900.24609375,27483.69921875,36988.734375,20828.08203125,18460.494140625,17606.248046875,33928.38671875,54952.05859375,0,0,0,26111.025390625,36322.8671875,21723.087890625,0,0,0,0,0,0,0,0,0,0,0,0,57897.4140625,36231.3046875,75344.1015625,200,"253.14+H2|C13 isotope #1",0.930748918634426,null,75344.1015625,"p1133",0.9342918520545997]
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[224.116143669386,420.070796712239,35552.06640625,40293.60546875,29978.525390625,36593.11328125,30016.029296875,14789.306640625,23074.109375,30264.474609375,40719.72265625,0,0,0,23168.19921875,37617.66015625,26927.62890625,0,0,0,0,0,0,0,0,0,0,0,0,70620.953125,54797.359375,69767.5,200,"226.13-H2",0.883589606743964,null,70620.953125,"p1137",0.9556581892205965]
[287.136712269765,423.918534342447,30663.8359375,63813.65625,34502.2421875,36841.69921875,34161.51171875,36606.48828125,29030.630859375,36621.4453125,38139.21484375,0,0,0,63553.80859375,32084.947265625,29785.162109375,0,0,0,0,0,0,0,0,0,0,0,0,42871.76171875,45154.703125,41809.34375,200,"potential bp",0.889797666665681,null,63813.65625,"p1138",0.9214183639872356]
[183.089596260389,415.100646972656,42493.8984375,29184.140625,48172.1328125,45458.09375,51607.796875,54415.40234375,34295.890625,34873.23828125,31899.5234375,0,0,0,32069.689453125,38445.99609375,28983.392578125,0,0,0,13550.0849609375,0,0,0,0,16810.646484375,0,0,0,62481.24609375,55694.60546875,38851.33203125,200,"185.11-H2",0.813491359881839,null,62481.24609375,"p1139",0.9124747164921344]
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[172.121254436638,420.510498046875,18699.298828125,13179.7705078125,15551.8505859375,12258.1845703125,25772.056640625,19614.603515625,18107.8984375,12736.1083984375,18105.880859375,0,0,0,15468.265625,15243.6416015625,24154.564453125,0,0,0,0,0,0,0,0,0,0,0,11867.271484375,21318.04296875,21798.896484375,42703.94140625,200,"fragment?",0.869263223703347,null,42703.94140625,"p1143",0.9095749325003226]
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[239.163316242181,414.354264322916,9486.890625,17484.23828125,12342.5654296875,11911.8583984375,15863.5927734375,12019.8291015625,13412.548828125,13485.5498046875,11648.359375,0,0,0,9003.7470703125,7642.8896484375,11587.771484375,0,0,0,0,0,0,0,0,0,0,0,0,20020.49609375,15691.9716796875,21916.50390625,200,"potential bp",0.910286916382658,null,21916.50390625,"p1145",0.9631585485812068]
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[714.987674526918,218.990776909722,0,0,0,0,0,0,0,0,0,752675.5,573963.3125,1116822.875,429659.84375,376364,266909.21875,338190.5,518242.4375,375522.9375,709045.625,658654.625,403060.3125,588931.4375,604841.875,720263.25,64561.5859375,308168.96875,431413.9375,0,0,0,201,"potential bp",0.916004319251429,null,1116822.875,"p1151",0.9173139869612619]
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[282.086685639718,611.076437245244,87498.6796875,118712.25,233229.375,72480.5078125,155779.296875,152543.953125,197935.09375,169524.359375,162507.765625,0,0,0,148425.78125,105956.1484375,167428.203125,215388.796875,111405.46875,46872.875,167340.453125,249672.734375,270100.84375,184410.1875,214969.84375,255661.34375,0,0,0,45141.2109375,45634.09375,0,203,"potential bp",0.945430159577287,null,270100.84375,"p1159",0.8129922370270265]
[139.046306737337,611.207408558238,0,73069.34375,82054.0625,55016.44921875,103916.09375,44862.328125,73825.5625,119883.0625,78650.1953125,0,0,0,91192.09375,115276.203125,93001.65625,195199.5625,125236.3984375,87442.9765625,139714.734375,162745.28125,157553.609375,95642.28125,145680.765625,231572.859375,0,0,0,50288.2109375,18124.501953125,0,203,"bp|C13 isotope #1",0.90919897650545,null,231572.859375,"p1160",0.9511558905516686]
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[87.1048102876558,693.367268880208,1689693.125,1625318.625,1457318,2010401.25,1880873.125,1416380,1902882,3078055.5,2348740.25,2330893.75,2261471.25,3062735.25,2209661,2125112.75,2172231,1836052.375,2082799.5,2747110.25,2115309.75,2212238.75,2025460.5,2963619.5,2035257.625,1960917.5,2529291.25,2172235.25,2407496.75,1687846.125,1334157.5,2398015.5,204,"bp",0.948339353207606,1,3078055.5,"p1162",1,"87:100"]
[87.1048112840241,683.206471761067,1816626.875,1881775.125,2176951.25,1666560.375,1367714.75,1278740.5,1607992.25,1706826.125,2348740.25,2330893.75,2261471.25,3062735.25,1277706.625,1362891,1171263.125,1836052.375,2082799.5,2747110.25,2115309.75,2212238.75,2025460.5,2963619.5,2035257.625,1960917.5,2529291.25,2172235.25,2407496.75,1327632.625,1364002.125,2398015.5,205,"bp",0.980675105707218,1,3062735.25,"p1163",1,"87:100_88:6"]
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[316.317161287103,290.162001546223,620875.6875,666163.5,1088473.5,530863.5625,1394090.625,749799.5,584405.5,793290.5625,343280.0625,769849.875,1111123,759533.8125,480047.8125,612603,441611.5625,1287018.25,766261.75,449182.46875,1328529.625,1733168.125,1362287,1702714.25,2176052.5,2004090.5,646163.25,672507.3125,1822271.625,375986.40625,395602.5625,277976.75,259,"bp",0.988122205988223,1,2176052.5,"p1362",1,"316:100"]
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[264.158468993095,267.716998291015,0,0,0,0,0,0,2045914.75,1447089.875,1850920.25,0,0,0,682589.0625,722880.4375,761465.75,0,0,0,610693.75,559239,639840.1875,689072.5,531497.125,642467.1875,0,0,0,38366.26953125,48033.90625,47405.91015625,266,"bp",0.969638969245144,1,2045914.75,"p1374",1.0000000000000002,"264:100_281:21"]
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[413.973224878715,1303.55166422526,1260708.25,452893.4375,370353.5625,809642.25,579723.125,370756.5625,754011.5,755191.1875,1858310.75,557653.375,253747,287184.03125,422338.21875,931551.3125,190133.640625,284850.09375,1605341,1255940.625,714286.75,306860.15625,463973.53125,1029687.3125,473400.6875,290278.09375,702407,1000281.625,710189.5625,613724.9375,208908.1875,1532859.875,270,"potential bp",0.980653268825321,null,1858310.75,"p1384",0.9627682974452845]
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[183.049503565919,1300.36166178385,566287.4375,319718.84375,286238.65625,417683.125,341067.3125,263230.875,387876.5,404019.4375,647885.125,351239.875,216708.96875,236066.046875,288340.5625,446359.34375,196992.9375,219502.171875,618762.5625,561793.25,412953.59375,259713.828125,307467.21875,434252.25,319432.625,267272.125,405893.65625,478455.625,378921.8125,345814.625,216032.78125,579947.625,270,"fragment?",0.977282667635589,null,647885.125,"p1387",0.9799451554807911]
[349.948913583542,648.76719563802,0,0,0,0,0,0,0,0,0,1214961.375,668410.4375,857353.625,0,0,0,60368.7578125,66702.5078125,85714.4140625,134997.78125,118782.1640625,137261.078125,201471.875,120164.640625,140283.09375,1385267.875,1934326.875,1073264.625,0,0,0,271,"bp",0.983987918078865,1,1934326.875,"p1388",1.0000000000000002,"350:100_262:65_89:26"]
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[137.041894000083,531.92598470052,0,0,0,91803.953125,106659.921875,119505.6015625,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,278,"potential bp",0.913511971658146,null,119505.6015625,"p1401",0.9920570305820756]
[136.057895751187,530.182006835937,0,0,0,89591.0234375,95808.546875,105797.8515625,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,278,"bp|C13 isotope #1",0.904530031640289,null,105797.8515625,"p1402",0.992306448117989]
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[477.967372593972,196.673369558233,0,0,0,0,0,0,0,0,0,497066,447104.75,778247.4375,370337.25,252090.078125,210797.3125,496096.8125,390282.34375,364007.84375,377175.3125,367191.71875,347762.15625,342454.6875,400423.03125,364463.40625,268844.53125,534770.0625,588845,0,0,12470.92578125,281,"potential bp",0.937125142353459,null,778247.4375,"p1411",0.9851176051958407]
[421.919451933531,195.995210346422,0,0,0,0,0,0,0,0,0,465143.375,722059.3125,678200.625,315441.625,315042.8125,426562.25,628193.8125,342847.65625,378985.9375,403611.125,500009.40625,440486,522350.4375,408196.15625,426949.625,505284.5625,428058.875,695883,0,0,11252.9853515625,281,"potential bp",0.951799140998769,null,722059.3125,"p1412",0.914293473162474]
[358.977054534973,197.420665317111,0,0,0,0,0,0,0,0,0,548924.5625,467242.75,702755.75,253053.546875,202654.765625,126542.5390625,491731.34375,327740.4375,282842.8125,384624.25,263832.65625,236204.09375,350201.96875,341996.96875,291757.3125,308987.1875,430659.96875,513758.75,0,0,0,281,"bp|C13 isotope #2",0.933510267933258,null,702755.75,"p1413",0.9906475495983259]
[429.270120555078,196.533665974934,0,0,0,0,0,0,0,0,0,523081.5625,257678.03125,560886.8125,165293.390625,130931.15625,134245.34375,275665.125,225392.078125,211432.1875,240804.03125,225823,171069.21875,250585.4375,259356.765625,217076.234375,186412.96875,415299.34375,370874.59375,0,0,0,281,"potential bp",0.907938579027842,null,560886.8125,"p1414",0.9817104829514833]
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[429.520846746531,197.190722147623,0,0,0,0,0,0,0,0,0,476310.84375,335381.25,506579.9375,226792.1875,130800.7421875,134170.578125,286483.6875,218089.8125,274747.1875,198171.765625,206166.1875,256095.359375,203942.234375,253870.109375,251604.90625,168201.75,453726.21875,285482.96875,0,0,0,281,"potential bp",0.91599044941353,null,506579.9375,"p1416",0.9731914730144001]
[368.591668902232,196.168464115687,36333.921875,30171.423828125,18411.677734375,28478.767578125,0,24333.453125,23605.640625,32648.255859375,6845.63427734375,339987.65625,444955.28125,479058.59375,281886.09375,221190.875,220217.203125,398891.125,263754.4375,233491.359375,288838.6875,313162.9375,298197.9375,278640.0625,338476.6875,281536.9375,232368.03125,332576.21875,382704.75,0,12400.064453125,13630.7353515625,281,"potential bp",0.930105429125887,null,479058.59375,"p1417",0.9546850597135633]
[343.616791157025,196.626888699001,0,0,0,0,0,0,0,0,0,279218.3125,221595.375,448087.59375,125699.625,90617.9765625,63613.1484375,241857.6875,189929.703125,193936.09375,182058.65625,166313.921875,144163.84375,142137.421875,155601.515625,124981.6328125,116730.875,236604.71875,186548.703125,0,0,0,281,"fragment?",0.867453433383807,null,448087.59375,"p1418",0.9795388120906177]
[343.416135182843,196.766832987467,0,0,0,0,0,0,0,0,0,234714.40625,225263.171875,395410.15625,102399.7890625,124297.4765625,69759.2578125,257922.125,148448,201099.828125,226706.03125,108555.8203125,148878,164185.796875,133296.015625,114196.5859375,135599.65625,225799.8125,250084.09375,0,0,0,281,"fragment?",0.904826432061933,null,395410.15625,"p1419",0.9730466540369888]
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[386.983287105944,196.685999552408,0,0,0,0,0,0,0,0,0,284305.5,332165.3125,313114.28125,110781.875,104554.546875,125971.46875,374887.875,120741.59375,153340.78125,142719.609375,165191.984375,146979.578125,137307.625,161504.390625,151497.375,223004.03125,204239.515625,297630.9375,0,0,0,281,"potential bp",0.912422237154729,null,374887.875,"p1421",0.9361909605620305]
[422.253873046475,196.417166815863,0,0,0,0,0,0,0,0,0,234616.234375,321426.4375,261732.15625,148964.5,118057.3125,200718.375,311166.65625,147024.125,192202.96875,170176.3125,197373.453125,192409.78125,159150.609375,194815.828125,164529.953125,203810.75,221656.453125,353533.9375,0,0,0,281,"potential bp",0.90304453753336,null,353533.9375,"p1422",0.9167964694744708]
[286.780288537162,196.707443237304,0,0,0,0,0,0,0,0,0,305572.09375,216954.515625,342260.1875,123317.9296875,97768.9375,118784.4609375,184780.96875,150527.328125,167040.84375,192163.171875,172316.140625,156535.78125,111240.34375,178723.046875,109038.328125,127170.15625,182122.25,237180.671875,0,0,0,281,"fragment?",0.89663218476962,null,342260.1875,"p1423",0.9823529854566564]
[387.234200971728,196.686332702636,0,0,0,0,0,0,0,0,0,284254.59375,258259.78125,304850.46875,104096.078125,96074.4921875,101029.234375,322852.09375,134114.984375,129421.703125,181486.15625,235252.890625,148495.234375,135302.078125,196455.015625,125359.171875,145472.484375,143388.578125,295362,0,0,0,281,"potential bp",0.87096257960732,null,322852.09375,"p1424",0.9504630910089118]
[478.636112861362,196.836444430881,0,0,0,0,0,0,0,0,0,198453.15625,227515.796875,318533.5,112952.6953125,155494.3125,100569.7578125,208953.90625,155776.53125,175475.84375,137042.96875,138148.734375,142123.359375,177176.71875,135343.859375,148596.375,112668.5234375,201224.796875,283431.84375,0,0,0,281,"potential bp",0.927599724979373,null,318533.5,"p1425",0.9632206943018092]
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[240.011443230244,800.357836914062,930632.375,366519.46875,300656,330640.1875,474249.90625,310206.1875,463994.28125,759286.625,589204.1875,477126.71875,211546.328125,269519.34375,166859.046875,734742.25,186455.3125,223955.25,876320.75,970920.75,505858.46875,247097.65625,380700,751036.1875,396194.53125,184247.640625,481693,605703.625,316301.21875,480688.6875,198803.96875,1107703.375,291,"potential bp",0.905990333999726,null,1107703.375,"p1452",0.969732674263913]
[164.043709838197,804.623126220703,738409.5,581848.625,346129.28125,372729.5,597518.5625,479506.03125,668455.9375,527682.4375,535350.25,541114.4375,376171.8125,321905.1875,259174.875,553638.4375,292724.59375,284206.25,788980.5625,772061.5,793340.375,444501.4375,514877.40625,813904.8125,361213.625,216890.21875,591818.1875,542119.6875,398647.90625,535569.25,238658.015625,852488.5625,291,"fragment?",0.961430848337835,null,852488.5625,"p1453",0.8513073064256985]
[111.043286186696,568.055902654474,0,0,0,1455457.875,1096436.75,1719446,0,0,0,0,0,0,7949.5732421875,0,0,12950.7021484375,0,0,383641.4375,445953.9375,320855.21875,284127.09375,386946.21875,365597.71875,0,0,0,0,0,0,292,"bp",0.97897251195015,1,1719446,"p1454",1,"111:100_227:91_228:10"]
[227.090592155154,568.255889892578,0,0,0,1332229.75,933618.8125,1558435.875,0,0,0,0,0,0,0,0,0,28577.802734375,0,0,391072.625,433122.3125,252858.3125,302671.96875,319608.5625,347808.0625,0,0,0,0,0,0,292,"potential bp",0.976605796596661,null,1558435.875,"p1455",0.9987706122755976]
[228.093980751315,569.502487182617,0,0,0,164211.96875,86561.6328125,174924.546875,0,0,0,0,0,0,0,0,0,0,0,0,27342.609375,49287.8671875,19124.056640625,0,53883.734375,31337.451171875,0,0,0,0,0,0,292,"potential bp|C13 isotope #1",0.907080602562705,null,174924.546875,"p1456",0.981502327408816]
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[166.099437546033,254.600100708007,885186.9375,621295.8125,699897.3125,1186371.25,1304493.25,893737.75,950237.4375,924628.125,542748.0625,361032.4375,426174.53125,392844.8125,520901.96875,708633.3125,605732.6875,578479.9375,479710.75,524169.40625,791945.375,879810,920228.75,1000470.625,973294.25,980709.1875,420075.875,358001.09375,475043.03125,337593.53125,545255.8125,234640.265625,294,"CO2",0.97579224504848,null,1304493.25,"p1459",0.8105331938242795]
[277.18878503643,256.502783070439,245135.234375,300536.4375,202222.421875,225020.5,302279.71875,289624.84375,247462.265625,172154.0625,215344.734375,65730.515625,0,0,0,149976.828125,72546.7734375,0,0,0,216728.265625,174214.3125,95104.65625,85707.4609375,93027.28125,97166.3515625,0,45445.609375,67822.859375,120451,123931.3125,138393.21875,294,"potential bp",0.934506521241994,null,302279.71875,"p1460",0.8257538754397034]
[515.898231201921,652.329844156901,0,0,0,0,0,0,0,0,0,1240737.875,843795.1875,1261443.25,0,0,0,0,0,0,0,0,0,0,0,0,1437301.375,1705848,1245132,0,0,0,295,"bp",0.959748933851173,1,1705848,"p1461",1,"516:100_475:91_592:77_709:66_473:62_711:60_518:54_594:51_828:42_477:40_590:38_826:37_707:36_493:22_491:16_596:16"]
[474.871275130585,653.214335123697,0,0,0,0,0,0,0,0,0,1032351.6875,625222.875,804676,0,0,0,0,0,0,0,0,0,0,0,0,1068683.625,1558598.375,960593.375,0,0,0,295,"fragment?|S34 isotope #1",0.96130927165337,null,1558598.375,"p1462",0.9915549129179831]
[591.854522889679,653.008168538411,0,0,0,0,0,0,0,0,0,949853.3125,618389.5625,754153.6875,0,0,0,0,0,0,0,0,0,0,0,0,958190.375,1316604.75,908344.6875,0,0,0,295,"potential bp|S34 isotope #1",0.953401388763538,null,1316604.75,"p1463",0.9952978159378606]
[708.837020944917,650.468343098958,0,0,0,0,0,0,0,0,0,869969.875,642305.0625,739793.125,0,0,0,0,0,0,0,0,0,0,0,0,947082.1875,1124481.75,864062.9375,0,0,0,295,"potential bp|N15 isotope #2",0.944019911831455,null,1124481.75,"p1464",0.9973371930372011]
[472.874149127736,653.008158365885,0,0,0,0,0,0,0,0,0,794230.6875,507660.34375,610051,0,0,0,0,0,0,0,0,0,0,0,0,861949.5,1060789.625,688329.375,0,0,0,295,"fragment?",0.955583638383507,null,1060789.625,"p1465",0.9953378315779823]
[710.834253298747,652.124003092447,0,0,0,0,0,0,0,0,0,751460.375,539220,662723.6875,0,0,0,0,0,0,0,0,0,0,0,0,868688.75,1023190.75,691602.625,0,0,0,295,"potential bp|S34 isotope #2",0.918534295517784,null,1023190.75,"p1466",0.9980683930242804]
[517.895309668267,652.772013346354,0,0,0,0,0,0,0,0,0,718217.375,521038.28125,609897.5625,0,0,0,0,0,0,0,0,0,0,0,0,821698.75,926468,688449.875,0,0,0,295,"halogen (F) exchange (hydroxy)",0.933278173132941,null,926468,"p1467",0.9975215353820552]
[593.851421223896,651.947347005208,0,0,0,0,0,0,0,0,0,692229.0625,480597.21875,549301.125,0,0,0,0,0,0,0,0,0,0,0,0,817778.125,863341.1875,605042.375,0,0,0,295,"potential bp|S34 isotope #2",0.911475562336179,null,863341.1875,"p1468",0.9949926552641338]
[827.817001725231,651.322509765625,0,0,0,0,0,0,0,0,0,495467.03125,356526.96875,422869.4375,0,0,0,0,0,0,0,0,0,0,0,0,535757.0625,721508.25,579712,0,0,0,295,"potential bp|N15 isotope #2",0.879977500994942,null,721508.25,"p1469",0.9938900686771991]
[476.868394708768,652.802164713541,0,0,0,0,0,0,0,0,0,553809.0625,438600.5625,430563,0,0,0,0,0,0,0,0,0,0,0,0,588878.6875,686806.9375,509269.53125,0,0,0,295,"2M+ACN+H|S34 isotope #1",0.9251786423432,null,686806.9375,"p1470",0.9935573243303155]
[589.857385070076,653.008168538411,0,0,0,0,0,0,0,0,0,586920.375,369074.84375,474021.71875,0,0,0,0,0,0,0,0,0,0,0,0,569835.25,653288.125,548809.875,0,0,0,295,"potential bp",0.927939516780032,null,653288.125,"p1471",0.9955938467130875]
[825.819952049118,651.976999918619,0,0,0,0,0,0,0,0,0,475024.46875,329019.1875,342017.6875,0,0,0,0,0,0,0,0,0,0,0,0,513679.5625,631455.6875,466299.1875,0,0,0,295,"potential bp",0.873908987583632,null,631455.6875,"p1472",0.9932443590749335]
[706.839785303111,650.680999755859,0,0,0,0,0,0,0,0,0,480654.65625,291829.375,327941.3125,0,0,0,0,0,0,0,0,0,0,0,0,481478.71875,622289.4375,448334.46875,0,0,0,295,"potential bp",0.892640110284042,null,622289.4375,"p1473",0.9920620554009669]
[492.882024927613,652.565999348958,0,0,0,0,0,0,0,0,0,314843.3125,173797.609375,192659.375,0,0,0,0,0,0,0,0,0,0,0,0,372683,372052.5,262064.75,0,0,0,295,"fragment?|S34 isotope #1",0.864253383570273,null,372683,"p1474",0.9849998582367196]
[490.885040111855,651.918345133463,0,0,0,0,0,0,0,0,0,179023.796875,154478.453125,180851.09375,0,0,0,0,0,0,0,0,0,0,0,0,212488.1875,270577.5,167415.1875,0,0,0,295,"fragment?",0.848266042184322,null,270577.5,"p1475",0.9960436882808636]
[595.848692997127,651.299845377604,0,0,0,0,0,0,0,0,0,258825.46875,177807.71875,245922.5,0,0,0,0,0,0,0,0,0,0,0,0,260883.375,267921.96875,214237.265625,0,0,0,295,"potential bp|S34 isotope #2",0.815088715689121,null,267921.96875,"p1476",0.9929721639831331]
[247.002517043099,1417.14667561848,44627.99609375,24280.1875,27692.634765625,57108.078125,50808.9921875,15756.2861328125,23368.998046875,47564.37109375,101139.3359375,971594.6875,538116.125,541449.3125,30425.326171875,46621.2109375,30102.005859375,93925.0546875,204859.328125,173396.890625,265683.59375,174256.6875,364852.21875,434691.3125,286602.6875,234331.84375,1082926.875,1685131.75,1124174.375,12021.5615234375,32749.568359375,57551.8671875,296,"bp",0.9885550753529,1,1685131.75,"p1477",0.9999999999999998,"247:100_204:34_246:29_350:25_262:13_352:13_222:12_248:10_264:8_203:7"]
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[246.006261377156,1417.2172173394,0,0,0,0,15374.6396484375,0,0,0,32110.53125,250399.28125,153755.09375,160901.453125,0,0,10837.7314453125,24046.552734375,43038.72265625,57461.078125,69463.265625,45690.109375,103584.34375,130200.125,75366.3046875,55275.109375,283189.84375,481208.28125,281935.625,0,0,0,296,"fragment?",0.94466604716557,null,481208.28125,"p1479",0.9962113296342465]
[349.948927675109,1417.11544522372,15283.177734375,0,0,19687.53125,6965.69091796875,0,0,8249.6220703125,28318.900390625,214361.265625,59944.265625,67000,0,0,0,15036.3447265625,93245.859375,60842.66015625,64327.546875,35471.27734375,84695.1328125,135414.03125,66412.765625,39398.69140625,231075.40625,416564.71875,286489.5,0,3422.98486328125,24595.779296875,296,"potential bp",0.973771450276331,null,416564.71875,"p1480",0.9751684335372282]
[261.969230516186,1413.30734049479,0,0,0,0,0,0,0,0,0,143048.34375,43148.6796875,43568.82421875,0,0,0,10418.0126953125,26311.06640625,27255.904296875,57978.41796875,26511.24609375,58073.53125,69419.46875,44021.8203125,21066.380859375,142645.453125,224338.359375,148753.125,0,0,0,296,"potential bp",0.949357048038735,null,224338.359375,"p1481",0.9838668105505006]
[351.946152237195,1415.4506673177,0,0,0,0,0,0,0,0,22450.326171875,118857.796875,41634.0078125,41806.4609375,0,0,0,0,26547.078125,21122.251953125,54548.2734375,15939.0302734375,48844.87109375,73237.2421875,45820.7890625,16217.9033203125,145314.25,216733.015625,152053.109375,0,0,0,296,"potential bp|S34 isotope #1",0.862193020949959,null,216733.015625,"p1482",0.9828303472264269]
[221.989507369755,1412.23531901041,0,0,0,0,0,0,0,0,0,101527.390625,65417.578125,64670.9921875,0,0,8368.4462890625,10373.4677734375,0,25284.11328125,30590.357421875,20664.01171875,52571.92578125,59749.6953125,37721.28515625,22082.982421875,147943.296875,201847.421875,137092.8125,0,0,0,296,"fragment?",0.853060705079288,null,201847.421875,"p1483",0.99005954643235]
[248.003677791931,1419.38997708834,0,0,0,0,0,0,0,0,0,93883.2734375,47325.53515625,44224.84765625,0,0,0,6904.005859375,0,0,19714.876953125,9660.9521484375,32662.68359375,21927.2578125,32608,15009.9501953125,92675.0859375,161102.875,101677.15625,0,0,0,296,"potential bp",0.896679295011525,null,161102.875,"p1484",0.9904238351521197]
[263.966458482912,1417.78767277644,0,0,0,0,0,0,0,0,0,83256.6875,21612.484375,31137.265625,0,0,0,0,21273.890625,17234.12890625,25286.45703125,13742.13671875,34315.3671875,41744.078125,27483.345703125,0,96808,142440.640625,100062.65625,0,0,0,296,"potential bp",0.928052553350706,null,142440.640625,"p1485",0.9831010566716815]
[202.944779340339,1419.42642647879,0,0,0,0,0,0,0,0,0,68287.15625,84627,109921.203125,0,0,0,20775.4375,0,27053.580078125,32754.650390625,21403.58984375,37682.12890625,55826.69921875,31516.455078125,38193.70703125,117046.953125,56097.515625,92262.75,0,0,0,296,"fragment?",0.876271981933894,null,117046.953125,"p1486",0.7862066757622308]
[436.989218785944,1250.61732991536,1400789.875,447658.4375,391635.96875,720158.5625,563806.75,353642.09375,770768.8125,744860.5,1636592.875,585564.6875,237945.609375,313222.46875,482949.3125,1019185.375,219773.703125,277756.1875,1591956.75,1238317,684617.625,295814.8125,441222.65625,1028642.5625,470956.34375,302164.71875,677577.3125,904656.1875,707198.125,619253.1875,223255.4375,1589689.625,297,"bp",0.966046788222421,1,1636592.875,"p1487",0.9999999999999998,"437:100"]
[413.973237472388,1210.02732747395,1142560.125,374609.28125,314880.90625,675603.3125,496744.5625,309396.4375,608617.8125,643388.8125,1633164.5,473203.59375,192893.5625,267733.15625,188611.078125,926424.625,169431.59375,229029.34375,1396911.75,1082274.875,650320.4375,250222.390625,408678.40625,875280.875,397477.9375,220067.71875,578057.9375,812260.5625,581485.125,526367.4375,189170.84375,1432915.25,298,"bp",0.82278962595967,1,1633164.5,"p1488",1,"414:100"]
[413.973234237979,1222.7119954427,1148105.5,387205.96875,314880.90625,560474.8125,471156.3125,309396.4375,645397,658922,1633164.5,473203.59375,192893.5625,267733.15625,205619.75,926424.625,169431.59375,229029.34375,1470122,1139887.875,650320.4375,250222.390625,408678.40625,875280.875,420720.125,249577.328125,578057.9375,976946.6875,597971.5625,567564.75,189170.84375,1532859.875,299,"bp",0.805822084370628,1,1633164.5,"p1489",1,"414:100"]
[99.0169703570395,1294.65366210937,1232984.75,739468.5625,622014.9375,941349.375,870975,620257.3125,984071.3125,959376.5,1632837.5,843307.625,572914.125,607045.8125,711046.4375,1288865.75,427570.65625,519511.5,1437149,1410228.625,1016939.8125,556259.8125,751838.5,1061266.875,694595.375,714779.5625,1067435.125,1103612.25,1029057.4375,841633.875,458709.90625,1400666.625,300,"bp",0.804214359836517,1,1632837.5,"p1490",1.0000000000000002,"99:100"]
[157.146819784794,667.582309977213,44151.0625,32688.080078125,56069.546875,43120.23046875,55576.578125,53172.875,34092.53125,36658.07421875,64220.01953125,505746.0625,1267761.625,1402008.25,53727.0625,43693.55078125,52962.359375,50678.46875,31471.970703125,41934.66015625,57431.9375,47530.83984375,83328.9296875,75944.5625,49782.69921875,47962.19921875,605323.375,550850.875,1629504.5,64995.53125,43809.24609375,32366.48828125,301,"bp",0.975420706659303,1,1629504.5,"p1491",1,"157:100_103:21"]
[103.099692304966,665.559291294642,28847.662109375,18660.890625,22056.12890625,22140.9765625,22356.818359375,54931.859375,31835.888671875,0,23909.130859375,81190.375,158861.171875,338931.875,37328.78515625,0,21165.693359375,21396.44140625,33011.46875,36787.0859375,32686.837890625,24997.712890625,23040.88671875,26137.177734375,57915.6796875,41129.7109375,185634.90625,217746,287952.625,26806.00390625,20034.478515625,29459.68359375,301,"fragment?",0.884498763804328,null,338931.875,"p1492",0.923389876064865]
[130.078307344032,301.22683207194,1097718.125,748315.75,1529101.75,695707.4375,625188.8125,1611340.25,875234.375,830021.0625,933985.875,1556508.5,1107438.25,784095.375,1122678.125,1134354.125,1322457.75,994516.125,971242.625,627543.0625,1345350,1211084.375,1266559.5,1312982.875,1408933.25,1263305.5,840138.625,1339930.375,1240627.75,424429.6875,265736.09375,185510.34375,302,"bp",0.985621894946089,1,1611340.25,"p1493",1,"130:100"]
[164.043692106151,1102.27133382161,1285156.875,1085136.875,613030.3125,756039.5625,1064758,813390.3125,1271153,990943.3125,1484038.375,932461.9375,660483.375,530487,476624.28125,1080336.25,541135.0625,430070.0625,1598084.5,1295489.125,1524864.75,800900.875,858096.6875,1240036.25,823711.875,462450.6875,1336291,1128587.875,1079624.5,880237.8125,467147.78125,1514970.375,303,"bp",0.840139919461749,1,1598084.5,"p1494",1,"164:100"]
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[685.56646695847,219.456568400065,836706.4375,540600.5,744474.9375,408518.125,799939.0625,577006.875,956348.3125,711057.5625,713811,559479.25,547930.6875,334710.59375,735305.0625,489668.6875,771207.625,1097877.375,813329.125,807311.625,314723.84375,388260.03125,506580.4375,467071.875,437939.78125,441437.09375,1045688.8125,1083161,971717.625,1282183.5,1000886.25,1048620.125,304,"natural alkane chains",0.974258888379039,null,1282183.5,"p1496",0.9130655424905796]
[741.629212474934,212.182599894205,452766.09375,454665.09375,387431.96875,230911.03125,356039.125,300181.96875,386956.28125,317196.4375,448181.71875,314722.6875,227449.5625,235641.59375,435381.5,190334.640625,368383.1875,553597.25,534170.375,382531.03125,275268.375,231761.671875,254337.28125,234043.6875,194345.3125,93357.234375,486764.65625,616784.875,374108.6875,502123.65625,648774.5625,563760.3125,304,"natural alkane chains",0.941700434348401,null,648774.5625,"p1497",0.9128881095030159]
[714.600922124367,216.121533203125,530397.75,335653.875,388720.34375,206706.296875,439273.53125,305252.0625,462344.53125,397563.625,449454.71875,279622.8125,258737.96875,270674,432606.15625,271512.28125,351276.65625,562013.75,521506.625,316292.65625,186190.765625,329033.90625,231588,310199.71875,212912.765625,211789.375,530881.25,630999.875,517609.1875,582412.5,617034.5625,541065.8125,304,"bp|C13 isotope #1",0.955070720273692,null,630999.875,"p1498",0.9445891919024194]
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[159.125938713298,277.798001098632,44234.09375,33228.390625,54881.859375,54295.75,50606.390625,48826.24609375,189408.25,130784.0078125,177595.5,79905.484375,165050.1875,105028.28125,150235.71875,266716.40625,135822.71875,143116.5625,136567.65625,141847.375,139829.953125,225415.15625,147509.734375,221948.140625,174283.140625,227007.546875,34394.03125,37900.81640625,52656.546875,21309.548828125,31563.1875,31172.57421875,320,"potential bp",0.888791211568815,null,266716.40625,"p1531",0.8423876305038319]
[138.010627053861,1355.07233479817,656090.125,1345829,913504.5,965419.25,1412868.5,1231345.125,1450764,853921.625,869374.5625,1068935.125,1049669.375,883199.875,1226851.75,770493.8125,1008662.3125,705425.8125,545218.375,586489.625,1141786.75,1158527.125,980816.625,528208,929749.6875,722453.875,1446265.625,1046659.8125,1497730.875,1328330.875,570315.9375,718456.0625,321,"bp",0.985739582924503,1,1497730.875,"p1532",1,"138:100"]
[145.052790055267,344.373709360758,0,11870.916015625,0,104449.921875,117239.4296875,101439.1875,1354787.375,1377274.875,1249214.5,1282880.25,1488135.25,1230505,1034137.1875,1223075.75,1162983.625,1367704,914366.125,979425.6875,965196.625,961409.125,1021289.9375,1008107.0625,1051400.875,1074694.25,0,0,0,8167.60205078125,9059.4189453125,0,322,"bp",0.991746323521168,1,1488135.25,"p1533",1,"145:100"]
[361.7515342488,248.320057339138,0,0,0,0,0,0,0,0,0,741392.375,1462166.625,904792.375,523408.8125,539005,579182.5625,1049933.625,488701.25,521093,550155.8125,750680.1875,643215.375,593078.625,567029.75,712753.0625,696048.25,587731.25,1270821.25,0,0,0,323,"bp",0.965352236218129,1,1462166.625,"p1534",1,"362:100_241:55_277:47_114:31"]
[241.167777400842,245.50471333095,161546.578125,0,76369.4296875,80535.875,77790.703125,77906.21875,141142.90625,229199.78125,76843.40625,467831.21875,798868.125,734779,378258.03125,404698.90625,361059.90625,544860.5625,294536.375,339317.5,397755.46875,467223.71875,403933.125,536543.0625,483633.0625,476943.75,578256,433903,777764.5625,30008.822265625,0,27687.90234375,323,"fragment?",0.913370739140569,null,798868.125,"p1535",0.9559473500167243]
[277.178244487858,250.748665703667,0,0,0,0,0,0,0,0,0,416214.53125,541844.3125,340113.5,222687.25,213001.5,378080.71875,683716.5625,254610.453125,185331.015625,350123.15625,332698.21875,338835.8125,340777.125,373505.6875,358478.28125,459719.90625,258076.84375,524190.875,0,0,0,323,"fragment?",0.854318469116042,null,683716.5625,"p1536",0.9453701789890525]
[114.068089945254,252.80986735026,168792.5,149418.4375,133357.4375,150448.703125,142437.953125,113207.1796875,191335.03125,255736.3125,85653.8515625,282767.46875,340760.125,389652.96875,272643.96875,176734.078125,376267.46875,325986.6875,301597.40625,401533.34375,322992.6875,300682.6875,381115.28125,320948.625,449700.90625,391974.03125,380556.53125,302925.71875,373596.0625,104013.1953125,54133.9296875,85172.890625,323,"fragment?",0.927235963317023,null,449700.90625,"p1537",0.7821189783694962]
[73.0891572031996,658.678503417968,237985.890625,268998.0625,221455.40625,224009.0625,275519.59375,272971.46875,266254.6875,244641.03125,252843.53125,250269.109375,615680.6875,1456010.625,246037.890625,230088.453125,231851.296875,190469.53125,253456.5625,230520.34375,309252.625,226369.65625,202062.609375,246349.15625,227275.546875,225526,727044.125,872264.25,1013329.1875,208866.25,216373.78125,232277.578125,324,"bp",0.953691598190899,1,1456010.625,"p1538",1,"73:100_263:27_113:22_265:12"]
[262.970126009566,656.458197021484,0,0,0,0,0,0,0,0,0,196072.0625,122042.671875,183601.515625,0,0,0,0,0,0,0,16902.720703125,21851.142578125,0,19840.419921875,35831.14453125,258561.1875,387867.8125,194825.375,0,0,0,324,"potential bp",0.956398347494224,null,387867.8125,"p1539",0.7569075105668933]
[113.120503167652,658.821606445312,0,0,0,0,0,0,0,0,0,0,126139.1640625,299362.875,0,0,0,0,0,0,0,0,0,0,0,0,125437.5859375,317536.125,257457.03125,0,0,0,324,"acetone condisation after dehydration",0.824780455608922,null,317536.125,"p1540",0.9519037177815397]
[264.967378759788,664.072163899739,0,0,0,0,0,0,0,0,0,72640.21875,47288.75390625,80249.2890625,0,0,0,0,0,0,0,0,0,0,0,0,127455.171875,177508.625,101072.7109375,0,0,0,324,"potential bp",0.835468853854954,null,177508.625,"p1541",0.7773449508481053]
[73.0891572676033,694.008239746093,237985.890625,263955.46875,236388.578125,249830.53125,275519.59375,271887.3125,266254.6875,244641.03125,322344.15625,676762.4375,615680.6875,1456010.625,256202.6875,245705.671875,289213.6875,195210.4375,233714.265625,262554.125,309252.625,257643.09375,233159.15625,246349.15625,227275.546875,216329.984375,727044.125,872264.25,650105.375,209030.171875,216373.78125,232277.578125,325,"bp",0.922345737909736,1,1456010.625,"p1542",1,"73:100"]
[199.03478669262,777.118859863281,1311978.625,699466.1875,622755.6875,615611.6875,805969.625,550320.8125,895466.5,1170400,1004123.625,884938.4375,487210.25,568223.5,383853.53125,1329729.25,441216.125,467403.375,1195154.125,1446207.375,861523.6875,571493.5625,764734.75,1181300.625,792675.125,404438.90625,761914.75,904975,685872.0625,952506.25,439812.46875,1431981,326,"bp",0.959651247204842,1,1446207.375,"p1543",1.0000000000000002,"199:100"]
[154.099418273098,273.812535095214,745878.375,539871.875,746496.875,750865.125,1434561,934462.875,853244.5625,768622.1875,811355.4375,503632.71875,443028.65625,379559.125,483743.9375,635962.125,633148.875,482436.625,409171.375,458366.75,824979.875,1104270.875,788172,1417466.75,899073.9375,850434.5625,550629.5625,553315.6875,540849.5625,295724.46875,250928.40625,225013.453125,327,"bp",0.977637756201826,1,1434561,"p1544",1.0000000000000002,"154:100_135:98_164:27"]
[135.097723536603,274.575268554687,623832.875,366712.15625,506622.21875,1213035.875,1313995.25,833575.1875,854871.75,701521.4375,967359.6875,473533.84375,417836.5,463781.84375,902152.125,773906.875,640167.4375,674347.3125,568366.8125,601045.25,1197134.5,1411631.75,1125988.25,1268953.125,1213227.125,1412763.625,224705.875,273670.5,217546.25,103574.2109375,48226.734375,99041.546875,327,"fragment?",0.97797505608783,null,1412763.625,"p1545",0.8075787132333129]
[164.083799391547,268.849767557779,200560.21875,204223.859375,257908.75,259563.03125,323844.375,217201.375,343484.75,223716.78125,289688.28125,194940.484375,176870.34375,115755.515625,178525.171875,203297.765625,214704.15625,225566.46875,191370.5625,200712.6875,250728.328125,391905.5,253699.875,391232.9375,284259.375,285662.8125,220499.453125,153500.625,229392.828125,73099.640625,92253.546875,60244.2109375,327,"potential bp",0.857942148067005,null,391905.5,"p1546",0.8768231117366484]
[229.240589318486,432.966130574544,360538.5,157138.15625,417449.25,117202.0625,167571.140625,259059.25,159878.015625,254458.40625,184468.4375,308068.53125,338139.5625,793895.375,181984.546875,272627.3125,178430.09375,181414.703125,1430474.875,1090534.875,946706.1875,464550.59375,650191.6875,1328117.875,829272.6875,746704.6875,379615.78125,757945.125,436579.5,162465.640625,84899.5625,92895.4140625,328,"bp",0.931355435761374,1,1430474.875,"p1547",0.9999999999999999,"229:100"]
[398.914996093587,555.115995279947,0,0,0,0,0,0,0,0,0,685405.6875,411633.65625,463576.65625,0,0,0,455008.25,922504.1875,1260468.5,1085410.5,784914.875,1000407.25,1421950.25,941213.375,572671.5,802344.625,918884.0625,527678.875,0,0,0,329,"bp",0.967520028984168,1,1421950.25,"p1548",1.0000000000000002,"399:100_397:99_516:85_514:66_518:55_325:54_280:54_322:48_594:41_401:39_282:36_477:33_324:31_356:29_358:29_298:26_400:14"]
[396.918001575562,553.995666503906,0,0,0,0,0,0,0,0,0,590784.875,340476.625,472449.03125,0,0,0,384675.375,929961.8125,1203110.5,990474,720018.0625,864318.1875,1402689,899242,564968.625,639373.625,805190.25,511734,0,0,0,329,"halogen (F) exchange (hydroxy)",0.962634074128617,null,1402689,"p1549",0.9963700255443951]
[515.898251682493,550.469193522135,0,0,0,0,0,0,0,0,0,692947.75,399350.125,462293.6875,0,0,0,339166.78125,822968.5625,1142461.125,771071.5,622232.3125,738887.125,1203024.25,743115.3125,493544.875,722296.3125,862793.1875,596458.5625,0,0,0,329,"potential bp|S34 isotope #1",0.957251357808138,null,1203024.25,"p1550",0.9893136981725464]
[513.901021910459,549.815934244791,0,0,0,0,0,0,0,0,0,482986.8125,265134.8125,346825.21875,0,0,0,279934.4375,649241.5625,753514.8125,625821.0625,522320.96875,564961.25,936363.8125,572363.5,371147.78125,542798.4375,537169.3125,448307.8125,0,0,0,329,"potential bp",0.940641928227776,null,936363.8125,"p1551",0.9924313644840708]
[517.895341716618,550.066064453125,0,0,0,0,0,0,0,0,0,365437.09375,288364,262629.84375,0,0,0,178243.984375,477321.5,600807.0625,439360.03125,319735.75,439346.90625,786935,437621.875,302307.25,469199.59375,453891.8125,326172.375,0,0,0,329,"potential bp|S34 isotope #1",0.925562125349628,null,786935,"p1552",0.98499877356987]
[324.9559817432,551.931331380208,0,0,0,0,0,0,0,0,0,329387.53125,184462.953125,226458.9375,0,0,0,275520.6875,545697.3125,699151.25,631200.0625,411010.65625,543354.0625,774800.5,519390.03125,307574.8125,386193.6875,363177.65625,274063.96875,0,0,0,329,"fragment?",0.96433339556095,null,774800.5,"p1553",0.9921596023341943]
[279.934998616819,555.745796712239,0,0,0,0,0,0,0,0,0,311836.25,159802.734375,214260.46875,0,0,0,204197.890625,495822.03125,774373.0625,513281.15625,313908.46875,491685.1875,709871.8125,428649.6875,274451.21875,303961.03125,347295.4375,252545.125,0,0,0,329,"fragment?",0.958824448400653,null,774373.0625,"p1554",0.9830640392680021]
[321.963157594808,549.800459798177,0,0,0,0,0,0,0,0,0,232041.515625,132088.375,160455.078125,0,0,0,200698.875,443662.3125,514755.6875,498465.15625,318297.8125,396567.90625,679029.5,405149.09375,227325.875,262340.3125,297213.59375,189043.6875,0,0,0,329,"fragment?",0.94783391784874,null,679029.5,"p1555",0.986009993737257]
[593.851380047737,550.436798095703,0,0,0,0,0,0,0,0,0,409021.28125,219209.390625,255110.734375,0,0,0,166898.421875,413658.375,521386.5,388894.21875,262301.25,397360.90625,581241.875,372948,244648.40625,463550.84375,465901.625,356243.0625,0,0,0,329,"potential bp",0.926965799572104,null,581241.875,"p1556",0.9715594934434771]
[400.911819492756,552.477661132812,0,0,0,0,0,0,0,0,0,271143.875,162386.90625,196258.234375,0,0,0,183756.203125,318066.40625,556378.125,414809.28125,280310.84375,372769.46875,527689.3125,349531.6875,259163.515625,275550.625,352079.1875,244822.53125,0,0,0,329,"potential bp|N15 isotope #1",0.936760055675394,null,556378.125,"p1557",0.9934276167676317]
[281.932190413143,552.479659016927,0,0,0,0,0,0,0,0,0,289046.84375,143655.546875,156504.9375,0,0,0,130513.2578125,322237.46875,400737.1875,387176.25,273193.625,407111.3125,518595.75,353968.3125,218562.046875,255101.203125,262803.25,177381.28125,0,0,0,329,"fragment?|S34 isotope #1",0.940831634489325,null,518595.75,"p1558",0.991302039789621]
[476.868492979701,549.322265625,0,0,0,0,0,0,0,0,0,331571.5,173522.109375,188143.953125,0,0,0,136453.734375,303915.53125,449894.28125,327439.34375,220292.46875,309744.5,470589.15625,344250.96875,177324.890625,293375,370484.71875,238146.09375,0,0,0,329,"potential bp",0.914637031900059,null,470589.15625,"p1559",0.9836917676132806]
[323.960301569267,551.728198242187,0,0,0,0,0,0,0,0,0,190592.53125,99290.859375,116103.53125,0,0,0,127641.25,261142.6875,368515.53125,243167.96875,193745.1875,278260.34375,434878.46875,273781.65625,143357.46875,174247.09375,223954.546875,138665.59375,0,0,0,329,"fragment?|S34 isotope #1",0.917515004231472,null,434878.46875,"p1560",0.9901727514169333]
[355.89127557375,549.94600423177,0,0,0,0,0,0,0,0,0,210906.390625,102531.3359375,139671.453125,0,0,0,102293.2890625,277817.4375,415025.65625,279573.3125,173080.140625,255928.390625,415528.65625,272194.96875,133359.421875,218075.25,253903.859375,166695.109375,0,0,0,329,"fragment?",0.918103268406217,null,415528.65625,"p1561",0.9902404653247348]
[357.888312952484,549.713264973958,0,0,0,0,0,0,0,0,0,259089.359375,170229.75,200847.890625,0,0,0,135749.484375,329905.46875,361346.5,295771.21875,208065.3125,267930.75,407218.125,285124.125,173875.1875,221622.78125,292151.78125,168742.640625,0,0,0,329,"fragment?|S34 isotope #1",0.893024084533674,null,407218.125,"p1562",0.9863235309545344]
[297.945827776291,553.081262207031,0,0,0,0,0,0,0,0,0,190267.171875,80284.359375,96292.5546875,0,0,0,114493.2109375,243873.0625,325292.75,233235.921875,191644.46875,230782.25,367837.8125,212217.640625,121764.5625,166148.953125,218710.53125,117451.953125,0,0,0,329,"fragment?",0.932343235853536,null,367837.8125,"p1563",0.9934008545378222]
[399.916267366245,550.979465738932,0,0,0,0,0,0,0,0,0,138319.1875,43408.08984375,37018.8984375,0,0,0,56968.55859375,127936.4296875,184756.625,129151.234375,114536.203125,110818.59375,193585.578125,147087.1875,78666.7890625,125718.21875,153708.625,79039.6484375,0,0,0,329,"potential bp",0.880935678782373,null,193585.578125,"p1564",0.9791679649110756]
[429.381866021336,421.470364657315,0,0,0,22117.1640625,0,0,0,0,0,1389927,1097784.375,983121.125,900498.1875,1417755.5,1003453.625,1198620.375,1370868,984986.75,1345748.625,1147869.625,790450.25,1202306,926953.25,916165.6875,772219.5,1328100.25,585307.625,278980.71875,175598.828125,180845.609375,330,"bp",0.926282592519824,1,1417755.5,"p1565",1,"429:100_427:65_430:27_400:23_428:19_415:18"]
[427.366167995408,421.469236828031,0,0,0,0,0,0,0,0,0,668958.6875,651372.125,842806.3125,721183.75,890466.3125,657170.375,658519.375,816438.125,625783,883693.6875,639733.125,542101.8125,658809,574293.25,639137.125,458836.5625,923255.0625,362144.15625,173829.421875,73181.453125,76067.3828125,330,"double bond",0.940946164387747,null,923255.0625,"p1566",0.976041570211821]
[430.385223792784,421.068598937988,0,0,0,0,0,0,0,0,0,361021.28125,240758.671875,333334.71875,246902.5,353698.8125,240661.796875,351400.03125,265800.03125,245277.875,278740.65625,290941.5625,279842.53125,187131.078125,282285.40625,286797.59375,246515,378959.5,133317.109375,86041.8046875,49785.73828125,0,330,"428.37+H2",0.8982014272901,null,378959.5,"p1567",0.9528731798694249]
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[428.369570921936,421.129649353027,0,0,0,0,0,0,0,0,0,129823.359375,254976.484375,244099.25,185604.53125,259353.1875,238807.140625,210360.234375,226258.25,163850.15625,216108.453125,171307.296875,104176.890625,232211.703125,177025.703125,161089.03125,150677.734375,266280.78125,116186.2265625,71443.1328125,33540.6875,0,330,"430.39-H2",0.825212839713717,null,266280.78125,"p1569",0.9431735077929303]
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[142.078320477556,290.77686360677,1063162.875,475118.28125,855540,428104.78125,427227.1875,984684.9375,588803.5625,573523.4375,525326.0625,835122.875,748200.6875,623282.125,639192.875,697320.75,910594.5625,753124.9375,681148,598440,976764.75,978940.625,846119.4375,972018.8125,1047289.0625,857586.1875,402175.625,1155432.875,776439.0625,368950.09375,266586.21875,149357.75,368,"bp",0.987399646485628,1,1155432.875,"p1640",1,"142:100_158:87_176:44_158:44_195:25"]
[158.109626416557,289.636764526367,902806.875,405717.34375,684193.0625,386604.9375,341249.5625,877655.875,568237.125,542095.8125,517325.78125,771285.625,637671.0625,565508.8125,586186,523008.25,799266.375,598597.3125,626268.625,545943.9375,659762.5625,973613.9375,898048.125,883164,1009887.875,885297.5625,547559.375,784914.5,623209.875,299034.46875,182262.3125,110321.984375,368,"potential bp",0.984706129117087,null,1009887.875,"p1641",0.9222422763505691]
[176.083774384266,293.392966715494,372641.28125,106910.0546875,509955.125,174483.875,172991.796875,497563.875,214958.9375,207717.28125,271582.4375,504825.6875,343795.65625,140838.59375,321472.65625,304403,324460.40625,288012.1875,353902.03125,344688.75,389012.96875,464447.53125,435532.5625,445313.34375,452571.6875,374329.34375,235731.65625,414150.125,403381.53125,124418.1328125,50799.66796875,102664.2109375,368,"potential bp",0.976079907856426,null,509955.125,"p1642",0.8585419582972901]
[158.073272465898,288.148432413737,441772.59375,171474.234375,441693.1875,163464.453125,177288.03125,383617.8125,221264.90625,340657.75,254618.40625,458783.0625,350074,264049.0625,304275.78125,260771.578125,327221.4375,262288.09375,413918.90625,256404.921875,399528.09375,440969.15625,468991.125,503642,483628.09375,494690.9375,173210.328125,276381.59375,306870,139671.21875,75099.8203125,86695.796875,368,"oxidation/reduction",0.956848663704033,null,503642,"p1643",0.8332120418891578]
[195.126108654057,284.809931437174,176816.546875,111521.21875,161946.15625,80718.5078125,106327.8046875,224989.109375,207672.890625,148869.859375,200890.984375,263625.4375,171622.9375,189895.109375,134490.265625,134406.234375,187038.6875,175457.59375,127174.3984375,112738.0078125,247168.140625,275752.40625,196791.046875,285957.5625,245112.984375,223177.421875,121335.1484375,282475.96875,203049.5625,97076.015625,61706.17578125,50495.7109375,368,"potential bp",0.938489590603114,null,285957.5625,"p1644",0.8527333803966991]
[146.094316007791,247.734600219726,120015.7421875,0,81505.90625,103688.1953125,78066.7734375,55160.29296875,233998.46875,220953,146465.21875,95052.0625,178695.734375,136293.046875,131324.21875,187448.078125,260237.78125,89916.6953125,87422.6796875,1132979.25,260280.96875,360635.21875,368900.875,335145.1875,373050.75,348761.8125,0,31412.91796875,0,0,0,29457.673828125,369,"bp",0.8980817189059,1,1132979.25,"p1645",0.9999999999999998,"146:100"]
[139.027005481038,713.758357456752,0,0,0,0,0,0,0,0,0,389612.25,1097722.875,1128250.75,72372.140625,146303.078125,118027.8125,429587.21875,156340.859375,115811.75,276555.21875,350241.46875,0,205734.765625,409680.25,311460.3125,0,0,0,0,0,0,370,"bp",0.8130145145581,1,1128250.75,"p1646",1,"139:100"]
[684.427772083399,233.071200052897,966249.0625,602808.625,1110887.75,380582.6875,388779.84375,534962.5,287465.5,378718.40625,375907.75,267530,356850.21875,466196.09375,862981.4375,532959.3125,681899.1875,620381.8125,904823.625,433363.53125,266088.5,378515.125,329450.46875,499728.15625,432408.90625,379369.0625,109705.015625,85613.9140625,287532.5,459231.75,864693.5,240428.046875,371,"bp",0.962898458557293,1,1110887.75,"p1647",1,"684:100_685:50"]
[685.431139975154,236.093214307512,395265.9375,231778.859375,559313.75,193118.53125,144168.59375,384584.8125,184193.046875,173226.828125,103219.046875,68414.1171875,205587.78125,236528.59375,381763.4375,282522.4375,409330.15625,260766.71875,373322.40625,247960.265625,172770.1875,139386.890625,106986.9296875,189182.40625,199128.453125,206095.984375,0,0,146935.0625,244854.296875,375915.78125,122151.1484375,371,"bp|C13 isotope #1",0.821698528965782,null,559313.75,"p1648",0.9228245158906138]
[351.946068461781,656.471431187221,0,0,0,0,0,0,0,0,0,741926.0625,374292.875,517500.78125,0,0,0,21881.109375,24580.8515625,0,68303.390625,66442.2890625,65695.9296875,102805.359375,81127.3828125,64298.375,881875,1097690.625,686892.9375,0,0,0,372,"bp",0.970064169829486,1,1097690.625,"p1649",0.9999999999999998,"352:100_429:73_264:68_431:64_351:56_306:49_388:42_303:42_390:40_244:30_308:29_387:29_385:28_353:28_305:25_430:24_354:22_433:21_432:19_344:18_246:15_165:14_326:13_203:10_392:10"]
[428.931377847686,658.847005208333,0,0,0,0,0,0,0,0,0,562392.6875,268708.3125,343415.46875,0,0,0,0,0,0,0,0,0,0,0,0,580375.6875,805611.125,490338.625,0,0,0,372,"potential bp",0.964000348777637,null,805611.125,"p1650",0.9936523698587044]
[263.966494549965,655.736459585336,0,0,0,0,0,0,0,0,0,489186.78125,252750.515625,309117.21875,0,0,0,17164.248046875,0,0,51519.71484375,40852.01171875,52544.86328125,80596.6640625,42778.609375,43882.546875,594150.5625,746434.375,452778.375,0,0,0,372,"fragment?",0.970547100222249,null,746434.375,"p1651",0.9990534926939282]
[430.928457557055,659.281504313151,0,0,0,0,0,0,0,0,0,457381.46875,233424.46875,318990.46875,0,0,0,0,0,0,0,0,0,0,0,0,499687.4375,698559.625,433871.8125,0,0,0,372,"potential bp|N15 isotope #1",0.963891986626171,null,698559.625,"p1652",0.9940063714350693]
[350.950064753143,656.661771334134,0,0,0,0,0,0,0,0,0,415516.71875,187754.046875,269186.8125,0,0,0,12481.0234375,0,0,35539.6640625,23916.974609375,26637.060546875,85763.328125,30310.328125,38277.01953125,428616.65625,617041,361422.5625,0,0,0,372,"fragment?",0.960709975553596,null,617041,"p1653",0.9968775018437767]
[305.959123651215,655.811004638671,0,0,0,0,0,0,0,0,0,422657.3125,202160.640625,242655.375,0,0,0,0,0,0,62643.16015625,49404.09375,27934.0546875,38465.74609375,26360.060546875,49632.73046875,524922.9375,539408.4375,359285.3125,0,0,0,372,"fragment?",0.960381135838466,null,539408.4375,"p1654",0.9941257233042722]
[387.904703593163,658.656168619791,0,0,0,0,0,0,0,0,0,311260.90625,161106.46875,192498.203125,0,0,0,0,0,0,0,0,0,0,0,0,407990.84375,456740.4375,277037.53125,0,0,0,372,"potential bp",0.948208330382343,null,456740.4375,"p1655",0.9932176983231279]
[302.995848724196,658.626098632812,0,0,0,0,0,0,0,0,0,336381.875,177965.828125,216482.125,0,0,0,0,0,0,0,21536.146484375,56159.3359375,32395.572265625,29893.724609375,21593.28125,328587.8125,456317.25,329780.75,0,0,0,372,"fragment?",0.939256374169333,null,456317.25,"p1656",0.9933113825928795]
[389.901712618508,659.285817464192,0,0,0,0,0,0,0,0,0,281449.4375,131900.578125,174693.734375,0,0,0,0,0,0,0,0,0,0,0,0,395230.375,442361.4375,290447.4375,0,0,0,372,"potential bp|S34 isotope #1",0.940775464666172,null,442361.4375,"p1657",0.9918413658664429]
[243.971295136683,656.983678181966,0,0,0,0,0,0,0,0,0,249241.984375,262997.5,327167.75,0,0,0,17560.974609375,0,0,25606.39453125,66238.390625,65617.7734375,0,57240.94921875,84383.75,307423.46875,209291.609375,248802.546875,0,0,0,372,"fragment?",0.965503265938394,null,327167.75,"p1658",0.8835767711769976]
[307.956445009976,660.490493774414,0,0,0,0,0,0,0,0,0,202483.578125,125470.1640625,152128.34375,0,0,0,0,0,0,0,0,0,28189.162109375,0,12616.1376953125,283520.03125,322692,196735.46875,0,0,0,372,"fragment?|S34 isotope #1",0.948176284359411,null,322692,"p1659",0.994729042726989]
[386.938562063277,658.248992919921,0,0,0,0,0,0,0,0,0,177545.0625,126360.8046875,138628.765625,0,0,0,0,0,0,0,0,0,0,0,0,249881.140625,320800.59375,157633.28125,0,0,0,372,"potential bp|S34 isotope #1",0.902770918665276,null,320800.59375,"p1660",0.9890202931894861]
[384.941492049891,658.869160970052,0,0,0,0,0,0,0,0,0,236907.40625,119510.1796875,151228.296875,0,0,0,0,0,0,0,0,0,0,0,0,245918.046875,311366.6875,224727.171875,0,0,0,372,"potential bp",0.923795642214039,null,311366.6875,"p1661",0.9922998399765867]
[352.947308736741,660.183428083147,0,0,0,0,0,0,0,0,0,180446.796875,97732.78125,134660.71875,0,0,0,0,0,0,0,0,0,0,0,19528.4140625,237017.703125,309072.59375,163713.84375,0,0,0,372,"fragment?|S34 isotope #1",0.945557287877159,null,309072.59375,"p1662",0.9933491636190499]
[304.993137705448,661.955139160156,0,0,0,0,0,0,0,0,0,159809.890625,113609.7265625,144640.546875,0,0,0,0,0,0,0,0,0,0,0,12739.8447265625,230137.765625,279766.25,179846.046875,0,0,0,372,"fragment?|S34 isotope #1",0.939661198257573,null,279766.25,"p1663",0.9913968541257956]
[429.932553244414,658.23750813802,0,0,0,0,0,0,0,0,0,150207.03125,84739.78125,100537.796875,0,0,0,0,0,0,0,0,0,0,0,0,196372.421875,258606.421875,184268.09375,0,0,0,372,"potential bp",0.879101022802974,null,258606.421875,"p1664",0.9902573037961772]
[353.943284119075,662.313999720982,0,0,0,0,0,0,0,0,0,128138.4765625,77744.3203125,91122.09375,0,0,0,0,0,0,0,0,0,0,0,15035.55859375,180078.9375,236030.140625,117008.9453125,0,0,0,372,"halogen (F) exchange (hydroxy)",0.92520124287763,null,236030.140625,"p1665",0.9902786247647766]
[432.92569203888,658.452829996744,0,0,0,0,0,0,0,0,0,189310.875,70651.1484375,119367.640625,0,0,0,0,0,0,0,0,0,0,0,0,141889.90625,233104.171875,117471.265625,0,0,0,372,"potential bp",0.903218874149404,null,233104.171875,"p1666",0.9794041931980089]
[431.929904101739,658.662506103515,0,0,0,0,0,0,0,0,0,153156.046875,68381.2421875,102607.609375,0,0,0,0,0,0,0,0,0,0,0,0,170242.1875,205219.15625,125289.46875,0,0,0,372,"potential bp|S34 isotope #1",0.926039563050656,null,205219.15625,"p1667",0.9941124447312438]
[343.914928362284,658.449666341145,0,0,0,0,0,0,0,0,0,147814.890625,68448.796875,71316.9453125,0,0,0,0,0,0,0,0,0,0,0,0,156533.515625,198315.015625,129988.1640625,0,0,0,372,"fragment?",0.883679347288603,null,198315.015625,"p1668",0.9914927568110993]
[245.96850191618,659.502258300781,0,0,0,0,0,0,0,0,0,118082.4296875,126407.8046875,137235.046875,0,0,0,0,0,0,0,0,0,0,23162.498046875,40363.10546875,161290.328125,151221.921875,161139.65625,0,0,0,372,"fragment?",0.853083519647374,null,161290.328125,"p1669",0.942848047117033]
[164.949236291985,658.65732828776,0,0,0,0,0,0,0,0,0,137658.78125,106106.1015625,92588.046875,0,0,0,0,0,0,0,0,0,0,0,0,128257.6328125,158873.40625,120731.9375,0,0,0,372,"fragment?",0.947813488317975,null,158873.40625,"p1670",0.9735528989990362]
[325.917079526379,659.910837809244,0,0,0,0,0,0,0,0,0,124110.890625,109364.640625,116922.90625,0,0,0,0,0,0,0,0,0,0,0,0,139570.40625,125662.8515625,127998.9453125,0,0,0,372,"fragment?",0.938854344440569,null,139570.40625,"p1671",0.9491939141152619]
[202.944963066619,661.275277273995,0,0,0,0,0,0,0,0,0,88253.53125,68187.7578125,104819.7421875,0,0,0,0,0,0,0,0,0,0,0,14470.7373046875,111716.5703125,80534.5390625,91536.734375,0,0,0,372,"fragment?",0.852662825100008,null,111716.5703125,"p1672",0.9295654779105191]
[391.899188032177,658.868499755859,0,0,0,0,0,0,0,0,0,85481.828125,38997.17578125,57656.578125,0,0,0,0,0,0,0,0,0,0,0,0,100279.1953125,108409.21875,92007.234375,0,0,0,372,"2M+K|S34 isotope #1",0.849585040524431,null,108409.21875,"p1673",0.9883131925902888]
[102.123813113831,625.739835611979,766466.75,781045.6875,668807.3125,737148.375,692600.75,802165.0625,843882.4375,771536.5,839080.9375,797827.5,689258.625,603230.375,758389.875,896015.125,604554.0625,749689.6875,783786.75,758744.75,819554.0625,781773.75,1096357.5,946229.125,745835.6875,805421.5,687137.9375,711512.3125,607533.375,918897.375,615580.8125,972550.875,373,"bp",0.953232144228124,1,1096357.5,"p1674",1,"102:100_102:100"]
[102.123812311999,624.491534423828,766466.75,781045.6875,463180.625,737148.375,692600.75,802165.0625,843882.4375,771536.5,839080.9375,797827.5,689258.625,603230.375,758389.875,896015.125,604554.0625,749689.6875,783786.75,758744.75,819554.0625,781773.75,1096357.5,946229.125,745835.6875,805421.5,687137.9375,711512.3125,607533.375,918897.375,615580.8125,972550.875,373,"centroid artefact",0.964599921647052,null,1096357.5,"p1675",0.955747207917552]
[99.0169787166536,1384.81966145833,858713.125,450059.1875,387122.59375,518225.625,466905.65625,335908.1875,618503.3125,531832.6875,1072887,455224.96875,258908,284546.71875,464601.15625,619556.125,202613.015625,337298.5625,796206.875,666319.75,628650.0625,315890.5625,433556.53125,697725.125,449926.65625,372572.1875,600253.75,676838.1875,513105.46875,623868.3125,295247.34375,886257.0625,374,"bp",0.973608863973699,1,1072887,"p1676",1.0000000000000002,"99:100_150:42_157:38"]
[150.02805587424,1387.5063313802,303593.9375,212713.4375,153510.53125,291765.53125,220706.9375,163648.546875,230686.390625,243879.953125,448381.1875,180377.328125,90884.2578125,111639.3125,195971.5625,283944.96875,85796.5703125,120920.96875,396821.46875,312053.96875,267852.28125,100783.3203125,141269.8125,319840.03125,209736.515625,115306.6328125,222828.5625,220508.171875,147926.09375,190892.859375,94289.390625,347922.53125,374,"potential bp",0.956895207456439,null,448381.1875,"p1677",0.922391339258413]
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[174.125712167804,254.173963875606,83914.375,57623.96484375,97133.1484375,81302.6640625,141772.875,75225.6953125,713532.625,908995.9375,562110.6875,393362.84375,449535.96875,543565.9375,504226.5,480663.03125,592650.1875,544844.25,453813.34375,361644.625,520377.90625,772454.0625,834565,656151.125,631081.5625,699823.875,51624.32421875,119156.578125,55940.36328125,15917.9931640625,33549.89453125,0,406,"bp",0.95096148236223,1,908995.9375,"p1737",1.0000000000000002,"174:100_188:62_176:46_100:45_180:26"]
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[708.83703552621,549.537396240234,0,0,0,0,0,0,0,0,0,574447.4375,339353.625,405221.25,0,0,0,212948.203125,556265.75,711213.5625,569976.5,357086.625,573445.875,839303.4375,504691.84375,371111.90625,564293.8125,629480,455219.125,0,0,0,408,"potential bp|N15 isotope #2",0.943992978517895,null,839303.4375,"p1745",0.9889673291245701]
[591.854544805208,548.601599121093,0,0,0,0,0,0,0,0,0,581109,260972.5,308357.21875,0,0,0,249939.09375,547066.0625,712965.9375,571823.4375,442664.5625,545012.75,800990.25,461801.8125,333380.3125,526243,606034.1875,407028.125,0,0,0,408,"potential bp|S34 isotope #1",0.947289749057461,null,800990.25,"p1746",0.9898507663666557]
[710.834190540046,548.264805094401,0,0,0,0,0,0,0,0,0,446277.8125,258773.96875,324603.875,0,0,0,241461.84375,480444.15625,653398.8125,502761.34375,310109.40625,498492.625,764930.625,441436.96875,282915.5625,523508.59375,616699.8125,431388.96875,0,0,0,408,"potential bp|S34 isotope #2",0.932466671638036,null,764930.625,"p1747",0.9909655232216693]
[472.874126292064,547.260729980468,0,0,0,0,0,0,0,0,0,368286.1875,220935.625,231568.328125,0,0,0,162250.40625,469195.25,643266.125,442557.96875,285312.0625,412412.90625,682114.0625,458858.125,246857.21875,404090.96875,452622.875,282823.78125,0,0,0,408,"halogen (F) exchange (hydroxy)",0.93223115786349,null,682114.0625,"p1748",0.9972661949691894]
[589.857408811657,546.184602864583,0,0,0,0,0,0,0,0,0,279217,194240.890625,201078.578125,0,0,0,178564.296875,368048.28125,393861.34375,368482.0625,201141.875,341732.96875,499858.96875,214445.953125,212494.28125,315649.46875,368660.90625,230975.0625,0,0,0,408,"potential bp",0.904852496510591,null,499858.96875,"p1749",0.983299089117674]
[706.839757358682,543.153535970052,0,0,0,0,0,0,0,0,0,267157.65625,147900.046875,194405.21875,0,0,0,129931.4921875,269756.1875,338694.0625,295106.90625,197725.9375,259854.0625,430776.28125,244128.890625,159408.546875,283566.125,345737.15625,225520.53125,0,0,0,408,"potential bp",0.919063982471713,null,430776.28125,"p1750",0.9895231888190064]
[492.882042113887,546.420402018229,0,0,0,0,0,0,0,0,0,144490.859375,86090.5546875,88802.078125,0,0,0,64627.96875,163175.828125,234947.890625,191107.953125,111727.0546875,135576,245977.109375,137949.546875,83557.703125,148087.71875,203297.34375,109774.1640625,0,0,0,408,"plus h2o",0.819854036734748,null,245977.109375,"p1751",0.9899347837495951]
[283.929337150781,547.932727050781,0,0,0,0,0,0,0,0,0,78961.078125,32251.62109375,71482.859375,0,0,0,37752.0390625,96522.0234375,120177.484375,98390.9921875,51809.515625,110793.0859375,131796.484375,101559.9609375,63845.59765625,83156.9375,85801.0390625,34807.859375,0,0,0,408,"fragment?",0.914235331544521,null,131796.484375,"p1752",0.976845289426557]
[213.245715040697,434.977234903971,291925.34375,115553.859375,154510.265625,155233.109375,114114.4921875,135863.109375,164937.265625,260304.296875,131216.171875,486218.1875,512623.875,612869.125,126765.328125,896644.75,198677.3125,363481.875,535010.125,337477.8125,763242,562602.875,482312.8125,600861.6875,728010.6875,573856.875,307186.625,476318.5625,693363.125,76722.4609375,91056.640625,152000.34375,409,"bp",0.966901323077238,1,896644.75,"p1753",1.0000000000000002,"213:100"]
[99.0684049669953,301.420532226562,645472.75,360969.65625,336177.40625,747403.125,895463.0625,657994.1875,755936.9375,540707.6875,661905.5,543062.375,440621.40625,401420.09375,449644.28125,481985.71875,509023.15625,416722.3125,301018.4375,380245.03125,617337.9375,698816.9375,685143.25,729434.4375,604966.1875,554297.5625,179198.703125,221456.375,221882.28125,54608.50390625,34889.6796875,52250.3671875,410,"bp",0.976107942324109,1,895463.0625,"p1754",1,"99:100_129:40_129:17"]
[129.079039180247,306.564832560221,298352.84375,188126.1875,192902.859375,245630.4375,260671.609375,190073.484375,268320.71875,274966.375,208296.65625,205790.21875,195646.15625,204139.59375,196530.1875,221061.890625,273995.21875,182184.4375,175949.65625,177694.734375,306743.03125,354342.0625,304717.0625,331990.25,327087.5625,292837.1875,153608.359375,142588.5,136003.625,128518.6640625,106403.3203125,77254.0390625,410,"potential bp",0.84562682618585,null,354342.0625,"p1755",0.8319138371066928]
[129.057913566992,306.198234049479,128236.28125,73981.875,101566.953125,110404.5859375,156630,125873.953125,128720.7265625,121853.2890625,96520.78125,86758.09375,87937.078125,80254.4453125,94389.8828125,79642.8046875,106606.953125,116573.3671875,53061.6953125,62076.25,130693.9609375,120499.375,92794.1953125,112674.7421875,108414.5390625,108494.78125,32986.6171875,40796.1328125,52762.52734375,18892.794921875,16596.037109375,11955.4453125,410,"potential bp",0.897234232007994,null,156630,"p1756",0.9135883496137596]
[216.147420649289,291.042700195312,334808.375,205399.328125,282984.4375,116289.046875,92802.3359375,205554.671875,101451.9453125,149256.265625,187178.34375,401723.1875,440990.46875,580128.375,231290.53125,219046.59375,400709.40625,895105.0625,387723.8125,200888.234375,497362.84375,422682.8125,428084.0625,561630.25,347269.46875,428667.0625,165590.234375,175235.1875,130559.8671875,59610.6796875,49009.046875,31537.7109375,411,"bp",0.96074674484673,1,895105.0625,"p1757",1.0000000000000002,"216:100"]
[273.266616390965,1429.8600016276,560650.4375,512107.84375,461449.34375,834324.4375,516579.40625,532400.75,576203.125,505449.53125,832661.5625,818017.75,651911.25,664398.6875,638757.0625,506857.3125,632568.75,546286.5625,711856.875,717032.1875,580769.375,510522.625,853777.25,645448.0625,545146.375,644751.1875,657247.1875,883901.1875,700011.4375,531414.5,305141.6875,430155.25,412,"bp",0.985045471269712,1,883901.1875,"p1758",1,"273:100"]
[519.348069879176,208.556066894531,880706.0625,530542.75,779033.6875,422257.34375,242730.78125,702848.1875,295998.4375,252042.1875,590582.25,524681.625,410876.5625,450781.40625,506465.40625,454750.71875,727555.125,426719.75,666277,566364.0625,631122.1875,633745.1875,597480.5,612701.6875,540688.625,587954.75,183901.59375,367853.90625,255652.3125,389733.59375,152512.296875,165800.59375,413,"bp",0.966760974154152,1,880706.0625,"p1759",1,"519:100_520:30"]
[520.351495098799,208.517600504557,262150,168213.015625,235631.8125,138638.625,114009.453125,226697.796875,122044.765625,87699.9296875,180395.703125,170628.28125,117650.9453125,157792.78125,198921.640625,169175.0625,206275.609375,133824.078125,225755.5,161939.4375,247210.0625,249475.859375,247929.5625,143413.078125,199218.765625,237288.953125,88319.0234375,98935.46875,119473.40625,146387.21875,51480.7578125,66041.8515625,413,"bp|C13 isotope #1",0.943300799820349,null,262150,"p1760",0.9059969622133561]
[162.025696211063,677.87710164388,337220.9375,397445.84375,872339.5,293869.1875,431571.375,382810.3125,628372.25,603445.25,295414.40625,241809.671875,251978.09375,268546.28125,312416.1875,390974.96875,299521.15625,346768.6875,391564.3125,314500.46875,422571.5625,366994.21875,266972.9375,361843.625,512775.53125,271402.71875,299554.84375,270355.21875,251207.6875,588765.0625,313357.125,352228.21875,414,"bp",0.889309445620088,1,872339.5,"p1761",1.0000000000000002,"162:100"]
[123.068471694257,316.387299601237,102511.65625,100158.6796875,143659.75,96166.796875,97388.6328125,121802.484375,426179.9375,428791.40625,438350.625,499526.375,664137.75,415690.125,779629.1875,424045.71875,870105.8125,493639.28125,304796.59375,356353.125,366789.53125,366385.21875,343440.875,342316.40625,351139.78125,262979.8125,82180.140625,105390.8125,127824.7265625,37156.921875,29588.71875,22269.517578125,415,"bp",0.951262370616347,1,870105.8125,"p1762",1.0000000000000002,"123:100_109:41_171:37_168:18_195:17"]
[109.052790958432,321.013800048828,56408.890625,60332.96484375,79056.34375,61374.15234375,64235.03515625,76928.4453125,184542.671875,185499.421875,155857.796875,265500.21875,352847.59375,237076.28125,164964.765625,242364.25,187427.875,180970.15625,141166.640625,212126.375,213973.84375,166658.140625,190829.171875,184321.15625,191591.3125,212741.640625,59255.68359375,58413.43359375,76902.3359375,29978.677734375,20969.99609375,16149.4228515625,415,"methylation (-H2O)",0.893625412694619,null,352847.59375,"p1763",0.7899750641049732]
[171.068479951723,316.586380731491,0,10998.404296875,5769.3173828125,0,0,0,273172.25,235500.921875,221464.203125,323155.96875,325368.34375,248408.59375,198078.09375,202885.265625,208284.96875,268944.6875,148753.515625,199595.53125,186163.09375,179144.3125,168653.5,219870.671875,227429.3125,165800.859375,0,0,0,0,5744.38037109375,0,415,"potential bp",0.968718115611437,null,325368.34375,"p1764",0.8383052669276532]
[168.068822324007,320.80784970238,0,0,0,18634.90234375,7236.783203125,10738.47265625,156974.96875,110502.6796875,130880.859375,90596.4765625,118748.5625,79375.2265625,99835.46875,122514.6015625,134665.875,105310.421875,88620.9140625,117473.578125,91603.6796875,122478.03125,95411.6796875,109102.8984375,99329.4921875,109629.625,0,0,0,0,0,0,415,"potential bp",0.928820367673104,null,156974.96875,"p1765",0.8249710235626831]
[195.068587236506,315.114944458007,0,0,0,0,0,0,126331.1328125,124096.2578125,109730.4765625,109048.5234375,118365.4140625,140277.046875,127935.78125,105894.4296875,132502.5,151189.203125,115878.8203125,98887.7265625,121524.4375,98718.09375,126967.875,97525.046875,123314.5234375,86357.8671875,0,0,0,0,0,0,415,"potential bp",0.873222028841087,null,151189.203125,"p1766",0.8522026758042042]
[137.04772571611,512.256072998046,49594.0078125,62080.2109375,43366.1953125,57878.50390625,71357.9453125,46452.90234375,81343.890625,102886.5078125,57957.7578125,278389,353092.21875,350040.5,148234.421875,172977.21875,197351.984375,356072.84375,297942.84375,378234.875,237256.40625,241012.828125,253998.671875,223108.484375,865242.625,255577.46875,0,0,0,34819.765625,78752.1484375,42886.23046875,416,"bp",0.974961979581486,1,865242.625,"p1767",0.9999999999999999,"137:100"]
[138.010631597474,580.346301269531,383806.34375,817728.875,490847.8125,607562.1875,861787.25,820194.25,665360.9375,509710.40625,534268.25,149288.3125,163423.25,113476.859375,718957.0625,413282.40625,684544.375,487938.875,346945.40625,460756.90625,551445.5,763674,740239.125,395869.53125,564560.125,368840.78125,145562.96875,123132.328125,163614.296875,508978.625,351546.71875,580908,417,"bp",0.876797584881682,1,861787.25,"p1768",1,"138:100"]
[373.965338600601,465.965276082356,0,0,0,0,0,0,0,0,0,753006.4375,746550.625,791297.6875,171594.109375,211100.203125,211874.390625,709573.25,851618.25,823281.875,719356.6875,826827.1875,720181.1875,741621.875,794553.125,719042.8125,855786.5625,702941.3125,737243.3125,0,0,0,418,"bp",0.873881481655426,1,855786.5625,"p1769",1,"374:100_151:32"]
[151.035807579938,467.421054416232,0,0,0,0,0,0,0,0,0,244481.75,220158.203125,236664.96875,98351.3359375,77400.015625,104035.453125,185908.59375,193780.84375,219110.953125,239792.53125,271445.3125,248372.515625,214452.28125,225332.6875,226140,255655.84375,234410.25,257942.03125,0,0,0,418,"fragment?",0.903275470003636,null,271445.3125,"p1770",0.9815787160584009]
[197.178114629267,253.487633260091,333343.78125,282717.875,358362.71875,735411,393031,316186.15625,313552.96875,282496.0625,266030.71875,101740.9453125,186077.3125,288263.0625,217791.9375,249987.703125,290385.375,243375.328125,332454.5,185789.734375,371190.71875,354955.65625,372121.15625,402270.25,391986,390607.28125,209309.390625,270781.6875,230100.75,95236.203125,117523.796875,849221.625,419,"bp",0.959420386684312,1,849221.625,"p1771",1,"197:100"]
[204.115151114101,267.82276763916,728425.4375,250786.75,846698.75,332201.34375,321860.25,760925.375,443879.9375,447100.4375,467876.6875,748543.0625,602809.1875,231142.34375,691437.1875,601508.5625,670944.5,432125.125,699173.8125,572603.125,745038.875,753812.3125,787537,704971.5,808962.6875,758631,590524.125,727518,641060.4375,260533.921875,169157.734375,146247.359375,420,"bp",0.970906014554528,1,846698.75,"p1772",1,"204:100_195:66_119:51_186:34_202:29"]
[195.126087866551,266.829968261718,416313.78125,374161.6875,557003.125,285302.71875,266745.0625,433648.03125,226962.0625,227059.125,274546.46875,403026.875,326951.6875,222965.328125,422443.65625,297110.84375,395726.96875,327446.375,303132.8125,350821.03125,382116.40625,365810.65625,443073.5625,438618.375,316582.625,388458.28125,331245.25,491436.84375,321753.84375,163492.375,68110.578125,74130.1328125,420,"fragment?",0.87164634567791,null,557003.125,"p1773",0.8195881234458673]
[119.045247429364,265.854768371582,410040.46875,272913.34375,424129.375,252217.21875,241086.84375,432737.625,296930.96875,274787.125,327326.5,421697.5,310439.03125,178951.21875,435113.21875,246730.265625,356629.71875,315407.4375,316578.5625,355202.09375,319882.5625,344784.90625,298507.96875,332645.84375,344015.0625,360118.59375,402134.28125,396952.65625,416856.65625,199283.65625,90975.7890625,85627.375,420,"fragment?",0.887444446220949,null,435113.21875,"p1774",0.8284387505504155]
[186.162039434785,268.685433451334,172207.328125,67295.625,170102.71875,111310.703125,112040.5859375,174074.96875,84023.7578125,157672.421875,78959.859375,201832.890625,219946.28125,62304.0625,187986.5,158385.828125,146856.96875,170696.84375,173568.65625,133980.828125,176364.140625,288101.34375,179736.53125,282385.9375,277074.96875,236788.875,128943.828125,207684.296875,160607.34375,70280.734375,29858.408203125,29070.974609375,420,"fragment?",0.80416871660949,null,288101.34375,"p1775",0.8347520956391262]
[202.157035135655,265.245033809116,162742.015625,117102.9140625,194591.484375,107692.0390625,132954.9375,204814.296875,71835.0546875,131052.515625,110535.3671875,210011.21875,77096.5546875,0,231325.28125,149633.21875,144430.625,81490.5703125,92326.7109375,87383.015625,206884.34375,192005.046875,245136.90625,216297.34375,198012.078125,205972.375,123531.953125,128956.171875,158144.546875,69034.8671875,0,17180.900390625,420,"fragment?",0.861304441902868,null,245136.90625,"p1776",0.8253376707935406]
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[165.11548940295,275.737765502929,139988.171875,62907.703125,142325.09375,69562.640625,101982.828125,143860.078125,400468.21875,285608.40625,132799.375,201610.578125,97433.3203125,122162.46875,119928.5625,106204.8828125,112834.28125,179924.015625,190766.140625,141260.453125,213123.9375,196594.953125,141966.078125,217953.109375,196182,192287.96875,137982.0625,124203.7734375,133473.046875,50108.578125,41888.53125,23240.0859375,590,"bp",0.835912364992748,1,400468.21875,"p2091",1,"165:100"]
[285.30298986887,414.629634602864,153598.078125,204714.984375,196868.3125,158482.828125,105604.734375,224973.421875,111076.9296875,203258.296875,226356.84375,244828.484375,262380.84375,398048,146774.828125,176310.453125,128195.0546875,166835.65625,343606.3125,280416.40625,397070.0625,278226.28125,345513.5,292757.90625,385900.78125,387971.25,237506.265625,207872.96875,222535.84375,101467.65625,105311.859375,116111.6015625,591,"bp",0.964259373194614,1,398048,"p2092",0.9999999999999999,"285:100"]
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[309.230430145492,216.494067382812,237507.640625,338513.5625,157541.484375,261237.65625,277820.90625,167522.625,276805.125,254951.546875,240901.625,201390.65625,168762.671875,316825.46875,188439.640625,161790.578125,204937.046875,397016.25,159734.171875,157823.015625,251595.34375,165401.234375,202348.703125,208692.96875,249279.265625,263448.5625,153517.921875,84307.9921875,112157.234375,313946.5625,351466.46875,333449.65625,593,"bp",0.903217641678632,1,397016.25,"p2094",1,"309:100"]
[96.98402221907,1336.59298502604,201109.3125,377529.3125,244198.53125,262793.125,363450.1875,350496.03125,375076.0625,238989.3125,318753.46875,320336.75,329127.40625,215584.765625,330979.125,244439.59375,300661.28125,188455.90625,159118.703125,165143.75,297946.03125,309261.84375,282841.21875,185703.09375,239884.984375,233524.609375,395455.15625,324666.5625,363378.90625,347272.78125,167124.40625,245924.015625,594,"bp",0.880290913762343,1,395455.15625,"p2095",1.0000000000000002,"97:100"]
[589.857427208844,515.688936360677,0,0,0,0,0,0,0,0,0,222499.640625,120525.515625,143403.140625,0,0,0,178564.296875,368048.28125,393861.34375,225346.28125,163414.796875,184764.640625,345480.5,182950.078125,121075.2578125,238496.03125,243500.390625,173225.46875,0,0,0,595,"bp",0.901628459320688,1,393861.34375,"p2096",1.0000000000000002,"590:100"]
[255.256139217712,420.817498779296,160511.15625,92506.3125,169845.78125,57748.99609375,151660.53125,83893.1171875,138452.796875,173955.65625,99162.4296875,122008.9140625,213122.359375,195318.8125,79357.7734375,101344.2109375,84014.109375,184106.015625,154294.9375,120280.0078125,249467.703125,237462.796875,183559.765625,244443.015625,391590.96875,248561.203125,111524.2421875,128715.953125,285140.84375,55184.13671875,34255.8515625,52696.56640625,596,"bp",0.920519919077308,1,391590.96875,"p2097",1,"255:100"]
[596.393852161864,207.191299438476,241515.625,179963.125,236994.65625,187464.15625,162693.96875,338733.03125,143363.515625,237241.296875,312709.5,389586.34375,166501.8125,344045.0625,341664.90625,312834.90625,144330.515625,149713.515625,320486.28125,319565.40625,297446.71875,276227.03125,288250.6875,266908.4375,225595.109375,232325.953125,86708.8828125,260662.21875,160939.046875,154222.65625,135996.359375,132760.015625,597,"bp",0.930664454120881,1,389586.34375,"p2098",1,"596:100_817:65_597:45"]
[816.539720157932,205.944365946451,167686.671875,96433.09375,175620.78125,96132.734375,119206.6484375,187531.484375,120212.5234375,197358.875,146319.546875,246564.25,94517.3671875,139932.8125,200905.546875,214617.71875,126517.53125,102481.703125,251625.953125,184238.828125,207685.265625,192063.515625,229778.390625,202647.828125,199974.734375,135168.78125,71491.2109375,138468.734375,147296.296875,69050.9921875,56839.37109375,55073.0078125,597,"potential bp",0.930093372835036,null,251625.953125,"p2099",0.8163610113186479]
[597.396967492527,207.62615438608,106761.6875,50601.078125,92823.6171875,85134.3125,73712.8984375,112184.4140625,48110.1328125,85551.1640625,87893.40625,128543.2890625,0,174781.046875,136891.8125,159273.828125,70274.25,49778.86328125,133390.671875,107985.3203125,112444.1640625,116674.921875,110770.515625,78288.3125,106519.3671875,0,0,89516.265625,0,61848.9375,59944.515625,43713.83203125,597,"bp|C13 isotope #1",0.905942213197873,null,174781.046875,"p2100",0.7948285942060799]
[198.125755458222,243.732901000976,174139.625,176965.21875,143829.546875,160546.625,251718.5625,158811.515625,242564.09375,262876.40625,181143.9375,257156.78125,279497.15625,221190.421875,330562.3125,214029.65625,321387.125,326585.8125,356299.71875,339334.71875,282009.53125,322652,389251.625,346554.09375,366100.1875,376744.21875,246685.796875,225705.4375,306508.65625,120651.1953125,140729.546875,84926.5078125,598,"bp",0.898996620370455,1,389251.625,"p2101",1,"198:100"]
[162.043022117638,564.217105441623,0,0,0,0,0,0,26358.091796875,27530.375,40026.015625,96394.859375,136486.90625,187797.1875,156135.984375,153089.890625,143879.984375,386091.8125,331190.75,247118.15625,186591.125,160206.296875,364646.53125,305556.28125,186506.71875,257047.453125,0,0,0,0,0,0,599,"bp",0.975338793763356,1,386091.8125,"p2102",1,"162:100_176:45"]
[176.058681320915,561.825117323133,0,0,0,0,0,0,42703.09375,60010.75,23357.8125,105791.65625,154549.015625,172962.40625,89671.375,74985.515625,94694.5625,121305.453125,100181.3203125,73925.125,101719.109375,93389.71875,127552.2890625,109639.9921875,104150.5859375,72979.5234375,0,0,0,0,0,0,599,"methylation (-H2O)",0.909523760020383,null,172962.40625,"p2103",0.8054408499439017]
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[135.097731629906,304.908343084927,173411.875,129607.984375,127347.453125,131442.578125,115406.1640625,171714.078125,381435.1875,253622.921875,237582.1875,267829.03125,205777.21875,165597.078125,208317.75,284535.40625,139670.578125,93955.109375,170065.921875,268229.375,248695.0625,208395.390625,251645.78125,111171.2578125,214581.9375,269655.8125,55673.8515625,70785.7421875,100033.109375,14186.2021484375,8461.51953125,0,601,"bp",0.967426875761373,1,381435.1875,"p2105",1,"135:100_181:78"]
[181.131504832615,299.498233032226,89958.234375,119096.453125,140253.625,108908.109375,136597.875,122369.1796875,298017.6875,174491.5,157913.859375,263910.59375,217929.75,190451,105097.65625,150275.53125,107341.625,166636.78125,108320.6640625,195140.578125,163790.421875,295232.84375,208985.484375,179005.828125,196511.09375,193895.046875,80083.671875,98432.2578125,153525.109375,49552.9375,32537.353515625,28423.326171875,601,"potential bp",0.89523507322189,null,298017.6875,"p2106",0.7693370606764403]
[80.0374671999406,1503.92167154947,270420.875,320102.625,287031.09375,292874.0625,302358.1875,249238.765625,275318.8125,282085.4375,307381.3125,301623.40625,271414.03125,308199.875,260585.140625,243009.015625,268742.6875,293623.34375,380719.9375,329421.6875,274651.84375,260451.359375,317294.5625,328955.40625,316112.375,276974.375,290300.875,272783.28125,257476.1875,258288.609375,292357.96875,256765.828125,602,"bp",0.884937396662699,1,380719.9375,"p2107",1,"80:100"]
[117.078960598254,647.143666585286,104368.8046875,81466.59375,68270.03125,165388.71875,202541.890625,378758.375,77944.140625,174772.75,96137.875,165951.515625,201566.640625,192077.421875,103197.6875,145832.15625,63345.87890625,183258.71875,123044.6875,102509.25,187321.65625,212155.375,190232.9375,177668.03125,191159.90625,259338.15625,31354.73046875,32001.865234375,57771.56640625,62930.58984375,62129.91015625,49676.171875,603,"bp",0.962301228087949,1,378758.375,"p2108",1.0000000000000002,"117:100"]
[137.047717177019,490.251270000751,49594.0078125,62080.2109375,43366.1953125,57878.50390625,71357.9453125,46452.90234375,81343.890625,102886.5078125,57957.7578125,0,34700.328125,36704.1953125,285703.6875,301338.71875,272299.125,356072.84375,297942.84375,378234.875,33470.1640625,108781.140625,35198.99609375,29629.4375,31729.02734375,39466.62109375,0,0,0,34819.765625,78752.1484375,42886.23046875,604,"bp",0.981122537185764,1,378234.875,"p2109",1,"137:100"]
[187.063400867664,289.283855619884,0,0,18588.072265625,12633.4296875,0,27818.1484375,163418.78125,150303.703125,75337.8828125,168624.546875,175941.8125,373849.96875,131216.453125,127041.640625,150038,196261.890625,99649.0390625,133066.0625,273574.53125,356019.4375,111069.03125,260359.734375,263548.34375,168002.984375,0,0,0,0,0,0,605,"bp",0.887616243650174,1,373849.96875,"p2110",0.9999999999999999,"187:100"]
[196.110102565412,256.324000549316,129460.734375,168888.375,143622.03125,178677.09375,234748.453125,171712.84375,313850.40625,294219.28125,231186.40625,219032.375,191565.3125,109193.6015625,223430.484375,236581.796875,247685.84375,372615.34375,180159.84375,240990.1875,276815.875,286695.625,326130.4375,310424.59375,297398.15625,311805.15625,161186.078125,150381.5,222249.984375,79493.328125,77753.2890625,82549.3359375,606,"bp",0.842171884561382,1,372615.34375,"p2111",1,"196:100_136:89"]
[136.052457274673,252.486134338378,137599.4375,144003.96875,124821.8671875,70719.921875,118826.8125,161482.328125,214151.4375,214514.953125,172316.1875,229538.234375,233383.578125,97947.34375,219066.578125,222519.515625,226446.453125,205422.796875,202570.140625,209580.53125,234980.125,225201.53125,320851.03125,333339.21875,226388.375,278839.65625,183460.15625,203409.15625,190191.59375,93776.9765625,47978.01953125,48028.640625,606,"IsoProp",0.8875656236296,null,333339.21875,"p2112",0.7887505217304479]
[320.12358411137,414.81061730018,28629.34765625,26194.830078125,42058.70703125,18348.85546875,0,21907.80078125,4361.32421875,62279.38671875,13775.666015625,0,0,0,21003.716796875,0,20014.89453125,0,0,0,0,0,0,0,0,0,0,0,0,322490.6875,371309.09375,268858.40625,607,"bp",0.971406945756866,1,371309.09375,"p2113",1,"320:100_336:9"]
[336.097427864111,418.803504943847,0,0,0,0,0,0,0,0,16620.763671875,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,19039.166015625,17410.6953125,33399.71875,607,"salt (Na<>K)",0.92763696700494,null,33399.71875,"p2114",0.8226712184008054]
[143.131062077611,258.396466573079,211564.125,178158.609375,256146.390625,172970.890625,288515.5,176794.5625,219005.15625,238762.90625,169534.265625,161076.625,173622.15625,222393.84375,165279.75,196626.75,278923.21875,158572.78125,177055.75,136603.515625,371230.875,216713.71875,225019.84375,209380.90625,280691.71875,279009.8125,232037.25,172849.703125,185730.625,153877.609375,117912.5078125,109199.203125,608,"bp",0.838302542094398,1,371230.875,"p2115",1.0000000000000002,"143:100"]
[148.110048767597,666.374698893229,52946.47265625,28002.96484375,58185.2109375,53378.0078125,58479.8125,26209.529296875,347820.46875,370669.21875,257282.875,253405.828125,210109.328125,224321.390625,151652.296875,216827.59375,203227.578125,208734.546875,198326.234375,199126.03125,194785.640625,182659.875,228577.5625,261037.75,264741.5625,248931.609375,60452.375,38028.546875,59592.703125,90846.6796875,52769.140625,54745.33203125,609,"bp",0.870338847437271,1,370669.21875,"p2116",0.9999999999999998,"148:100"]
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[166.103441616319,504.674941119025,92494.828125,141970.578125,233649.765625,95531.484375,356995.65625,135244.28125,368014.125,164577.28125,273455.46875,0,0,0,108877.640625,89545.53125,136451.578125,137036.609375,64867.5,75223.8203125,0,0,0,0,0,0,0,0,0,53250.8046875,45331.90625,0,611,"bp",0.962994086122193,1,368014.125,"p2118",0.9999999999999998,"166:100_171:90_131:77_149:53_86:39_252:22"]
[171.089550900084,502.298665364583,94582.984375,109416.90625,275366.3125,100715.0703125,319837.71875,133431.671875,331514.875,179520.6875,223894.28125,0,0,0,99848.25,113030.4921875,133998.484375,200295.875,64420.83203125,124889.25,0,0,0,0,0,0,0,0,0,71897.5625,55096.15234375,46126.7890625,611,"potential bp",0.954132815251337,null,331514.875,"p2119",0.9732590187227856]
[131.066369854148,504.478827981387,63772.125,92623.7265625,193392.28125,79979.28125,282215.75,113434.53125,249604.921875,143833.78125,213930.515625,0,0,0,75425.09375,64280.359375,106067.984375,150762.234375,48945.4921875,72949.4375,0,0,0,0,0,0,0,0,0,43595.796875,30413.640625,0,611,"fragment?",0.968847297542594,null,282215.75,"p2120",0.9885208563851628]
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["PROCESSING STEPS:",null,null,"IDEOM SETTINGS:",null,"?HELP?",null,"STUDY GROUP INFORMATION:",{"$nulls":5},"IDENTIFICATION CONFIDENCE:",null,null,"NORMALISATION:",null,"Signal Checker:",null,"Internal Standards:",{"$nulls":10},"HYPERLINK DETAILS: (for column H on results sheets)"]
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[{"$nulls":3},"Method (file type):",{"$f":"\"mzXML\"","v":"mzXML"},null,null,"Sample","2nd set:","E_control",3,3,null,{"$f":"CONCATENATE(\"Calculated RT within \",ROUND(E24,0),F24)","v":"Calculated RT within 50%"},7,null,"C_BAS_02",null,2151812627.3674316,123227.796875,{"$nulls":11},"searchmass",null,1,"http://www.ncbi.nlm.nih.gov/sites/entrez?db=pccompound&term="]
[{"$nulls":3},"ppm:",{"$f":"2","v":2},null,null,"Control","3rd set:","Met",3,6,{"$nulls":4},"C_BAS_03",null,2219280443.9509277,141494.859375,{"$nulls":11},"Formula",null,null,"http://www.chemspider.com/Search.aspx?q="]
[{"$nulls":3},"peak width (min):",{"$f":"5","v":5},"seconds",null,"Sample","4th set:","Met_100X",3,9,null,"ID-dependent rejection",null,null,"C_NS_01",null,1981885723.9194336,133301.21875,{"$nulls":11},"Metabolite",null,null,"http://en.wikipedia.org/wiki/"]
[{"$nulls":3},"peak width (max):",{"$f":"100","v":100},"seconds",null,"Treatment","5th set:","Met_1X",3,12,null,"Xenobiotics",4.5,null,"C_NS_02",null,2238817319.810547,152013.546875,{"$nulls":11},"sRT"]
[{"$nulls":3},"S/N threshold:",{"$f":"3","v":3},null,null,"Sample","6th set:","Met_20X",3,15,null,"RT outside window",3,null,"C_NS_03",null,2029631270.0773926,149495.375,{"$nulls":11},"cRT"]
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[{"$nulls":3},"Prefilter (intensity):",{"$f":"1000","v":1000},null,null,"Sample","8th set:","T_blank",3,24,null,"Peak-dependent rejection",null,null,"0_CM_02",null,3023038005.1328125,196733.46875,{"$nulls":11},"Map","KEGGpath",{"$f":"MATCH(AG10,AF11:AF28,0)+INDEX(AH11:AH28,MATCH(AG10,AF11:AF28,0))","v":3},{"$f":"OFFSET(AH10,MATCH(AG10,AF11:AF28,0),1)","v":"http://www.genome.jp/dbget-bin/show_pathway?"}]
[{"$nulls":3},"Mzdiff:",{"$f":"0.001","v":1E-3},null,null,"Sample","9th set:","U_blank",3,27,null,"Below intensity filter",0.5,null,"0_CM_03",null,3132442472.845215,174235.65625,{"$nulls":11},"DB","KEGGid#",{"$f":"MATCH(AG11,AF12:AF26,0)+INDEX(AH12:AH26,MATCH(AG11,AF12:AF26,0))","v":3},{"$f":"OFFSET(AH11,MATCH(AG11,AF12:AF28,0),1)","v":"http://www.genome.jp/dbget-bin/www_bget?"}]
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[{"$nulls":3},"mzMatch",{"$nulls":4},"11th set:",{"$nulls":4},"Shoulder/duplicate peak",0.2,null,"100_CM_02",null,3924759018.092041,279497.15625,{"$nulls":11},"KEGGpath",null,null,"http://www.genome.jp/dbget-bin/show_pathway?"]
[{"$nulls":3},"Mzmatch grouping RT window:",{"$f":"0.5","v":0.5},"min",null,null,"12th set:",{"$nulls":4},"common adducts/fragments/isotopes",0.1,null,"100_CM_03",null,4590526405.7907715,284656.59375,{"$nulls":11},"KEGGid#",null,null,"http://www.genome.jp/dbget-bin/www_bget?"]
[{"$nulls":3},"Mzmatch grouping m/z ppm:",{"$f":"5","v":5},"ppm",null,null,"13th set:",{"$nulls":4},"not more than blank control",0,null,"1_CM_01",null,2672852305.240967,229492.484375,{"$nulls":11},"Lmid#",null,null,"http://www.lipidmaps.org/data/LMSDRecord.php?&LMID="]
[{"$nulls":3},"Relative Std Dev (RSD) filter:",{"v":0.8,"d":"0.80"},"GENEROUS",null,null,"14th set:",{"$nulls":7},"1_CM_02",null,3048797503.055176,241931.53125,{"$nulls":11},"HMDBID#",null,null,"http://www.hmdb.ca/metabolites/"]
[{"$nulls":3},"Noise filter (codadw):",{"v":0.8,"d":"0.80"},{"$nulls":3},"15th set:",{"$nulls":4},"Confidence modifiers","add",null,"1_CM_03",null,2608012360.3027344,232681.875,{"$nulls":11},"MetacycID#",null,null,"http://biocyc.org/META/NEW-IMAGE?type=COMPOUND&object="]
[{"$nulls":3},"Intensity filter (LOQ):",1000,{"$nulls":3},"16th set:",{"$nulls":4},"Preferred DB",1,null,"20_CM_01",null,3485563613.6289062,278063.78125,{"$nulls":11},"CAS#",null,null,"http://www.ncbi.nlm.nih.gov/sites/entrez?db=pccompound&term="]
[{"$nulls":3},"Minimum detections #",3,{"$nulls":3},"17th set:",{"$nulls":4},"Related peak (mzMatch)",-2,null,"20_CM_02",null,4202019402.3759766,284025.90625,{"$nulls":11},"CHEBI#",null,null,"http://www.ebi.ac.uk/chebi/searchId.do?chebiId="]
[{"$nulls":3},"RT window for related peaks:",{"$f":"0.1","v":{"v":0.1,"d":"0.10"}},"min",null,null,"18th set:",{"$nulls":4},"Filtering threshold:  (adjust in macro)",5,null,"20_CM_03",null,3610438164.919922,254129.203125,{"$nulls":11},"METLIN#",null,null,"http://137.131.20.83/metabo_info.php?molid="]
[{"$nulls":8},"19th set:",{"$nulls":7},"pooled_06",null,4178171835.071289,324236.46875,{"$nulls":11},"InchiKEY",null,null,"http://www.ncbi.nlm.nih.gov/sites/entrez?db=pccompound&term="]
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[{"$nulls":3},"RT for id for calculated RT:",{"$f":"50","v":{"v":50,"d":"50.0"}},"%",null,null,"22nd set:",{"$nulls":4},"Minimum detectable intensity:",1000,null,"pooled_09",null,4593015127.358398,348641.71875,{"$nulls":11},"PubChem",null,-18,"http://www.ncbi.nlm.nih.gov/sites/entrez?db=pccompound&term="]
[{"$nulls":3},"PPM for mass identification:",{"$f":"3","v":{"v":3,"d":"3.0"}},"ppm",null,null,"23rd set:",{"$nulls":4},"Statistical P-value:",0.05,null,"pooled_10",null,4269188334.245117,338571.0625,{"$nulls":11},"Google",null,-19,"http://www.google.com/search?q="]
[{"$nulls":3},"Ignore related peaks before RT:",{"v":0,"d":"0.0"},"min",null,null,"24th set:",{"$nulls":4},"Study design:","Unpaired",null,"pooled_11",null,4281850594.5473633,308431.3125,{"$nulls":11},"Wikipedia",null,-20,"http://en.wikipedia.org/wiki/"]
[{"$nulls":3},"RT window for complex adducts:",{"$f":"0.5","v":{"v":0.5,"d":"0.50"}},"min",null,null,"25th set:",{"$nulls":7},"B_St_01",null,3088673139.9155273,222994.125,{"$nulls":11},"BioCyc",null,-21,"http://biocyc.org/substring-search?object="]
[{"$nulls":3},"RT window for Duplicatepeaks:",{"$f":"1","v":{"v":1,"d":"1.00"}},"min",null,null,"26th set:",{"$nulls":7},"B_St_02",null,3269761018.180176,239292.9375,{"$nulls":11},"KEGG",null,-22,"http://www.genome.jp/dbget-bin/www_bfind_sub?dbkey=compound&keywords="]
[{"$nulls":3},"RT window for Shoulderpeaks:",{"$f":"2","v":{"v":2,"d":"2.0"}},"min",null,null,"27th set:",{"$nulls":7},"B_St_03",null,3840068375.8759766,270653,{"$nulls":11},"ColumnG","Chemspider",null,{"$f":"VLOOKUP($AG$29,$AF$23:$AI$28,4,FALSE)","v":"http://www.chemspider.com/Search.aspx?q="}]
[{"$nulls":3},"Intensity ratio for Shoulderpeaks:",{"$f":"5","v":5},"to 1",null,null,"28th set:",{"$nulls":7},"B_Gw_01",null,1450049410.3739014,85547.2578125,{"$nulls":11},"Pathos Server:",null,null,"http://motif.gla.ac.uk/Pathos/index.html "]
[{"$nulls":3},"Intensity limit Duplicatepeaks:",1,"%",null,null,"29th set:",{"$nulls":4},"STUDY NAME",null,null,"B_Gw_02",null,1055626369.2280273,74612.1796875,{"$nulls":11},"MetexploreServer:",null,null,"http://metexplore.toulouse.inra.fr/metexploreJoomla/metexplore/mapCompoundsById.php"]
[{"$nulls":3},"r2 limit for duplicatepeaks",0.99,{"$nulls":3},"30th set:",{"$nulls":7},"B_Gw_03",null,1864623539.8364258,73658.7890625,{"$nulls":11},"Metaboanalyst:",null,null,"http://www.metaboanalyst.ca/MetaboAnalyst/faces/UploadView.jsp"]
[{"$nulls":3},"Preferred DB:","Central","map",null,null,"samplesum",{"$f":"IFERROR(INDEX(K3:K32,MATCH(MAX(L3:L32),L3:L32,0))+MAX(L3:L32),0)","v":30},{"$nulls":3},"Enter study name here...",{"$nulls":17},"iPath Server:",null,null,"http://pathways.embl.de/iPath2.cgi#"]
[{"$nulls":8},"groupcount",{"$f":"COUNTIF($K$3:$K$32,\">0\")","v":9},{"$nulls":21},"GOLM search:",null,null,"http://gmd.mpimp-golm.mpg.de/analysisinput.aspx?autoStart=true&AlkaneRetentionIndexGcColumnComposition=none&spectrum="]
[{"$nulls":3},"Search Adducts:",{"$nulls":4},"realgroups",{"$f":"COUNTIF($K$3:$K$32,\">0\")-IF(IFERROR(VLOOKUP(\"Blank\",$H$3:$K$32,4,FALSE),0)>0,1,0)-COUNTIF($H$3:$H$32,\"QC\")-COUNTIF($H$3:$H$32,\"Standards\")-COUNTIF($H$3:$H$32,\"Exclude\")","v":8}]
[{"$nulls":3},"Double-charge","-","-",{"$nulls":7},"MS mode:","Mass Resolution:"]
[{"$nulls":3},"-","-","-"]
[{"$nulls":3},"User-defined adduct mass:",{"$nulls":9},"LCMS (ESI)","High"]
[{"$nulls":6},12]
[{"$nulls":3},"Program Locations:"]
[{"$nulls":3},"R:","C:\\R\\R-3.5.1\\bin\\x64\\Rgui.exe"]
[{"$nulls":3},"Xcalibur:","C:\\Xcalibur\\system\\programs\\QualBrowser.exe"]
[{"$nulls":3},"Converter:","C:\\Pwiz\\msconvert.exe"]
[{"$nulls":3},"Computer speed/cores:","fast",4]
[{"$nulls":3},"RAM available:",16000,"Mb"]
[{"$nulls":3},"Java Heap Size",4000,"Mb"]
[null,"Quick Links",null,"HELP for this Template/Macro:  (full documentation  at http://mzmatch.sourceforge.net/ideom.html)"]
[{"$nulls":3},"General Instructions"]
[null,"R download",null,"1. Download & Install R and Msconvert (proteowizard) first. Links are below/left. (ensure these programs are in folders that don't contain spaces in their name (e.g. avoid 'Program Files') "]
[null,"msconvert download",null,"2. Enable Macro's in Excel (click the bar at the top of the screen, or go into 'Excel Options'>'Trust Centre'>'Trust Centre Settings'>'Macro Settings')"]
[{"$nulls":3},"3. Install R packages (click the button to the left)"]
[{"$nulls":3},"4. To process data: follow processing steps a-d (by clicking the macro buttons above) to produce the mzMatch peakml and txt files, then follow steps 1-9 to complete Ideom processing. Further analysis can be done on the 'Identification', 'Comparison' and 'allBasePeaks' sheets.",null,null,"setwd(\"J:/Data/QE_1768_Alastair_Tait_pHILLIC_05Feb20/Analysis/Negative\")"]
[null,"processing steps",null,"5. Ideom doesn't create new files for each Ideom macro. Good idea to  \"Save As\" before running each macro. (Excel Binary format is the most efficient format)"]
[{"$nulls":3},"mzMatch.R help",null,null,"library (rJava)"]
[null,"www.r-project.org/",null,"1. Ensure that you have R statistical software installed (http://www.r-project.org/)",null,null,"if (.Platform$OS.type == 'windows' & .Platform$r_arch == 'i386') {print('Loading XP 32bit startup')"]
[{"$nulls":3},"2. The location of Rgui.exe on your computer needs to be assigned, and is stored in cell E41 (if no location is entered you will be prompted to select the Rgui.exe file)",null,null,".jinit ()}"]
[{"$nulls":3},"3. The following packages need to be installed in R: xcms, rJava, XML, mzmatch.R, caTools, bitops, rCDK",null,null,"library (mzmatch.R)"]
[null,"mzmatch help",null,"4. Further help and documentation for mzMatch.R available at (http://sourceforge.net/projects/mzmatch/)",null,null,"mzmatch.init (16000)"]
[null,"XCMS help",null,"5. Further help and documentation for XCMS available at (http://metlin.scripps.edu/xcms/)"]
[{"$nulls":3},"6. Some xcms and mzmatch.r functions are very slow and memory intensive. An option exists to save scripts to run these processes on an external (Linux) machine. ",null,null,"rawfiles <- dir (full.names=TRUE,pattern=\"\\\\.mzXML*\",recursive=TRUE)"]
[{"$nulls":3},"IDEOM DOCUMENTATION",null,null,"outputfiles <- paste(sub(\".mzXML*\",\"\",rawfiles),\".peakml\",sep=\"\")"]
[{"$nulls":3},"a) Manually sort files into folders according to study group",null,null,"for (i in 1:length(rawfiles)){xset <- xcmsSet(rawfiles[i], method='centWave', ppm=2, peakwidth=c(5,100), snthresh=3, prefilter=c(3,1000), integrate=1, mzdiff=0.001, verbose.columns=TRUE, fitgauss=FALSE, nSlaves=4)"]
[{"$nulls":3},"Please use Windows Explorer ('My Computer') to create folders for each group of replicates in your study (eg. WT, RES, KO, BLANK, QC, etc), and move relevant raw files into these folders",null,null,"PeakML.xcms.write.SingleMeasurement (xset=xset,filename=outputfiles[i],ionisation=\"negative\",addscans=2,writeRejected=FALSE,ApodisationFilter=TRUE)}"]
[{"$nulls":3},"** If using ReAdW to convert, you will need to sort out the mzXML files again after step B in order to keep positive and negative mode files separate"]
[{"$nulls":3},"** You may skip this step and process all files without grouping, but if you want mzmatch to group and/or run RSDfilter you will need to put the peakml files into these folders before running step (d)"]
[{"$nulls":3},"** Avoid spaces in folders and filenames... R will make a mess of them - good idea to re-name any folders that have spaces in the name"]
[{"$nulls":3},"b) Convert RAW to mzXML files and split polarity"]
[{"$nulls":3},"This uses msconvert or ReAdW (through R) to convert thermo .raw files to the .mzXML format - msconvert is preferred"]
[null,"ReAdW download",null,"The location of either msconvert.exe or ReAdW.exe on your computer needs to be assigned, and is stored in cell E43"]
[null,"zlib1.dll download",null,"**msconvert.exe needs to be in the same folder as the Pwiz dll files (keep all Pwiz files together). ReAdW requires zlib1.dll to be on your windows directory to work correctly"]
[{"$nulls":3},"The split polarity option for ReAdW uses the mzMatch split function to separate Exactive files that contain both positive and negative polarity. See mzmatch help for further information"]
[{"$nulls":3},"TIC CHECKER: This additional script in R is not essential, but lets you check signal reproducibility of the mzXML files. (Provided by Gavin Blackburn)"]
[{"$nulls":3},"c) Run XCMS to pick peaks and convert to peakML files"]
[{"$nulls":3},"This uses the Centwave function in xcms (through R) to pick peaks, then converts each individual file to peakml format"]
[{"$nulls":3},"Settings for the centwave function can be changed in cells E4-E11 if required - for documentation see xcms help"]
[{"$nulls":3},"Ensure that you set the polarity (cell E2) before running this function"]
[{"$nulls":3},"To process negative files that were converted with ReAdW you need to use the 'mzData alternate' method (cell E4), which first converts mzXML to mzData format before processing. This method is much more memory intensive and if you have more than 20 files you may need to process it in parts, or transfer to a linux server for processing."]
[{"$nulls":3},"d) Run MZmatch to combine data and annotate related peaks"]
[{"$nulls":3},"This uses mzMatch to group individual peakml files, run RSD filter (if requested), noise (Codadw) filter, intensity filter, minimumdetections filter, Gapfiller and annotate related peaks. Common contaminants are also annotated using the mzmatch contaminants database."]
[{"$nulls":3},"Settings can be changed in cells E14-E20, and E25 if required, additional settings can be altered by saving the script and running it externally - for documentation see mzmatch help"]
[{"$nulls":3},"You might need to change RSD filter (E16) if you have messy data, or Minimum Detections # (E19) if you have less than 3 replicates. "]
[{"$nulls":3},"**Gapfiller requires mzXML files to be in the same location as when they were converted to peakml files (step c), therefore it is a good idea to run steps (c) and (d) together (on the same machine) by using the 'COMBINED' button"]
[{"$nulls":3},"**Gapfiller is very memory intensive. If the process crashes at this step try closing the R session, and continuing the script manually from the gapfiller stage. If this doesn't work then tighten the filters (RSD, mindetections) to make smaller peakml files. OR run it on a machine with more RAM. "]
[{"$nulls":3},"GET CHROMATOGRAMS: If you wish to extract all chromatograms into image files run the GetAllChromatogramPics macro"]
[{"$nulls":3},"1. Import MZmatch data and enter grouping info "]
[{"$nulls":3},"Use this function to import data from the mzMatchoutput.txt file produced by mzMatch. If you have already entered data manually, or by the 'import example data' or 'import Mzmine data' buttons, you may press cancel at the import file screen to skip this step."]
[{"$nulls":3},"The second part of this function asks the user to enter grouping information. 'autofill' can be used if the prefix of the sample names refers to the grouping, otherwise manually select groups using the 'add' buttons. "]
[{"$nulls":3},"Set-Type needs to be selected for each group using the drop-down lists: always set one group as 'Treatment' and another as 'Control' to allow comparisons"]
[null,"Group Information",null,"If you have more than 10 groups please manually enter remaining information into columns H-L on the settings page (Column position is the position of the first column in that group relative to column C - i.e. The sum of all previous samples)"]
[null,"Internal Standards",null,"The third part of this function plots average sample intensities to allow a quick check of whether the data is consistent. Internal (external) standards will also be plotted if you have entered them in U2-AD2 of the settings sheet"]
[null,"Normalisation data",null,"The fourth part gives the option of normalising the data either by TIC, median, or user-defined values (column R on settings sheet). Normalisation is not routinely recommended for LCMS data."]
[{"$nulls":3},"** mzMatch output data needs to have replicates in adjacent columns. Please adjust this (by changing column order in the txt file) prior to import. This should automatically happen if your samples are labelled cleverly, and/or you used the mzMatch grouping function"]
[{"$nulls":3},"2. Update DB with Retention Times"]
[{"$nulls":3},"This function enters standard retention times into the database (DB sheet), and (optional) enters predicted retention times for other metabolites."]
[null,"Targeted sheet",null,"A list of retention times from authentic standards is required (create this list either using the Targeted Sheet, or externally using Toxid, Xcalibur or similar)"]
[{"$nulls":3},"The list of standard RTs may be either imported from any excel readable file, or entered directly into columns A and B on the 'RTcalculator' sheet"]
[{"$nulls":3},"When importing .csv files of retention times: \"_\" in metabolite names will be replaced with \",\""]
[{"$nulls":3}," All authentic standards (column A) must have names that exactly match those in the DB sheet."]
[{"$nulls":3},"RT calculator uses phys-chem properties in the DB sheet to predict retention times based on a multiple linear regression model with the authentic standards."]
[null,"Rtcalculator Sheet",null,"Rtcalculator sheet: The column dead volume (mins) can be entered in cell O9. Other data in columns N-U sheet show the accuracy of the current RT prediction model. "]
[{"$nulls":3},"Rtcalculator sheet: The mass range for application of the prediction model is defined in cells O10 and Q10. The model is accurate for the Formic Acid:ZIC-HILIC method from MW 70-400"]
[{"$nulls":3},"Rtcalculator sheet: Columns W:X allow standard retention times to be uploaded to the database without being included in the prediction model. (eg. For large metabolites outside the validated mass range)"]
[{"$nulls":3},"Rtcalculator sheet: Columns Z:AI allow predicted retention times to be uploaded to the database based on class properties, according to specific annotations in the DB sheet"]
[{"$nulls":3},"Rtcalculator sheet: Headers E1:J1 can be adjusted to other phys-chem properties (from drop-down menus) if you wish to attempt to apply RT prediction to different chromatography"]
[{"$nulls":3},"If you don't run this function then Metabolite Identification will only be based on exact mass (not retention time) - hence you will get a lot more false-identifications"]
[{"$nulls":3},"3. Run Identification Macro  "]
[null,"Ideom Settings",null,"Before running this macro check all settings in cells E16:E33.     Note: Settings for RSDfilter, intensity filter, minimum detections and related peaks window (under mzMatch settings, cells E16:E20) are also used in Ideom functions "]
[{"$nulls":3},"RT and mass windows (E23:E25) may need to be changed depending on the quality of your data"]
[{"$nulls":3},"Preferred DB (E33) should be chosen from the dropdown list. 'Central' refers to central pathways in KEGG (Cofactors and vitamins, amino acid, nucleotide, carbohydrate, lipid and energy metabolism)"]
[{"$nulls":3},"User-defined 'preferred database' annotations may be appended to the end of the DB sheet (column BH)"]
[null,"Search adducts settings",null,"Additional adducts can be searched by selecting them in cells D36:F38. (mzMatch has already corrected the data for 1 proton)"]
[{"$nulls":3},"This Macro runs most of the Ideom functions to clean up your data and identify peaks, most data is recorded in the 'allpeaks' sheet. Functions applied to each peak include: "]
[{"$nulls":3},"*SIG: If a peak is present for every sample in a group and each peak is greater than every peak in the blanks, then the metabolite detection is considered significant and that group name is appended to the 'sig' column (L)"]
[{"$nulls":3},"*SIG: Peaks that are not significant in any group are assigned the lowest confidence (0)"]
["Common Related Peaks table",null,null,"*COMMON related peaks: peaks within the 'related peaks' RT window that are related to a larger peak by a mass difference (and relative intensity) in the Common Related Peaks table (Fragments sheet, columns H:M). mzMatch annotations are also checked for common related peaks."]
[{"$nulls":3},"*COMMON related peaks: These are annotated in the 'addfrag' column (P) with names starting with \"x\", and given low confidence (0.1)"]
[{"$nulls":3},"*DUPLICATES: Duplicate masses (within ppm error in settings E25) are determined by the duplicate or shoulder peak conditions in the settings (E28:E30), or if the intensity is less than 1% of the biggest peak with that mass or if the peaks intensities correlate (r>0.95) with a more intense metabolite with that same formula"]
[{"$nulls":3},"*RSD filter: If any group has RSD (relative standard deviation) larger than this setting, the metabolite is considered unreliable and given low confidence (0.4) . NB: If you have one unreliable sample group consider 'exclude' for this process to avoid losing all metabolites. Groups with mean intensity below the LOQ are excluded from this test (as they often have higher RSD). "]
[{"$nulls":3},"*RSD filter: The maximum RSD is entered in column T, and the RSD for the QCs is entered in column S. If no QC's are assigned then the RSD for the 'Treatment' group is entered in column S. "]
[{"$nulls":3},"*INTENSITY filter: The maximum intensity for all included samples is entered in column U. If this is less than the Intensity filter (LOQ) then a low confidence is given (0.5)"]
[{"$nulls":3},"*FORMULA ASSIGNMENT: based on the closest match to the database (within mass window) - if 2 matches within specified mass window the mass error for the furthest formula is noted in 'altppm' column"]
[{"$nulls":3},"*OTHER ADDUCTS: All Basepeaks (see mzmatch) are checked for other 'search adducts' - If formula has already been assigned, the mass error for the adduct is noted in 'altppm' column"]
[{"$nulls":3},"*METABOLITE IDENTIFICATION: for all formulae based on (a) standard retention time (if present) (b) predicted retention time (if present)"]
[{"$nulls":3},"*ISOMERS: If metabolite assignment remains ambigous, the first matching metabolite in the DB is assigned. NOTE: DB has been sorted to give preference to your 'preferred DB', then to 'central' metabolites, then to metabolites present in more source databases, then to lowest metabolite ID number in source databases"]
["Fragments and Related Peaks tables",null,null,"*FRAGMENTS: Known fragments of specific metabolites are removed (according to the table in \"Fragments\" sheet columns Q:U)"]
[{"$nulls":3},"*OTHER RELATED PEAKS: Related peaks determined by mzMatch are annotated in the 'addfrag' column (P) according to possible mass differences in the \"Fragments\" sheet (columns A:C)"]
["Confidence assignment table",null,null,"*CONFIDENCE: Based on retention time error, or annotation as 'Xenobiotic' in 'Map' column of DB sheet. Confidence is modified by whether the metabolite is in the 'preferred' database, and mzMatch annotation as either 'base' or 'related' peak. "]
[{"$nulls":3},"*FILTERING: All metabolites with confidence 5 or greater are copied to the 'identification' sheet, those below 5 are copied to the 'rejected' sheet"]
[{"$nulls":3},"*DUPLICATES: If duplicates remain with the same Identification, the identity of the smaller peak is changed to the next most likely metabolite that satisfies the retention-time window"]
[{"$nulls":3},"*ADDITIONAL CALCULATIONS: detailed information is entered into columns A:AA for each metabolite. Described below."]
[{"$nulls":3},"4. Manually move any false rejections from 'Rejected' list to 'Identification' list (optional)"]
[{"$nulls":3},"Only required for a thorough analysis: Metabolites that may have been wrongly rejected should appear near the top of the 'rejected' sheet. If you believe a rejected metabolite is real, click the 'Confidence' column to see if that metabolite is already in your identification sheet."]
[{"$nulls":3},"Wrongly rejected metabolites can be moved to the 'Identification' sheet by using the 'Retrieve Row' function"]
[{"$nulls":3},"5. Recalibrate mass (ppm)"]
[{"$nulls":3},"This macro can started from either this settings sheet, or from the button in the 'identification' sheet"]
[{"$nulls":3},"It will plot the relationship between mass and mass accuracy (ppm error) for all 'identified' metabolites, with standards in red, and fit a 5th order polynomial function. (this should allow for the calibration errors observed on Thermo Orbitrap)"]
[{"$nulls":3},"If the polynomial function appears to fit your data, agree to re-calibrate masses. If the curve is not a good fit, but you see a trend, consider manual re-calibration efforts."]
[{"$nulls":3},"After calibration, check the new plot of mass errors, and set a new ppm window to remove outliers (false-identifications). In some cases it is worth checking the rejected peaks (bottom of 'rejected' list) for alternative identifications by clicking the 'altppm' column"]
[{"$nulls":3},"6. Manually check related peaks and isomers (optional)"]
[{"$nulls":3},"For thorough analysis, check all the information supplied for each peak in the 'identification' sheet."]
[{"$nulls":3},"Click the 'colour macro' to make viewing of data easier"]
[null,"Hyperlinks Table",null,"Click the 'Hyperlinks' macro to allow links to metabolite websites. Click again to turn off hyperlinks if it slows your computer too much. Hyperlink websites can be edited in the hyperlinks table in columns AF:AI on the settings sheet"]
[{"$nulls":3},"Isomers: Sort by the Formula column and remove duplicates that are due to bad chromatography. (click in the RT column for quicklink to Xcalibur)"]
[{"$nulls":3},"Related Peaks: 'Sort By Relation ID' and look in columns M:P for ESI artefacts that were not filtered by the common adducts search (e.g. Metabolite-specific fragments). Click in the BP column to see all co-eluting peaks."]
[{"$nulls":3},"Also look at 'C isotope error' (column Q) to see if the main isotope doesn't match the formula, Related Peaks (column R) to see if all the fragments and isotopes are possible, and 'adduct' (column Y) to check whether other adducts (2+ or Na) are likely. (the 'charge' column at the end may help this, but is not absolute)"]
[{"$nulls":3},"*Use the 'Remove row' button to easily transfer metabolites from the 'identification' sheet to the 'rejected' sheet"]
[{"$nulls":3},"*To speed up viewing data you may set Excel's calculation to 'manual' (Formulas >> Calculation Options) - but be aware that you need to manually calculate if you make any changes. Some macros will automatically return calculation to 'Automatic' (Formulas >> Calculation Options)"]
[{"$nulls":3},"*You may wish to skip this step initially, and return later to double-check specific metabolites of interest"]
[{"$nulls":3},"7. Combine Pos and Neg modes (optional)"]
[{"$nulls":3},"If you have data from the Exactive in switching polarity mode, each polarity must be processed separately up to this point."]
[{"$nulls":3},"If a metabolite gives peaks in both polarities (same formula and RT within 'duplicatepeaks' window setting), the one with the highest maximum intensity is chosen. "]
[{"$nulls":3},"8. Compare all sets"]
[{"$nulls":3},"This macro takes the data from the 'identification' sheet, and summarises it in the 'Comparison' sheet"]
[{"$nulls":3},"It also makes the metabolite names in the 'identification' sheet dependant on the name in the 'comparison' sheet. So if you select a different name for a peak in the 'comparison' sheet, it will be reflected in the 'identification' sheet (but not vise-versa). "]
[{"$nulls":3},"Relative Intensities are expressed relative to the 'control' group"]
[{"$nulls":3},"P values are for unpaired t-test against 'control' group. Mean peak intensities, standard deviations, Relative Standards Deviations (RSD) and Fisher ratios are also given "]
[{"$nulls":3},"The correlation column gives a rank order that can enable sorting by intensity correlation relative to all other metabolites"]
[{"$nulls":3},"Correlation Sort allows you to sort the list by intensity correlation to a specified metabolite"]
[{"$nulls":3},"Columns G and H can be changed to any variable in the DB sheet"]
[{"$nulls":3},"Column I can be changed to any variable in the 'Identification' or 'alldata' sheet"]
[{"$nulls":3},"Double-Clicking in column E (name) gives an intensity plot (with standard deviations) for that metabolite"]
[{"$nulls":3},"Double-Clicking in column D (Isomers) gives information about the isomers in the database"]
[{"$nulls":3},"Double-Clicking in column F (confidence) gives information from the 'identification' sheet"]
[{"$nulls":3},"Double-Clicking in column I allows you to plot individual sample intensities"]
[{"$nulls":3},"*To speed up viewing data you may set Excel's calculation to 'manual' (Formulas >> Calculation Options) - but be aware that you need to manually calculate if you make any changes. Some macros will automatically return calculation to 'Automatic' (Formulas >> Calculation Options)"]
[{"$nulls":3},"9. Assign BasePeaks"]
[{"$nulls":3},"This macro looks at your current 'Identification' and 'Rejected' sheets to update the information in the 'allBasePeaks' sheet to reflect any changes since the initial identification step, and annotates any 'related peaks' if the 'basepeak' itself could not be identified."]
[{"$nulls":3},"You may wish to use the allBasePeaks sheet for untargeted statistical analysis. "]
[{"$nulls":3},"OTHER TOOLS"]
[{"$nulls":3},"Trim File Size: Deletes all non-essential data and removes non-essential formulas. Only use this if you are having trouble emailing your results to a collaborator"]
[{"$nulls":3},"Annotate DB: This allows you to easily add annotations to the database from another excel-readable file. Metabolite matching can be based on any column in the DB, but note that matches must be exact."]
[{"$nulls":3},"Annotate DB: You could also use this function to compare results from different files (basically it is a lookup/matching function between two files). "]
[{"$nulls":3},"SET TYPES:"]
[{"$nulls":3},"Type","RSD filter","Mindetections","Groups (blankfilter)","Maxintensity","IntensityComparison","DataExports","comment"]
[{"$nulls":3},"Blank","N","N","N","N","N","N"]
[{"$nulls":3},"Control",{"$nulls":6},"Base for Intensity comparisons"]
[{"$nulls":3},"Treatment",{"$nulls":6},"Initial 2-sample intensity comparison, and QC:RSD if no QC present"]
[{"$nulls":3},"Sample"]
[{"$nulls":3},"QC",null,"N","N","N","N","N"]
[{"$nulls":3},"Standards","N","N","N","N","N","N"]
[{"$nulls":3},"Exclude","N","N","N","N","N","N","data is kept in the matrix on all sheets"]
[{"$nulls":3},"KNOWN BUGS:"]
[{"$nulls":3},"The Excel 'sort' function may malfunction on the identification page, use the orange 'sort' button on the appropriate page instead."]
[{"$nulls":3},"NOTES:"]
[{"$nulls":3},"Isotope search macro looks within RT window for related peaks"]
[{"$nulls":3},"Isotope search result is the ratio of the isotope peak to the unlabelled peak. "]
[{"$nulls":3},"Mzmine input format requires column A = m/z, column B = RT (mins), peak areas in any other set of adjacent columns (macro looks for a heading with the suffix \"peak area\")"]
[{"$nulls":3},"Other input format (eg. from MetAlign or other pre-processor) can be manually entered onto the MZmatch sheet in the following format: column A = corrected mass (i.e. m/z - 1.007276), column B = RT (secs), peak intensities in adjacent columns starting from column C, other data may be included in columns to the right."]
[{"$nulls":3},"Description of columns in Identification, Rejected, Alldata and allBasepeaks sheets"]
[{"$nulls":3},"•A: Neutral exact mass (from mzMatch)"]
[{"$nulls":3},"•B: Retention Time (from mzMatch) in minutes"]
[{"$nulls":3},"•C: Formula from DB with closest match to mass (if within ppm window) (NB: Green background means there is a larger isomeric peak identified in this dataset. Yellow means >10-fold larger, orange >100-fold, Red >1000-fold)"]
[{"$nulls":3},"•D: Number of isomers in DB with this exact formula"]
[{"$nulls":3},"•E: Metabolite name: best match from DB for this mass and RT (bold type if there is a standard RT for this metabolite in the DB)"]
[{"$nulls":3},"•F: Confidence level (arbitrary out of 10) according to parameters on ‘settings’ sheet"]
[{"$nulls":3},"•G: Records whether the metabolite is in a ‘preferred database’ (from DB)"]
[{"$nulls":3},"•H: Map: the general area of metabolism for this metabolite (usually from KEGG)"]
[{"$nulls":3},"      NOTE: columns G & H can be changed by choosing a different header in cell G1 or H1"]
[{"$nulls":3},"•I:  Mass error (in ppm) from nearest match in DB"]
[{"$nulls":3},"•J: RT error relative to authentic standard (name is bold) or predicted RT as % of RT (NB: where no predicted RT exists in database the cell is coloured red)"]
[{"$nulls":3},"•K: altppm: mass error for the next closest mass in the DB (if within ppm window) - if font is red it is a double-charged match, if background is coloured it is an adduct match - see settings D36:F38 for adduct colours "]
[{"$nulls":3},"•L: Groups: records which sample groups have significant peaks detected for this metabolite (peaks > blanks,  and RSD < RSDfilter)"]
[{"$nulls":3},"•M: BP: Basepeak (if identified) for that peak (from mzMatch: largest co-eluting peak with correlated peak shape and intensity trend across samples) NB: this doesn't update when other identifications are changed to a different isomer."]
[{"$nulls":3},"•N: Mzdiff: mass difference between this peak and the basepeak "]
[{"$nulls":3},"•O: relation.ship: relationship to the basepeak (according to mzMatch)"]
[{"$nulls":3},"•P: addfrag: common adduct, isotope, fragment or neutral-loss: based on filters and formulas the 'Fragments' sheet. Possible complex adducts of larger co-eluting peaks (in duplicatepeaks window) are also annotated here. Care: a 'complex adduct' may sometimes be the parent of two larger fragment ions! "]
[{"$nulls":3},"•Q: % error of detected C13-isotope intensity from the theoretical C13-isotope intensity (note: this relies on filtered peaks, and does not go back to the raw data)"]
[{"$nulls":3},"•R: Related Peaks: A list of common related peaks (isotopes, multi-charged, adducts, fragments) that the macro has detected for this metabolite."]
[{"$nulls":3},"•S: RSD (Relative Standard Deviation) for QC samples (or for Treatment group if no QC is assigned)"]
[{"$nulls":3},"•T: Maximum RSD for all included sample groups"]
[{"$nulls":3},"•U: Maximum intensity from all included samples"]
[{"$nulls":3},"•V: Relation.id (from mzMatch)"]
[{"$nulls":3},"•W: Peak Intensity ratio for mean of ‘treatment’ group vs mean of ‘control’ group"]
[{"$nulls":3},"•X: P-value for unpaired T-test between  ‘treatments’ and ‘controls’"]
[{"$nulls":3},"•Y: Adduct of formula match to mass (ie H, Na, double-charge, etc)"]
[{"$nulls":3},"•Z: Polarity (In combined files the first-named polarity is that with the biggest peak. All sample intensities in combined file are taken from the polarity with the biggest peak for each metabolite)"]
[{"$nulls":3},"•AA: Number of detected peaks in included groups"]
[{"$nulls":3},"Description of columns in Comparison sheet"]
[{"$nulls":3},"•A: Neutral exact mass (from mzMatch)"]
[{"$nulls":3},"•B: Retention Time (from mzMatch) in minutes"]
[{"$nulls":3},"•C: Formula from DB with closest match to mass (if within ppm window) (NB: Green background means there is a larger isomeric peak identified in this dataset. Yellow means >10-fold larger, orange >100-fold, Red >1000-fold)"]
[{"$nulls":3},"•D: Number of isomers in DB with this exact formula"]
[{"$nulls":3},"•E: Metabolite name: best match from DB for this mass and RT (bold type if there is a standard RT for this metabolite in the DB)"]
[{"$nulls":3},"•F: Confidence level (arbitrary out of 10) according to parameters on ‘settings’ sheet"]
[{"$nulls":3},"•G: Map: the general area of metabolism for this metabolite (usually from KEGG)"]
[{"$nulls":3},"•H: Pathway: list of biochemical pathways for this metabolite (usually from KEGG)"]
[{"$nulls":3},"•I: Groups: records which sample groups have significant peaks detected for this metabolite (peaks > blanks,  and RSD < RSDfilter)"]
[{"$nulls":3},"      NOTE: columns G,H & I can be changed by choosing a different header in cell G1, H1 or I1"]
[{"$nulls":3},"•J-#: Mean intensity of each included group relative to the 'control' group (as set when the 'Comparison' macro was run). Significant (ttest) values are in bold. "]
[{"$nulls":3},"•NEXT #: P-values for unpaired t-test between each included group and the control"]
[{"$nulls":3},"•NEXT #: Mean Intensity for each included group"]
[{"$nulls":3},"•NEXT #: Standard deviation for each included group"]
[{"$nulls":3},"•NEXT #: Relative Standard deviation for each included group"]
[{"$nulls":3},"•NEXT #: Fisher ratio for each included group, relative to the control group"]
[{"$nulls":3},"•LAST: Correlation order: Sort by this column to sort by correlation of intensity trends across the sample groups"]
[{"$nulls":3},"•ADDITIONAL: Additional columns are added every time you sort by correlation of intensity trends relative to a specific metabolite"]
[{"$nulls":3},"Shortcuts by double-clicking in columns of Identification sheet"]
[{"$nulls":3},"•Column A: (Mass) Plots the mass spectrum for all co-eluting peaks. Red peaks are RelatedPeaks (from mzMatch). Hover mouse over lines to get annotation information."]
[{"$nulls":3},"•Column B: (Retention Time) Quick link to look at EIC for a specific RAW file in Xcalibur, or to produce EIC(s) of this mass from a peakml file "]
[{"$nulls":3},"•Column C: (Formula) Checks all possible adducts for formulas, then gives option to copy a mass for you to paste into either Xcalibur or Chemspider search engine, or run a process in R to find possible chemical formulae. "]
[{"$nulls":3},"•Column D: (Isomers) Shows a list of Isomers in DB with this exact formula, also shows % Retention time error, databases and pathways (from DB)"]
[{"$nulls":3},"•Column E: (name) Single-Click gives a dropdown list enables you to select any isomer from the DB with the selected formula (data in columns F:J will change depending on this selection)"]
[{"$nulls":3},"•Column E: (name) Plots a graph of intensities for each sample"]
[null,"ColumnG Hyperlink",null,"•Column G: (PreferredDB) - if Hyperlinks activated - searches chemspider for the metabolite name (search engine can be changed in the hyperlinks table, eg Pubchem or Google)"]
[null,"Hyperlinks Table",null,"•Column H: (DB) - if Hyperlinks activated - searches KEGG for the KEGG ID# (search engine can be changed in the hyperlinks table, eg Metacyc or Lipidmaps)"]
[{"$nulls":3},"•Column J: (RT%err) Shows a list of Isomers in DB with this exact formula, also shows % Retention time error, databases and pathways (same as Column D)"]
[{"$nulls":3},"•Column K: (altPPM) Shows information about metabolites with the alternate formula that gives this ppm error"]
[{"$nulls":3},"•Column W: (TvsCTRL) Plots a graph of intensities for each sample on a log scale"]
[{"$nulls":3},"Shortcuts by clicking in columns of Rejected sheet"]
[{"$nulls":3},"Most columns are the same as Identification Sheet (see above)"]
[{"$nulls":3},"•Column F: (Confidence) Looks to see if this metabolite has been detected in the 'Identification' Sheet. If present the retention time of each peak is shown. "]
[{"$nulls":3},"Shortcuts by clicking in columns of allBasepeaks sheet"]
[{"$nulls":3},"Most columns are the same as Identification Sheet (see above)"]
[{"$nulls":3},"Shortcuts by clicking in columns of Comparison sheet"]
[{"$nulls":3},"•Columns A to E: (Retention Time & Isomers) same as Identification Sheet (see above)"]
[{"$nulls":3},"•Column F: (Confidence) Gives all the information about this metabolite from the 'Identification' sheet."]
[null,"ColumnG Hyperlink",null,"•Column G: (Map) - if Hyperlinks activated - searches for metabolite in chemspider (search engine can be changed in the hyperlinks table, eg Pubchem or Google)"]
[null,"Hyperlinks Table",null,"•Column H: (Pathway) - if Hyperlinks activated - searches for metabolite in online databases according to the column heading (as specified in the hyperlinks table)"]
[{"$nulls":3},"•Column I: (Groups) Gives a plot of individual sample intensities.  "]
[{"$nulls":3},"FAQ"]
[{"$nulls":3},"POLARITY"]
[{"$nulls":3},"The polarity is automatically corrected by mzMatch.R during the peak picking process, and all masses that appear in the Template are corrected neutral masses. The polarity setting is  useful for combining positive and negative mode data, and for the quicklink to Xcalibur qualbrowser EICs. (i.e. whether to add or subtract a proton to get from neutral mass back to m/z). "]
[{"$nulls":3},"Note: Due to the automatic polarity correction by mzMatch, the masses of cations in the database have been corrected by one proton. (eg. The mass of choline in the DB is 103, rather than actual mass of 104). "]
[{"$nulls":3},"Why is it SLOW, can it run FASTER?"]
[{"$nulls":3},"R:"]
[{"$nulls":3},"The peak-picking process in XCMS is quite slow, this can be left to run overnight if you have many samples. The speed of mzmatch.R functions and Excel macros will depend on the number of samples, number of detected peaks, and your computer speed.  Speed can be improved by applying tighter filters earlier in the process (eg. Peak picking parameters, RSD filter, detections filter and Intensity filter), however this may cause loss of some peaks of interest. "]
[{"$nulls":3},"Excel:"]
[{"$nulls":3},"Visualisation of results in Excel can be slow if there are many active formulas. Try turning automatic calculation off (in Excel >> Formulas >> Calculation Options >> Manual), or de-activating Hyperlinks by hitting the orange button on 'Identification' and 'Comparison' sheets. Alternatively you could remove formulas from the 'Rejected' sheet by selecting all cells and using Copy, Paste Values.  "]
[{"$nulls":3},"Running the ‘Trim file size’ macro will remove much extra information, primarily from 'alldata' and 'DB'. The purpose is to reduce filesize for emailing, but it may help with running speed as well. "]
[{"$nulls":3},"R scripts don't run on my computer"]
[{"$nulls":3},"1. You need to agree to the popup box to allow Excel to load R on your computer. "]
[null,"Computer speed setting",null,"2. If R is too slow to load the script can occasionally be pasted before it has initialised. Usually this only happens the first time you load R (try repeating the step). Otherwise, change the setting in cell E44 so that the macro knows to wait longer for your computer to load R. "]
[{"$nulls":3},"TROUBLESHOOTING"]
[null,"mzMatch Forum",null,"All questions regarding XCMS and mzMatch.R should be directed to the appropriate online forums:"]
[null,"XCMS Forum"]
[{"$nulls":3},"If any functions are not performing correctly, save your work and try re-starting Excel (or Windows). "]
[{"$nulls":3},"If you have read all this documentation and are still having difficulties, please contact:"]
[{"$nulls":3},"Darren Creek"]
[{"$nulls":3},"darren.creek@glasgow.ac.uk"]

{"sheet":"DB","index":9,"n_rows":41639,"n_cols":62,"rows_kept":2250,"cut":true,"bounds":{"rows_first":1000,"rows_last":250,"rows_between":1000,"halvings":1}}
["SMID#","searchmass","Formula","Metabolite","sRT","cRT","Central","Map","DB","Pathway","KEGGpath","KEGGid#","Lmid#","HMDBID#","MetacycID#","CAS#","CHEBI#","METLIN#","InchiKEY","SMILES","logP","logD (3.5)","pos (9)","neg (9)","ROTATABLE BONDS","AROMATIC RINGS","Phosphates","HBD/MW","MW","HBD","HBA","cation","pKaB1","pKaB2","pKaB3","pKaB4","pKaB5","anion","pKaA1","pKaA2","pKaA3","pKaA4","pKaA5","pKaA6","pKaA7","pKaA8","logD (5.5)","logD (7.4)","logD (9)","Blank","PepID","Synonyms","Central","TrypDB","PbApicyc","PfalcDB","LeishDB","Tcruzi","HumanDB","Drosophila","Yeastcyc","Ecocyc"]
[1,0,"H","H+",null,null,"Central","Energy Metabolism","KEGG_Metacyc","Oxidative phosphorylation__Photosynthesis__Glyoxylate and dicarboxylate metabolism__Methane metabolism","map00190+C00080","C00080",null,null,"PROTON","12408-02-5",5584,null,"GPRLSGONYQIRFK-UHFFFAOYSA-N","[H+]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},846.3,0,0,1,{"$nulls":17},0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[2,2.01565,"H2","Hydrogen",null,null,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glyoxylate and dicarboxylate metabolism__Methane metabolism","map00630+C00282","C00282",null,"HMDB01362","HYDROGEN-MOLECULE","1333-74-0",5785,null,"UFHFLCQGNIYNRP-UHFFFAOYSA-N","[H]",null,null,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},845.3,0,0,{"$nulls":18},0,null,"H2","Central","TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[3,6.00873,"Li","Li+",{"$nulls":4},"Metacyc_HMDB",{"$nulls":4},"HMDB05949","LI+",null,49713,null,"HBBGRARXTFLTSG-UHFFFAOYSA-N","[Li+]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},7.02,0,0,1,{"$nulls":17},0]
[4,8.00491,"Be","Be2+",{"$nulls":4},"Metacyc_HMDB",{"$nulls":4},"HMDB02387","CPD-1492",null,30502,null,"PWOSZCQLSAMRQW-UHFFFAOYSA-N","[Be++]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},9.01,0,0,1,{"$nulls":17},0]
[5,11.00931,"[B]3+","Boron",null,4,null,null,"HMDB",null,null,"C06266",null,"HMDB02386",null,"7440-42-8",27560,null,"FRWDHMWMHYXNLW-UHFFFAOYSA-N","[B+3]",0.33,0.33,{"v":3,"d":"3.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.0000"},10.81,0,0,3,{"$nulls":14},0.331,0.331,0.331,0,null,"B"]
[6,11.98699,"[Ti]4+","Titanium",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB01966",{"$nulls":4},"LCKIEQZJEYYRIY-UHFFFAOYSA-N","[Ti+4]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},47.95,0,0,1,{"$nulls":17},0]
[7,16.0313,"CH4","Methane",null,4,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism__Folate biosynthesis","map00680+C01438","C01438",null,"HMDB02714","CH4","74-82-8",6811,3190,"VNWKTOKETHGBQD-UHFFFAOYSA-N","C",1.08,1.08,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},16.03,0,0,{"$nulls":15},{"v":1.08,"d":"1.080"},{"v":1.08,"d":"1.080"},1.081,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[8,17.00274,"HO","HO-",{"$nulls":4},"KEGG_Metacyc_HMDB","m-cresol degradation __ sulfate reduction IV (dissimilatory) __ thiocyanate degradation II __ gallate degradation III (anaerobic) __ carbon tetrachloride degradation III",null,"C01328",null,"HMDB01039","OH","14280-30-9",5594,null,"XLYOFNOQVPJJNP-UHFFFAOYSA-M","[OH-]",-0.85,-0.85,{"v":1.584893192435992e-11,"d":"0.00"},{"v":1.0000001995261918,"d":"1.00"},0,0,0,0.059,17,1,1,null,-1.8,{"$nulls":4},{"v":1,"d":"1.00"},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":-0.85,"d":"-0.850"},{"v":-0.85,"d":"-0.850"},-0.852,0,null,"OH-",{"$nulls":9},"Ecocyc"]
[9,17.02655,"H3N","NH3",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Purine metabolism__Glutamate metabolism__Glycine, serine and threonine metabolism__Cyanoamino acid metabolism__Nitrogen metabolism","map00330+C00014","C00014",null,"HMDB00051","AMMONIA","7664-41-7",7434,3189,"QGZKDVFQNNGYKY-UHFFFAOYSA-N","N",-1.18,-3.88,{"v":0.44268836623770746,"d":"0.44"},{"v":0,"d":"0.00"},0,0,0,0.059,17.03,1,1,null,8.9,{"$nulls":13},{"v":-3.8,"d":"-3.800"},{"v":-2.63,"d":"-2.630"},-1.415,0,null,"Ammonia","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[10,17.02655,"H3N","NH4+",{"$nulls":4},"KEGG_Metacyc",null,null,"C01342",null,null,"AMMONIUM","14798-03-9",7435,null,"QGZKDVFQNNGYKY-UHFFFAOYSA-O","[NH4+]",-1.18,-3.88,{"v":1.4426883662377075,"d":"1.44"},{"v":0,"d":"0.00"},0,0,0,0.055,18.03,1,0,1,8.9,{"$nulls":13},{"v":-3.8,"d":"-3.800"},{"v":-2.63,"d":"-2.630"},-1.415,0,{"$nulls":5},"PfApicyc",null,null,"Humancyc_hsa",null,null,"Ecocyc"]
[11,18.01057,"H2O","H2O",null,null,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Oxidative phosphorylation__Photosynthesis__Carbon fixation__Riboflavin metabolism","map00190+C00001","C00001",null,"HMDB02111","WATER","7732-18-5",5585,3194,"XLYOFNOQVPJJNP-UHFFFAOYSA-N","O",-0.85,-0.85,{"v":0,"d":"0.00"},{"v":1.9952619168617918E-7,"d":"0.00"},0,0,0,0.056,18.01,1,1,{"$nulls":7},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":-0.85,"d":"-0.850"},{"v":-0.85,"d":"-0.850"},-0.852,0,null,"Water","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[12,18.9984,"F","Fluoride",null,4,null,null,"KEGG_Metacyc_HMDB",null,null,"C00742",null,"HMDB00662","F-","7782-41-4",5113,null,"KRHYYFGTRYWZRS-UHFFFAOYSA-M","[F-]",0.15,0.31,{"v":0,"d":"0.00"},{"v":1.9999984151093195,"d":"2.00"},0,0,0,{"v":0,"d":"0.000"},19,0,0,{"$nulls":6},{"v":1,"d":"1.00"},{"v":3.2,"d":"3.20"},{"$nulls":7},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},0.369,0,null,"F-Fluoride ion"]
[13,20.00623,"HF","Hydrofluoric acid",null,4,null,null,"KEGG",null,null,"C16487",{"$nulls":3},"7664-39-3",null,null,"KRHYYFGTRYWZRS-UHFFFAOYSA-N","F",0.15,0.31,{"v":0,"d":"0.00"},{"v":0.9999985208937996,"d":"1.00"},0,0,0,{"v":0,"d":"0.0000"},20.01,0,0,{"$nulls":7},3.17,{"$nulls":7},0.368,0.369,0.369,0,null,"Hydrogen fluoride_Fluoride"]
[14,21.98194,"Na","Sodium",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C01330",null,"HMDB00588","NA+","7440-23-5",9175,3192,"FKNQFGJONOIPTF-UHFFFAOYSA-N","[Na+]",-0.77,-0.77,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},22.99,0,0,1,{"$nulls":14},{"v":-0.77,"d":"-0.770"},{"v":-0.77,"d":"-0.770"},{"v":-0.77,"d":"-0.770"},0,null,"Na+",null,"TBR",{"$nulls":4},"hsa","dme"]
[15,22.47618,"[Zr]4+","Zirconium",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB01475",{"$nulls":4},"GBNDTYKAOXLLID-UHFFFAOYSA-N","[Zr+4]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},89.9,0,0,1,{"$nulls":17},0]
[16,22.97777,"Mg","Mg2+",{"$nulls":3},"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","chlorophyll a degradation __ superpathway of bacteriochlorophyll a biosynthesis __ chlorophyllide a biosynthesis I __ chlorophyllide a biosynthesis II",null,"C00305",null,"HMDB00547","MG+2",null,18420,null,"JLVVSXFLKOJNIY-UHFFFAOYSA-N","[Mg++]",-0.57,-0.57,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},23.99,0,0,1,{"$nulls":14},{"v":-0.57,"d":"-0.570"},{"v":-0.57,"d":"-0.570"},{"v":-0.57,"d":"-0.570"},0,null,"Magnesium",{"$nulls":6},"hsa"]
[17,25.97426,"Al","Al3+",null,4,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB01247","CPD-1484",null,49470,null,"REDXJYDRNCIFBQ-UHFFFAOYSA-N","[Al+3]",1.45,1.45,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},26.98,0,0,1,{"$nulls":14},{"v":1.45,"d":"1.450"},{"v":1.45,"d":"1.450"},{"v":1.45,"d":"1.450"},0]
[18,26.00307,"CN","Cyanide",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cyanoamino acid metabolism","map00460+C00177","C00177",null,"HMDB02084","HCN","57-12-5",3969,null,"XFXPMWWXUTWYJX-UHFFFAOYSA-N","[C-]#N",-0.35,-0.35,{"v":0,"d":"0.00"},{"v":1.240253073352042,"d":"1.24"},0,0,0,{"v":0,"d":"0.000"},26,0,1,{"$nulls":6},{"v":1,"d":"1.00"},{"v":9.5,"d":"9.50"},{"$nulls":7},{"v":-0.35,"d":"-0.350"},{"v":-0.34,"d":"-0.340"},-0.271,0,null,"Prussiate_CN-Cyano","Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc_hsa","dme",null,"Ecocyc"]
[19,26.01565,"C2H2","Acetylene",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation","map00625+C01548","C01548",null,null,"ACETYLENE","74-86-2",2419,null,"HSFWRNGVRCDJHI-UHFFFAOYSA-N","C#C",-0.01,-0.01,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},26.02,0,0,{"$nulls":15},{"v":-0.01,"d":"-0.010"},{"v":-0.01,"d":"-0.010"},-0.012,0,null,"Ethyne"]
[20,27.0109,"CHN","Hydrogen cyanide",{"$nulls":4},"KEGG_Metacyc","linamarin degradation __ amygdalin and prunasin degradation __ dhurrin degradation __ lotaustralin degradation __ ethylene biosynthesis from methionine __ L-cysteine degradation III __ thiosulfate disproportionation III (rhodanese) _cyanide detoxification",null,"C01326",null,null,"HCN","74-90-8",5786,null,"LELOWRISYMNNSU-UHFFFAOYSA-N","C#N",-0.35,-0.35,{"v":0,"d":"0.00"},{"v":0.24025307335204216,"d":"0.24"},0,0,0,{"v":0,"d":"0.000"},27.01,0,1,{"$nulls":7},{"v":9.5,"d":"9.50"},{"$nulls":7},{"v":-0.35,"d":"-0.350"},{"v":-0.34,"d":"-0.340"},-0.271,0,null,"HCN",null,"Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc_hsa","dme",null,"Ecocyc"]
[21,27.97693,"[Si]4+","Silicon",null,4,null,null,"HMDB",null,null,"C06263",null,"HMDB02175",null,"7440-21-3",27573,null,"RWMKKWXZFRMVPB-UHFFFAOYSA-N","[Si+4]",0.05,0.05,{"v":4,"d":"4.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.0000"},28.09,0,0,4,{"$nulls":14},0.045,0.045,0.045,0,null,"Si"]
[22,27.99492,"CO","CO",null,4,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","map00680+C00237","C00237",null,"HMDB01361","CARBON-MONOXIDE","630-08-0",3282,null,"UGFAIRIUMAVXCW-UHFFFAOYSA-N","[C]",0.15,0.15,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},12,0,0,{"$nulls":15},{"v":0.15,"d":"0.150"},{"v":0.15,"d":"0.150"},0.147,0,null,"Carbon monoxide","Central",null,null,"pfa","lma",null,"Humancyc",null,"Yeastcyc","Ecocyc"]
[23,28.00615,"N2","Nitrogen",null,4,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910+C00697","C00697",null,"HMDB01371","NITROGEN-MOLECULE","7727-37-9",7593,null,"IJGRMHOSHXDMSA-UHFFFAOYSA-N","N#N",0.31,0.31,{"v":0.44268836623770746,"d":"0.44"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},28.01,0,2,null,8.9,{"$nulls":13},{"v":0.31,"d":"0.310"},{"v":0.31,"d":"0.310"},0.312,0,null,"N2","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[24,28.0313,"C2H4","Ethylene",null,4,"Central","Amino Acid Metabolism","KEGG_Metacyc","Methionine metabolism__Tetrachloroethene degradation","map00270+C06547","C06547",null,null,"ETHYLENE-CMPD","74-85-1",4899,null,"VGGSQFUCUMXWEO-UHFFFAOYSA-N","C=C",1.11,1.11,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},28.03,0,0,{"$nulls":15},{"v":1.11,"d":"1.110"},{"v":1.11,"d":"1.110"},1.107,0,null,null,"Central","TBR","Pbcyc","pfa","lma","tcr","hsa","dme"]
[25,29.02655,"CH3N","imino-group",{"$nulls":4},"Metacyc",{"$nulls":5},"IMINO-GROUP",{"$nulls":3},"TWNLKGNZJNNACK-UHFFFAOYSA-N","C=N",-0.58,-3.87,{"v":0.9992063022218307,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.034,29.03,1,1,null,12.1,{"$nulls":13},{"v":-3.87,"d":"-3.870"},{"v":-3.85,"d":"-3.850"},-3.397,0]
[26,29.97555,"[Sn]4+","Tin",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB01960",{"$nulls":4},"SYRHIZPPCHMRIT-UHFFFAOYSA-N","[Sn+4]",-0.5,-0.5,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},119.9,0,0,1,{"$nulls":14},{"v":-0.5,"d":"-0.500"},{"v":-0.5,"d":"-0.500"},{"v":-0.5,"d":"-0.500"},0]
[27,29.99799,"NO","Nitric oxide",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Nitrogen metabolism","map00330+C00533","C00533",null,"HMDB03378","NITRIC-OXIDE","10102-43-9",7583,6912,"MWUXSHHQAYIFBG-UHFFFAOYSA-N","[N]=O",-0.7,-0.7,{"v":1.2589254117925812E-12,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},30,0,1,null,-2.9,{"$nulls":13},{"v":-0.7,"d":"-0.700"},{"v":-0.7,"d":"-0.700"},-0.703,0,null,"NO_Nitrogen monoxide","Central","TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[28,30.01057,"CH2O","Formaldehyde",null,null,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","map00680+C00067","C00067",null,"HMDB01426","FORMALDEHYDE","50-00-0",5142,3198,"WSFSSNUMVMOOMR-UHFFFAOYSA-N","C=O",-0.47,-0.47,{"v":3.1622776601683783E-16,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},30.01,0,1,null,-6.5,{"$nulls":13},{"v":-0.47,"d":"-0.470"},{"v":-0.47,"d":"-0.470"},-0.467,0,null,"Methanal_Oxomethane_Oxomethylene_Methylene oxide_Formalin","Central","TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[29,30.04695,"C2H6","ethane",null,4,null,null,"Metacyc","ethiin degradation",{"$nulls":4},"CPD-9312",null,42266,null,"OTMSDBZUPAUEDD-UHFFFAOYSA-N","CC",1.3,1.35,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},30.05,0,0,{"$nulls":15},{"v":1.35,"d":"1.350"},{"v":1.35,"d":"1.350"},1.353,0]
[30,30.97376,"P","Phosphorus",null,4,null,null,"HMDB",null,null,"C06262",null,"HMDB01315",null,"7723-14-0",28659,null,"XYFCBTPGUUZFHI-UHFFFAOYSA-N","[P]",{"v":0.3,"d":"0.30"},{"v":0.3,"d":"0.30"},{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.0000"},30.97,0,0,{"$nulls":15},{"v":0.3,"d":"0.300"},{"v":0.3,"d":"0.300"},{"v":0.3,"d":"0.300"},0,null,"P"]
[31,31.0422,"CH5N","Methylamine",null,null,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","map00680+C00218","C00218",null,"HMDB00164","METHYLAMINE","74-89-5",6864,3767,"BAVYZALUXZFZLV-UHFFFAOYSA-N","CN",-0.63,-3.66,{"v":0.9264124438824264,"d":"0.93"},{"v":0,"d":"0.00"},0,0,0,0.032,31.04,1,1,null,10.1,{"$nulls":13},{"v":-3.65,"d":"-3.650"},{"v":-3.15,"d":"-3.150"},-1.736,0,null,"Methanamine","Central",null,null,"pfa","lma"]
[32,31.97207,"S","Sulfur",null,null,"Central","Energy Metabolism","KEGG_HMDB","Sulfur metabolism","map00920+C00087","C00087",null,"HMDB00598",null,"7704-34-9",9350,null,null,"[S--]",-0.04,-0.04,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},31.97,0,0,{"$nulls":6},{"v":1,"d":"1.00"},{"$nulls":8},{"v":-0.06,"d":"-0.060"},{"v":-0.72,"d":"-0.720"},-1.213,0,null,"S_Sulfur, precipitated","Central",{"$nulls":3},"lma","tcr","hsa","dme"]
[33,31.98983,"O2","Oxygen",null,null,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Oxidative phosphorylation__Photosynthesis__Riboflavin metabolism","map00190+C00007","C00007",null,"HMDB01377","OXYGEN-MOLECULE","7782-44-7",7860,3195,"MYMOFIZGZYHOMD-UHFFFAOYSA-N","O=O",-0.28,-0.28,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},31.99,0,2,{"$nulls":15},{"v":-0.28,"d":"-0.280"},{"v":-0.28,"d":"-0.280"},-0.277,0,null,"O2","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[34,31.98983,"O2","O2.-",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C00704",null,"HMDB02168","SUPER-OXIDE",null,7710,null,"MXDZWXWHPVATGF-UHFFFAOYSA-N","[O][O-]",-0.36,-0.36,{"v":0,"d":"0.00"},{"v":1.9993694405116602,"d":"2.00"},0,0,0,{"v":0,"d":"0.000"},31.99,0,2,{"$nulls":6},{"v":1,"d":"1.00"},{"v":5.8,"d":"5.80"},{"$nulls":7},{"v":-0.54,"d":"-0.540"},{"v":-1.9,"d":"-1.900"},-2.678,0,null,"Superoxide anion_O2-",{"$nulls":6},"hsa","dme",null,"Ecocyc"]
[35,32.02622,"CH4O","Methanol",null,null,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism__Indole and ipecac alkaloid biosynthesis","map00680+C00132","C00132",null,"HMDB01875","METOH","67-56-1",6816,4201,"OKKJLVBELUTLKV-UHFFFAOYSA-N","CO",-0.52,-0.52,{"v":3.1622776601583793E-12,"d":"0.00"},{"v":1.5848929412725076E-7,"d":"0.00"},0,0,0,0.031,32.03,1,1,null,-2.5,{"$nulls":5},{"v":15.8,"d":"15.80"},{"$nulls":7},{"v":-0.52,"d":"-0.520"},{"v":-0.52,"d":"-0.520"},-0.519,0,null,"Methyl alcohol","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","hsa","dme"]
[36,32.03745,"H4N2","Hydrazine",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Drug metabolism - other enzymes","map00983+C05361","C05361",null,"HMDB12973","HYDRAZINE","302-01-2",5777,null,"OAKJQQAXSVQMHS-UHFFFAOYSA-N","NN",-1.03,-2.91,{"v":2.5112556326158797E-4,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.062,32.04,2,2,null,5.4,{"v":-6.9,"d":"-6.90"},{"$nulls":12},{"v":-1.29,"d":"-1.290"},{"v":-1.04,"d":"-1.040"},-1.034,0,{"$nulls":8},"hsa","dme"]
[37,32.47656,"[Te]4+","Tellurium",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB01854",{"$nulls":4},"LHBANKJAFPUZQV-UHFFFAOYSA-N","[Te+4]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},129.91,0,0,1,{"$nulls":17},0]
[38,33.02146,"H3NO","Hydroxylamine",null,null,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910+C00192","C00192",null,"HMDB03338","HYDROXYLAMINE","7803-49-8",5806,6894,"AVXURJPOCDRRFD-UHFFFAOYSA-N","NO",-0.74,-1.31,{"v":7.9432192520115522E-6,"d":"0.00"},{"v":2.5118864251999988E-9,"d":"0.00"},0,0,0,0.061,33.02,2,2,null,3.9,{"v":-8.7,"d":"-8.70"},{"$nulls":4},{"v":17.6,"d":"17.60"},{"$nulls":7},{"v":-0.75,"d":"-0.750"},{"v":-0.74,"d":"-0.740"},-0.741,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[39,33.98772,"H2S","Hydrogen sulfide",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism__Sulfur metabolism","map00270+C00283","C00283",null,"HMDB03276","HS","7783-06-04",5787,3193,"RWSOTUBLDIXVET-UHFFFAOYSA-N","S",-0.04,-0.04,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.029,33.99,1,0,{"$nulls":15},{"v":-0.06,"d":"-0.060"},{"v":-0.72,"d":"-0.720"},-1.213,0,null,"Hydrogen-sulfide_H2S_Sulfide","Central","Trypanocyc_TBR",null,"pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[40,34.00548,"H2O2","H2O2",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C00027",null,"HMDB03125","HYDROGEN-PEROXIDE","7722-84-1",5586,null,"MHAJPDPJQMAIIY-UHFFFAOYSA-N","OO",-0.45,-0.45,{"v":1.261914688960309e-13,"d":"0.00"},{"v":0.003156290239116878,"d":"0.00"},0,0,0,0.059,34.01,2,2,null,-4.2,{"v":-4.2,"d":"-4.20"},{"$nulls":4},{"v":11.5,"d":"11.50"},{"v":14.4,"d":"14.40"},{"$nulls":6},{"v":-0.45,"d":"-0.450"},{"v":-0.45,"d":"-0.450"},-0.449,0,null,"Hydrogen peroxide_Oxydol",{"$nulls":6},"hsa","dme"]
[41,34.02188,"CH3F","Fluoromethane",null,4,null,null,"KEGG",null,null,"C11147",{"$nulls":3},"593-53-3",5117,null,"NBVXSUQYWXRMNV-UHFFFAOYSA-N","CF",0.37,0.37,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},34.02,0,0,{"$nulls":15},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},0.373,0,null,"Methyl fluoride"]
[42,34.96885,"Cl","Chloride",null,4,null,null,"KEGG_Metacyc_HMDB","tetrachloroethene degradation __ 3,5-dichlorocatechol degradation __ 1,4-dichlorobenzene degradation __ chlorosalicylate degradation __ 3,4,6-trichlorocatechol degradation __ 3,4-dichlorocatechol degradation __ carbon tetrachloride degradation II",null,"C00115",null,"HMDB00492","CL-",null,3616,null,"VEXZGXHMUGYJMC-UHFFFAOYSA-M","[Cl-]",0.61,0.83,{"v":0,"d":"0.00"},{"v":2,"d":"2.00"},0,0,0,{"v":0,"d":"0.000"},34.97,0,0,{"$nulls":6},{"v":1,"d":"1.00"},{"v":-7,"d":"-7.00"},{"$nulls":7},{"v":0.83,"d":"0.830"},{"v":0.83,"d":"0.830"},0.833,0,null,"Chloride ion",{"$nulls":9},"Ecocyc"]
[43,35.97668,"HCl","HCl",null,4,null,null,"KEGG_Metacyc_HMDB","gamma-hexachlorocyclohexane degradation __ atrazine degradation I (aerobic) __ atrazine degradation III __ superpathway of atrazine degradation __ pentachlorophenol degradation __ 1,2-dichloroethane degradation __ carbon tetrachloride degradation I",null,"C01327",null,"HMDB02306","HCL","7647-01-0",5590,null,"VEXZGXHMUGYJMC-UHFFFAOYSA-N","Cl",0.61,0.83,{"v":0,"d":"0.00"},{"v":0.9999999999999999,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},35.98,0,0,{"$nulls":7},{"v":-7,"d":"-7.00"},{"$nulls":7},{"v":0.83,"d":"0.830"},{"v":0.83,"d":"0.830"},0.833,0,null,"Hydrochloric acid_Hydrogen chloride_Hydrochloride",null,"Trypanocyc",null,"PfApicyc",null,null,"Humancyc_hsa",null,null,"Ecocyc"]
[44,36.1896,"[Ta]5+","Tantalum",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB04143",{"$nulls":4},"WTKKCYNZRWIVKL-UHFFFAOYSA-N","[Ta+5]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},180.95,0,0,1,{"$nulls":17},0]
[45,37.95588,"K","Potassium",null,4,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB",null,null,"C00238",null,"HMDB00586","K+","7440-09-07",8345,3197,"NPYPAHLBTDXSSS-UHFFFAOYSA-N","[K+]",0.2,0.2,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},38.96,0,0,1,{"$nulls":14},{"v":0.2,"d":"0.200"},{"v":0.2,"d":"0.200"},{"v":0.2,"d":"0.200"},0,null,"K+",{"$nulls":6},"hsa"]
[46,38.95477,"Ca","Calcium",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C00076",null,"HMDB00464","CA+2","7440-70-2",3308,null,"BHPQYMZQTOCNFJ-UHFFFAOYSA-N","[Ca++]",-0.57,-0.57,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},39.96,0,0,1,{"$nulls":14},{"v":-0.57,"d":"-0.570"},{"v":-0.57,"d":"-0.570"},{"v":-0.57,"d":"-0.570"},0,null,"Ca2+",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[47,39.853,"CH3BN","cyanoborohydride",null,4,null,null,"Metacyc",{"$nulls":5},"CPD0-1399",{"$nulls":3},"IUDSCMPRPHGDII-UHFFFAOYSA-N","[B-]C#N",0.34,0.34,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},39.02802954,0,1,{"$nulls":15},0.338,0.338,0.338,0]
[48,40.0313,"C3H4","cyclopropene",null,4,null,null,"Metacyc","alliin degradation __ isoalliin degradation",{"$nulls":4},"CPD-9315",null,51205,null,"OOXWYYGXTJLWHA-UHFFFAOYSA-N","C1C=C1",0.93,0.97,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},40.03,0,0,{"$nulls":15},{"v":0.97,"d":"0.970"},{"v":0.97,"d":"0.970"},0.972,0]
[49,40.30127,"[Sb]3+","Antimony",null,4,null,null,"HMDB",{"$nulls":4},"HMDB04118",{"$nulls":4},"FAWGZAFXDJGWBB-UHFFFAOYSA-N","[Sb+3]",0.01,0.01,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},120.9,0,0,1,{"$nulls":14},{"v":0.01,"d":"0.010"},{"v":0.01,"d":"0.010"},0.006,0]
[50,42.0218,"CH2N2","Cyanamide",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Atrazine degradation","map00791+C01566","C01566",null,null,"CPD-657","420-04-2",3967,null,"XZMCDFZZKTWFGF-UHFFFAOYSA-N","NC#N",-0.64,-0.64,{"v":0,"d":"0.00"},{"v":0.012432735254442393,"d":"0.01"},0,0,0,0.024,42.02,1,2,{"$nulls":7},{"v":10.9,"d":"10.90"},{"$nulls":7},{"v":-0.65,"d":"-0.650"},{"v":-0.65,"d":"-0.650"},-0.645,0,null,"Carbodiimide"]
[51,42.04695,"C3H6","Propene",null,4,null,null,"KEGG_Metacyc","propylene degradation",null,"C11505",null,null,"PROPENE",null,8486,null,"QQONPFPTGQHPMA-UHFFFAOYSA-N","CC=C",1.49,1.49,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},42.05,0,0,{"$nulls":15},{"v":1.49,"d":"1.490"},{"v":1.49,"d":"1.490"},1.493,0]
[52,43.00581,"CHNO","Cyanate",null,null,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910+C01417","C01417",null,"HMDB02078","CPD-69","420-05-3",3968,4001,"XLJMAIOERFSOGZ-UHFFFAOYSA-N","OC#N",-0.54,-3.3,{"v":6.309573444801943e-19,"d":"0.00"},{"v":0.9999999974881135,"d":"1.00"},0,0,0,0.023,43.01,1,2,null,-9.2,{"$nulls":5},{"v":0.4,"d":"0.40"},{"$nulls":7},{"v":-3.53,"d":"-3.530"},{"v":-3.54,"d":"-3.540"},-3.537,0,null,"Cyanic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[53,43.01705,"HN3","azide",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-2841","26628-22-8",29449,null,"JUINSXZKUKVTMD-UHFFFAOYSA-N","N=N#N",-0.41,-0.41,{"v":9.999999999999001e-14,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.023,43.02,1,3,null,-4,{"$nulls":13},{"v":-0.41,"d":"-0.410"},{"v":-0.41,"d":"-0.410"},-0.406,0]
[54,43.0422,"C2H5N","Aziridine",{"$nulls":4},"KEGG_Metacyc",null,null,"C11687",null,null,"AZIRIDINE","151-56-4",2954,null,"NOWKCMXCCJGMRR-UHFFFAOYSA-N","C1CN1",-0.36,-3.58,{"v":0.09090909090909091,"d":"0.09"},{"v":0,"d":"0.00"},0,0,0,0.023,43.04,1,1,null,8,{"$nulls":13},{"v":-2.82,"d":"-2.820"},{"v":-1.09,"d":"-1.090"},-0.409,0]
[55,43.98983,"CO2","CO2",null,null,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Citrate cycle (TCA cycle)__Pentose phosphate pathway__Arginine and proline metabolism__Purine metabolism__Glutamate metabolism__Glycine, serine and threonine metabolism__Arginine and proline metabolism__Glyoxylate and dicarboxylate metabolism","map00020+C00011","C00011",null,"HMDB01967","CARBON-DIOXIDE","124-38-9",3283,3199,"CURLTUGMZLYLDI-UHFFFAOYSA-N","O=C=O",-0.28,-0.28,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},43.99,0,2,{"$nulls":15},{"v":-0.28,"d":"-0.280"},{"v":-0.28,"d":"-0.280"},-0.279,0,null,"Carbon dioxide","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[56,44.00106,"N2O","Nitrous oxide",null,null,"Central","Energy Metabolism","KEGG_Metacyc","Nitrogen metabolism","map00910+C00887","C00887",null,null,"NITROUS-OXIDE","10024-97-2",7598,null,"GQPLMRYTRLFLPF-UHFFFAOYSA-N","[O-][N+]#N",-0.22,-0.22,{"v":1.0000000000000002,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},44,0,3,1,-6.8,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":-0.22,"d":"-0.220"},{"v":-0.22,"d":"-0.220"},-0.221,0,null,"Dinitrogen monoxide_Dinitrogen oxide","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[57,44.02622,"C2H4O","Acetaldehyde",null,null,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycolysis / Gluconeogenesis__Phenylalanine metabolism__Benzoate degradation via hydroxylation__Aminophosphonate metabolism__Glycerophospholipid metabolism__Pyruvate metabolism","map00010+C00084","C00084",null,"HMDB00990","ACETALD","75-07-0",2383,3200,"IKHGUXGNUITLKF-UHFFFAOYSA-N","CC=O",-0.38,-0.38,{"v":1.258925411794166e-16,"d":"0.00"},{"v":3.162267660200002E-6,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},44.03,0,1,null,-6.9,{"$nulls":5},{"v":14.5,"d":"14.50"},{"$nulls":7},{"v":-0.38,"d":"-0.380"},{"v":-0.38,"d":"-0.380"},-0.382,0,null,"Ethanal","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[58,44.02622,"C2H4O","Ethylene oxide",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG","Tetrachloroethene degradation","map00625+C06548","C06548",{"$nulls":3},"75-21-8",4900,null,"IAYPIBMASNFSPL-UHFFFAOYSA-N","C1CO1",-0.05,-0.05,{"v":6.309573444801545e-14,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},44.03,0,1,null,-4.2,{"$nulls":13},{"v":-0.05,"d":"-0.050"},{"v":-0.05,"d":"-0.050"},-0.047,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[60,44.99765,"CHO2","[FA] fatty acid",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01010000",{"$nulls":36},0]
[61,45.02146,"CH3NO","Formamide",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cyanoamino acid metabolism__Nitrogen metabolism","map00460+C00488","C00488",null,"HMDB01536","FORMAMIDE","75-12-7",5143,4182,"ZHNUHDYFZUAESO-UHFFFAOYSA-N","NC=O",-1.08,-1.08,{"v":9.999999999e-11,"d":"0.00"},{"v":1.9952622751581667E-8,"d":"0.00"},0,0,0,0.022,45.02,1,1,null,-1,{"$nulls":5},{"v":16.7,"d":"16.70"},{"$nulls":7},{"v":-1.08,"d":"-1.080"},{"v":-1.08,"d":"-1.080"},-1.079,0,null,"Methanamide","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[62,45.05785,"C2H7N","Dimethylamine",null,null,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","map00680+C00543","C00543",null,"HMDB00087","DIMETHYLAMINE","124-40-3",4618,3758,"ROSDSFDQCJNGOL-UHFFFAOYSA-N","CNC",-0.19,-3.43,{"v":0.9693465699682845,"d":"0.97"},{"v":0,"d":"0.00"},0,0,0,0.022,45.06,1,1,null,10.5,{"$nulls":13},{"v":-3.43,"d":"-3.430"},{"v":-3.07,"d":"-3.070"},{"v":-1.72,"d":"-1.720"},0,null,"(CH3)2NH","Central",null,null,"pfa","lma",null,"Humancyc"]
[63,45.05785,"C2H7N","Ethylamine",{"$nulls":4},"KEGG_Metacyc_HMDB","atrazine degradation I (aerobic) __ superpathway of atrazine degradation",null,"C00797",null,"HMDB13231","ETHANAMINE","75-04-7",4897,null,"QUSNBJAOOMFDIB-UHFFFAOYSA-N","CCN",-0.27,-3.3,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},0,0,0,0.022,45.06,1,1,null,10.2,{"$nulls":13},{"v":-3.29,"d":"-3.290"},{"v":-2.89,"d":"-2.890"},-1.513,0]
[59,45.992904,"NO2","nitrogen dioxide",null,4,null,null,"Metacyc",{"$nulls":5},"NITROGEN-OXIDE","10102-44-0",29424,null,"OMBRFUXPXNIUCZ-UHFFFAOYSA-N","[O-][N+]=O",3.73,2.55,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},45.99,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":8},{"v":2.55,"d":"2.550"},{"v":2.55,"d":"2.550"},2.554,0]
[64,46.00548,"CH2O2","Formate",null,null,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Pyruvate metabolism__Glyoxylate and dicarboxylate metabolism__Methane metabolism__Nitrogen metabolism","map00620+C00058","C00058","LMFA01010040","HMDB00142","FORMATE","64-18-6",24081,3202,"BDAGIHXWWSANSR-UHFFFAOYSA-N","OC=O",-0.27,-0.34,{"v":0,"d":"0.00"},{"v":0.9999800477749495,"d":"1.00"},0,0,0,0.022,46.01,1,2,{"$nulls":7},{"v":4.3,"d":"4.30"},{"$nulls":7},{"v":-1.53,"d":"-1.530"},{"v":-3.26,"d":"-3.260"},-3.775,0,null,"Methanoic acid_Formic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[65,46.04187,"C2H6O","Ethanol",null,null,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycolysis / Gluconeogenesis","map00010+C00469","C00469",null,"HMDB00108","ETOH","64-17-5",4879,3203,"LFQSCWFLJHTTHZ-UHFFFAOYSA-N","CCO",-0.16,-0.16,{"v":6.309573444762132e-12,"d":"0.00"},{"v":3.1622775601683821E-8,"d":"0.00"},0,0,0,0.022,46.04,1,1,null,-2.2,{"$nulls":5},{"v":16.5,"d":"16.50"},{"$nulls":7},{"v":-0.16,"d":"-0.160"},{"v":-0.16,"d":"-0.160"},-0.162,0,null,"Ethyl alcohol_Methylcarbinol_Dehydrated ethanol","Central","TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[66,46.04187,"C2H6O","Methoxymethane",null,4,null,null,"KEGG",null,null,"C11144",{"$nulls":3},"115-10-6",6844,null,"LCGLNKUTAGEVQW-UHFFFAOYSA-N","COC",0.12,0.12,{"v":7.943282347242191E-14,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},46.04,0,1,null,-4.1,{"$nulls":13},{"v":0.13,"d":"0.130"},{"v":0.13,"d":"0.130"},0.125,0,null,"Dimethyl ether"]
[67,47.00073,"HNO2","Nitrite",null,4,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910+C00088","C00088",null,"HMDB02786","NITRITE","14797-65-0",7585,3201,"IOVCWXUNBOPUCH-UHFFFAOYSA-N","ON=O",0.17,-0.23,{"v":3.162277660167379E-13,"d":"0.00"},{"v":0.9999980047416661,"d":"1.00"},0,0,0,0.021,47,1,3,null,-3.5,{"$nulls":5},{"v":3.3,"d":"3.30"},{"$nulls":7},{"v":-1.8,"d":"-1.800"},{"v":-2.2,"d":"-2.200"},{"v":-2.21,"d":"-2.210"},0,null,null,"Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","hsa","dme",null,"Ecocyc"]
[68,47.00899,"BeF2","beryllium fluoride",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1230","7787-49-7",null,null,"JZKFIPKXQBZXMW-UHFFFAOYSA-L","[F-][Be++][F-]",null,null,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},844.3,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":11},0]
[69,47.03711,"CH5NO","o-methylhydroxylamine",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-7648",{"$nulls":3},"GMPKIPWJBDOURN-UHFFFAOYSA-N","CON",-0.15,-1.24,{"v":1.9952225050461358E-5,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.021,47.04,1,2,null,4.3,{"$nulls":13},{"v":-0.39,"d":"-0.390"},{"v":-0.36,"d":"-0.360"},-0.363,0]
[70,47.03711,"CH5NO","N-methylhydroxylamine",{"$nulls":4},"Metacyc",{"$nulls":5},"N-METHYLHYDROXYLAMINE",{"$nulls":3},"CPQCSJYYDADLCZ-UHFFFAOYSA-N","CNO",-0.63,-1.92,{"v":7.942651440015597E-5,"d":"0.00"},{"v":1.584893167342247E-8,"d":"0.00"},0,0,0,0.043,47.04,2,2,null,4.9,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":-0.61,"d":"-0.610"},{"v":-0.52,"d":"-0.520"},-0.517,0]
[71,48.00337,"CH4S","Methanethiol",null,4,null,null,"KEGG_Metacyc_HMDB","methionine degradation II __ dimethylsulfide degradation I __ superpathway of dimethylsulfone degradation __ methylthiopropionate degradation I (cleavage) __ superpathway of dimethylsulfoniopropionate degradation",null,"C00409",null,"HMDB03227","CPD-7671","74-93-1",6814,3204,"LSDPWZHWYPCBBB-UHFFFAOYSA-N","CS",0.84,0.84,{"v":3.9810717055349853E-19,"d":"0.00"},{"v":0.047726721034203834,"d":"0.05"},0,0,0,0.021,48,1,0,null,-9.4,{"$nulls":5},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":0.84,"d":"0.840"},{"v":0.84,"d":"0.840"},0.818,0,null,"Methylmercaptan",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[72,48.99284,"CNNa","NaCN",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1610",null,33192,null,"RTVFYQXEHKQMKO-UHFFFAOYSA-N","[Na+][C-]#N",null,null,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},848.3,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":11},0]
[73,49.93669,"V","V5+",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2010","22537-31-1",33003,null,"DIMMBYOINZRKMD-UHFFFAOYSA-N","[V+5]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},50.94,0,0,1,{"$nulls":17},0]
[74,49.99233,"CH3Cl","methyl chloride",null,4,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","carbon tetrachloride degradation I",{"$nulls":4},"CPD-845","74-87-3",36014,null,"NEHMKBQYUWJMIP-UHFFFAOYSA-N","CCl",0.88,0.84,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},49.99,0,0,{"$nulls":15},{"v":0.84,"d":"0.840"},{"v":0.84,"d":"0.840"},0.836,0]
[75,50.93324,"Cr","Cr+2",{"$nulls":4},"Metacyc",{"$nulls":5},"CR+2",null,33006,null,"UZEDIBTVIIJELN-UHFFFAOYSA-N","[Cr++]",-0.16,-0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},51.94,0,0,1,{"$nulls":14},{"v":-0.16,"d":"-0.160"},{"v":-0.16,"d":"-0.160"},-0.156,0]
[76,50.94396,"[V]3+","Vanadium",{"$nulls":4},"HMDB",null,null,"C06267",null,"HMDB02503",null,"7440-62-2",27698,null,"KOKKJWHERHSKEB-UHFFFAOYSA-N","[V+3]",{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},{"v":3,"d":"3.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.0000"},50.94,0,0,3,{"$nulls":14},{"v":0,"d":"0.000"},{"v":0,"d":"0.000"},{"v":0,"d":"0.000"},0,null,"V"]
[77,50.96377,"[ClO]-","Hypochlorite",null,4,null,null,"HMDB",{"$nulls":4},"HMDB01050",{"$nulls":3},"  .","WQYVRQLZKVEZGA-UHFFFAOYSA-N","[O-]Cl",0.32,0.32,{"v":9.99999999999999e-16,"d":"0.00"},{"v":1.9406490568972323,"d":"1.94"},0,0,0,{"v":0,"d":"0.000"},50.96,0,1,null,-6,{"$nulls":4},{"v":1,"d":"1.00"},{"v":7.8,"d":"7.80"},{"$nulls":7},{"v":0.32,"d":"0.320"},{"v":0.16,"d":"0.160"},-0.919,0]
[78,50.98758,"ClH2N","NH4Cl",null,4,null,null,"KEGG_Metacyc",null,null,"D01139",null,null,"NH4CL",{"$nulls":3},"NLXLAEXVIDQMFP-UHFFFAOYSA-N","NCl",0.3,0.02,{"v":6.3095730466947848E-8,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0.02,"d":"0.020"},50.99,1,1,null,1.8,{"$nulls":13},{"v":0.03,"d":"0.030"},{"v":0.03,"d":"0.030"},0.025,0]
[79,51.94051,"[Cr]3+","Chromium",{"$nulls":4},"HMDB",null,null,"C06268",null,"HMDB00599",null,"7440-47-3",28073,null,"BFGKITSFLPAWGI-UHFFFAOYSA-N","[Cr+3]",-0.16,-0.16,{"v":3,"d":"3.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.0000"},{"v":52,"d":"52.00"},0,0,3,{"$nulls":14},-0.156,-0.156,-0.156,0,null,"Cr"]
[80,53.02655,"C3H3N","Acrylonitrile",null,4,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Styrene degradation","map00643+C01998","C01998",null,null,"ACRYLONITRILE","107-13-1",2442,null,"NLHHRLWOUZZQLW-UHFFFAOYSA-N","C=CC#N",0.76,0.76,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},53.03,0,1,{"$nulls":15},{"v":0.76,"d":"0.760"},{"v":0.76,"d":"0.760"},0.758,0,null,"Propenenitrile_Vinyl cyanide"]
[81,53.93077,"Mn","Mn2+",{"$nulls":4},"KEGG_Metacyc_HMDB","Photosynthesis","map00195+C00034","C00034",null,"HMDB01333","MN+2","16397-91-4",29035,null,"PWHULOQIROXLJO-UHFFFAOYSA-N","[Mn++]",-0.16,-0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},54.94,0,0,1,{"$nulls":14},{"v":-0.16,"d":"-0.160"},{"v":-0.16,"d":"-0.160"},-0.156,0,null,"Manganese_Mn(II)_Mn(III)",{"$nulls":3},"pfa","lma","tcr","hsa","dme"]
[82,53.93077,"Mn","Mn+3",{"$nulls":4},"Metacyc",{"$nulls":5},"MN+3","14546-48-6",29041,null,"MMIPFLVOWGHZQD-UHFFFAOYSA-N","[Mn+3]",-0.16,-0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},54.94,0,0,1,{"$nulls":14},{"v":-0.16,"d":"-0.160"},{"v":-0.16,"d":"-0.160"},-0.156,0]
[83,54.01057,"C3H2O","2-Propyn-1-al",null,null,"Central","Carbohydrate Metabolism","KEGG_HMDB","Propanoate metabolism","map00640+C05985","C05985",null,"HMDB06803",null,null,1271,null,"IJNJLGFTSIAHEA-UHFFFAOYSA-N","C#CC=O",-0.06,-0.06,{"v":1.258925411794166e-16,"d":"0.00"},{"v":1.5848931922099222E-10,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},54.01,0,1,null,-6.9,{"$nulls":5},{"v":18.8,"d":"18.80"},{"$nulls":7},{"v":-0.06,"d":"-0.060"},{"v":-0.06,"d":"-0.060"},-0.059,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[84,54.04695,"C4H6","1,3-Butadiene",null,4,null,null,"KEGG_Metacyc",null,null,"C16450",null,null,"BUTADIENE","106-99-0",39478,null,"KAKZBPTYRLMSJV-UHFFFAOYSA-N","C=CC=C",1.66,1.63,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},54.05,0,0,{"$nulls":15},{"v":1.63,"d":"1.630"},{"v":1.63,"d":"1.630"},1.634,0]
[85,54.92767,"Fe","Fe2+",{"$nulls":4},"KEGG_Metacyc_HMDB","Porphyrin and chlorophyll metabolism","map00860+C14818","C14818",null,"HMDB00692","FE+2",null,29033,null,"CWYNVVGOOAEACU-UHFFFAOYSA-N","[Fe++]",-0.77,-0.77,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},55.93,0,0,1,{"$nulls":14},{"v":-0.77,"d":"-0.770"},{"v":-0.77,"d":"-0.770"},{"v":-0.77,"d":"-0.770"},0,null,"Fe(II)_Ferrous ion_Iron(2+)",null,"Trypanocyc","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[86,54.92767,"Fe","Fe3+",{"$nulls":4},"KEGG_Metacyc_HMDB","Porphyrin and chlorophyll metabolism","map00860+C14819","C14819",null,"HMDB12943","FE+3",null,29034,null,"VTLYFUHAOXGGBS-UHFFFAOYSA-N","[Fe+3]",-0.77,-0.77,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},55.93,0,0,1,{"$nulls":14},{"v":-0.77,"d":"-0.770"},{"v":-0.77,"d":"-0.770"},{"v":-0.77,"d":"-0.770"},0,null,"Fe(III)_Ferric ion_Iron(3+)",null,"Trypanocyc",null,"pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[87,55.0422,"C3H5N","propionitrile",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-8860",{"$nulls":3},"FVSKHRXBFJPNKK-UHFFFAOYSA-N","CCC#N",0.3,0.54,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},55.04,0,1,{"$nulls":15},{"v":0.54,"d":"0.540"},{"v":0.54,"d":"0.540"},0.535,0]
[88,55.95751,"OCa","Calcium oxide",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C13140",{"$nulls":3},"1305-78-8",31344,null,"ODINCKMPIJJUCX-UHFFFAOYSA-N","O=[Ca]",-0.85,-0.85,{"v":6.309573440820871e-10,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},55.96,0,1,null,-0.2,{"$nulls":13},{"v":-0.85,"d":"-0.850"},{"v":-0.85,"d":"-0.850"},-0.851,0,null,"Lime"]
[89,55.96645,"HOK","Potassium hydroxide",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C12568",{"$nulls":3},"1310-58-3",32035,null,"KWYUFKZDYYNOTN-UHFFFAOYSA-M","[OH-].[K+]",-0.85,-0.85,{"v":1,"d":"1.00"},{"v":1.0000001995261918,"d":"1.00"},0,0,0,0.018,55.97,1,1,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":-0.85,"d":"-0.850"},{"v":-0.85,"d":"-0.850"},-0.852,0]
[91,56.02622,"C3H4O","2-Propyn-1-ol",null,null,"Central","Carbohydrate Metabolism","KEGG","Propanoate metabolism","map00640+C05986","C05986",{"$nulls":3},"107-19-7",1272,null,"TVDSBUOJIPERQY-UHFFFAOYSA-N","OCC#C",-0.37,-0.37,{"v":1.9952623149684847E-13,"d":"0.00"},{"v":2.5118233373599877E-5,"d":"0.00"},0,0,0,0.018,56.03,1,1,null,-3.7,{"$nulls":5},{"v":13.6,"d":"13.60"},{"$nulls":7},{"v":-0.37,"d":"-0.370"},{"v":-0.37,"d":"-0.370"},-0.373,0,null,"Prop-2-yn-1-ol_Prop-2-yne-1-ol_Prop-2-in-1-ol_1-Hydroxy-2-propyne_1-Propyn-3-ol_1-Propyn-3-yl alcohol_2-Propynol_2-Propynyl alcohol_3-Hydroxy-1-propyne_3-Propynol_Ethynylcarbinol_NA 1986_Propargyl alcohol_Propynyl alcohol","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[90,56.02622,"C3H4O","Acrolein",null,4,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Drug metabolism - cytochrome P450","map00982+C01471","C01471",null,null,"ACROLEIN","107-02-8",2434,null,"HGINCPLSRVDWNT-UHFFFAOYSA-N","C=CC=O",0.37,0.37,{"v":5.011872336272463e-14,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},56.03,0,1,null,-4.3,{"$nulls":13},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},0.374,0,null,"Acrylaldehyde_Acrylic aldehyde_Propenal",{"$nulls":6},"hsa","dme"]
[92,56.92807,"Ni","Ni2+",null,4,null,null,"KEGG_Metacyc_HMDB","factor 430 biosynthesis",null,"C00291",null,"HMDB02457","NI+2",null,49786,null,"PXHVJJICTQNCMI-UHFFFAOYSA-N","[Ni++]",0.16,0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},57.94,0,0,1,{"$nulls":14},{"v":0.16,"d":"0.160"},{"v":0.16,"d":"0.160"},0.156,0,null,"Nickel",{"$nulls":6},"hsa","dme"]
[93,57.05785,"C3H7N","Cyclopropylamine",{"$nulls":4},"KEGG_Metacyc","N-cyclopropylmelamine degradation",null,"C14150",null,null,"CPD-7406","765-30-0",null,null,"HTJDQJBWANPRPF-UHFFFAOYSA-N","NC1CC1",-0.16,-3.19,{"v":0.9264124438824264,"d":"0.93"},{"v":0,"d":"0.00"},0,0,0,0.018,57.06,1,1,null,10.1,{"$nulls":13},{"v":-3.18,"d":"-3.180"},{"v":-2.67,"d":"-2.670"},-1.252,0]
[94,57.92592,"Co","Co2+",null,4,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","adenosylcobalamin biosynthesis II (late cobalt incorporation) __ adenosylcobalamin biosynthesis I (early cobalt insertion)",null,"C00175",null,"HMDB00608","CO+2","22541-53-3",48828,null,"XLJKHNWPARRRJB-UHFFFAOYSA-N","[Co++]",0.23,0.23,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},58.93,0,0,1,{"$nulls":14},{"v":0.23,"d":"0.230"},{"v":0.23,"d":"0.230"},{"v":0.23,"d":"0.230"},0,null,"Cobalt",{"$nulls":6},"hsa","dme"]
[95,57.92592,"Co","Co1+",null,4,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB00608","CO+1","7440-48-4",27638,null,"BFVNPAKTAJENJQ-UHFFFAOYSA-N","[Co+]",0.23,0.23,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},58.93,0,0,1,{"$nulls":14},{"v":0.23,"d":"0.230"},{"v":0.23,"d":"0.230"},{"v":0.23,"d":"0.230"},0]
[96,57.92592,"Co","Co3+",null,4,null,null,"Metacyc",{"$nulls":5},"CO+3","22541-63-5",49415,null,"JAWGVVJVYSANRY-UHFFFAOYSA-N","[Co+3]",0.23,0.23,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},58.93,0,0,1,{"$nulls":14},{"v":0.23,"d":"0.230"},{"v":0.23,"d":"0.230"},{"v":0.23,"d":"0.230"},0]
[97,57.95862,"ClNa","sodium chloride(aq)",{"$nulls":4},"Metacyc",{"$nulls":5},"NACL",null,26710,null,"FAPWRFPIFSIZLT-UHFFFAOYSA-M","[Na+][Cl-]",-0.87,-0.87,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},57.96,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":8},{"v":-0.87,"d":"-0.870"},{"v":-0.87,"d":"-0.870"},-0.866,0]
[98,58.00548,"C2H2O2","Glyoxal",{"$nulls":4},"KEGG_Metacyc",null,null,"C14448",null,null,"CPD-8887","107-22-2",null,null,"LEQAOMBKQFMDFZ-UHFFFAOYSA-N","O=CC=O",null,null,{"v":1.584893192461111E-17,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},58.01,0,2,null,-7.8,{"$nulls":13},{"v":0,"d":"0.000"},{"v":0,"d":"0.000"},-0.004,0,null,"Oxalaldehyde_1,2-Ethanedione"]
[99,58.04187,"C3H6O","Acetone",null,4,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Synthesis and degradation of ketone bodies__Propanoate metabolism","map00072+C00207","C00207",null,"HMDB01659","ACETONE","67-64-1",2398,3745,"CSCPPACGZOOCGX-UHFFFAOYSA-N","CC(C)=O",0.11,0.11,{"v":6.309573444801943e-17,"d":"0.00"},{"v":3.162277660068379e-11,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},58.04,0,1,null,-7.2,{"$nulls":5},{"v":19.5,"d":"19.50"},{"$nulls":7},{"v":0.11,"d":"0.110"},{"v":0.11,"d":"0.110"},0.106,0,null,"Dimethyl ketone_2-Propanone","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[100,58.04187,"C3H6O","Propanal",null,4,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism__Toluene and xylene degradation","map00561+C00479","C00479",null,"HMDB03366","CPD-665","123-38-6",8468,6906,"NBBJYMSMWIIQGU-UHFFFAOYSA-N","CCC=O",0.32,0.32,{"v":1.258925411794166e-16,"d":"0.00"},{"v":7.9432760376743888E-7,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},58.04,0,1,null,-6.9,{"$nulls":5},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":0.32,"d":"0.320"},{"v":0.32,"d":"0.320"},0.319,0,null,"Propionaldehyde","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[101,58.04187,"C3H6O","Allyl alcohol",null,4,null,null,"KEGG_Metacyc",null,null,"C02001",null,null,"ALLYL-ALCOHOL","107-18-6",2604,null,"XXROGKLTLUQVRX-UHFFFAOYSA-N","OCC=C",0.21,0.21,{"v":5.0118723362475955E-12,"d":"0.00"},{"v":6.309573046694798E-8,"d":"0.00"},1,0,0,0.017,58.04,1,1,null,-2.3,{"$nulls":5},{"v":16.2,"d":"16.20"},{"$nulls":7},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.213,0,null,"2-Propen-1-ol"]
[102,58.04187,"C3H6O","(R)-1,2-Epoxypropane",null,4,null,null,"KEGG_Metacyc","propylene degradation",null,"C11506",null,null,"R-12-EPOXYPROPANE","15448-47-2",302,null,"GOOHAUXETOMSMM-GSVOUGTGSA-N","C[C@@H]1CO1",0.37,0.37,{"v":6.309573444801545e-14,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},58.04,0,1,null,-4.2,{"$nulls":13},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},0]
[103,58.04187,"C3H6O","(S)-1,2-Epoxypropane",null,4,null,null,"KEGG_Metacyc","propylene degradation",null,"C11507",null,null,"S-12-EPOXYPROPANE","16088-62-3",369,null,"GOOHAUXETOMSMM-VKHMYHEASA-N","C[C@H]1CO1",0.37,0.37,{"v":6.309573444801545e-14,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},58.04,0,1,null,-4.2,{"$nulls":13},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},{"v":0.37,"d":"0.370"},0]
[104,58.98297,"CHNS","Thiocyanate",null,4,null,null,"KEGG_Metacyc_HMDB","L-cysteine degradation III __ thiosulfate disproportionation III (rhodanese) __ thiocyanate degradation I __ thiocyanate degradation II",null,"C01755",null,"HMDB01453","HSCN","463-56-9",9550,null,"ZMZDMBWJUHKJPS-UHFFFAOYSA-N","SC#N",0.51,-0.63,{"v":0,"d":"0.00"},{"v":0.9999999968377223,"d":"1.00"},0,0,0,0.017,58.98,1,1,{"$nulls":7},{"v":0.5,"d":"0.50"},{"$nulls":7},{"v":-0.64,"d":"-0.640"},{"v":-0.64,"d":"-0.640"},-0.637,0,null,"Thiocyanic acid",null,"Trypanocyc",null,"PfApicyc","Leishcyc",null,"Humancyc",null,"Yeastcyc","Ecocyc"]
[105,59.03711,"C2H5NO","Aminoacetaldehyde",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc","Taurine and hypotaurine metabolism","map00430+C06735","C06735",null,null,"CPD-1772",null,2647,null,"LYIIBVSRGJSHAV-UHFFFAOYSA-N","NCC=O",-1.31,-4.32,{"v":0.0593509431027676,"d":"0.06"},{"v":2.5118863684138391E-8,"d":"0.00"},1,0,0,0.017,59.04,1,2,null,7.8,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":16.6,"d":"16.60"},{"$nulls":7},{"v":-3.54,"d":"-3.540"},{"v":-1.86,"d":"-1.860"},-1.333,0,null,null,"Central",{"$nulls":5},"hsa","dme",null,"Ecocyc"]
[107,59.03711,"C2H5NO","Acetaldehyde oxime",null,null,"Central","Amino Acid Metabolism","KEGG_HMDB","Cyanoamino acid metabolism","map00460+C02658","C02658",null,"HMDB03656",null,null,2384,6972,"FZENGILVLUJGJX-NSCUHMNNSA-N","C\\C=N\\O",-0.37,-0.57,{"v":1.9952583339051162E-6,"d":"0.00"},{"v":3.152309183260212E-3,"d":"0.00"},0,0,0,0.017,59.04,1,2,null,3.3,{"$nulls":5},{"v":11.5,"d":"11.50"},{"$nulls":7},{"v":-0.38,"d":"-0.380"},{"v":-0.37,"d":"-0.370"},-0.374,0,null,"Aldoxime","Central",{"$nulls":5},"hsa","dme"]
[106,59.03711,"C2H5NO","Acetamide",{"$nulls":4},"KEGG_Metacyc",null,null,"C06244",null,null,"ACETAMIDE","60-35-5",2385,null,"DLFVBJFMPXGRIB-UHFFFAOYSA-N","CC(N)=O",-1.03,-1.03,{"v":5.011872336021526e-11,"d":"0.00"},{"v":1.9952622751581667E-8,"d":"0.00"},0,0,0,0.017,59.04,1,1,null,-1.3,{"$nulls":5},{"v":16.7,"d":"16.70"},{"$nulls":7},{"v":-1.03,"d":"-1.030"},{"v":-1.03,"d":"-1.030"},{"v":-1.03,"d":"-1.030"},0]
[108,59.03711,"C2H5NO","NMF",{"$nulls":4},"KEGG_HMDB",null,null,"C11489",null,"HMDB01122",null,"123-39-7",7438,null,"ATHHXGZTWNVVOU-UHFFFAOYSA-N","CNC=O",-0.86,-0.86,{"v":1.5848931922099222E-10,"d":"0.00"},{"v":3.1622775601683821E-8,"d":"0.00"},0,0,0,0.017,59.04,1,1,null,-0.8,{"$nulls":5},{"v":16.5,"d":"16.50"},{"$nulls":7},{"v":-0.86,"d":"-0.860"},{"v":-0.86,"d":"-0.860"},-0.855,0,null,"N-Methylformamide"]
[109,59.04835,"CH5N3","Guanidine",{"$nulls":4},"Metacyc_HMDB",{"$nulls":4},"HMDB01842","CPD0-1470","306-60-5",2514,6342,"ZRALSGWEFCBTJO-UHFFFAOYSA-N","NC(N)=N",-1.24,-3.65,{"v":0.9997488744373695,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.051,59.05,3,3,null,12.6,{"v":-3.2,"d":"-3.20"},{"$nulls":12},{"v":-3.65,"d":"-3.650"},{"v":-3.65,"d":"-3.650"},-3.622,0]
[110,59.0735,"C3H9N","Trimethylamine",null,4,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","map00680+C00565","C00565",null,"HMDB00906","TRIMETHYLAMINE","75-50-3",9732,3772,"GETQZCLCWQTVFV-UHFFFAOYSA-N","CN(C)C",0.19,-3.31,{"v":0.7992399910868981,"d":"0.80"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},59.07,0,1,null,9.6,{"$nulls":13},{"v":-3.21,"d":"-3.210"},{"v":-1.97,"d":"-1.970"},-0.486,0,null,"(CH3)3N_N,N-Dimethylmethanamine","Central",null,null,"pfa","lma",{"$nulls":4},"Ecocyc"]
[111,59.0735,"C3H9N","Isopropylamine",null,4,null,null,"KEGG_Metacyc","atrazine degradation III __ atrazine degradation I (aerobic) __ superpathway of atrazine degradation __ isopropylamine degradation",null,"C06748",null,null,"ISOPROPYLAMINE","75-31-0",6045,null,"JJWLVOIRVHMVIS-UHFFFAOYSA-N","CC(C)N",0.15,-2.89,{"v":0.9617134961177453,"d":"0.96"},{"v":0,"d":"0.00"},0,0,0,0.017,59.07,1,1,null,10.4,{"$nulls":13},{"v":-2.88,"d":"-2.880"},{"v":-2.58,"d":"-2.580"},-1.286,0,null,"2-Aminopropane_Monoisopropylamine_2-Propanamine"]
[112,59.0735,"C3H9N","propylamine",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-9379",null,39870,null,"WGYKZJWCGVVSQN-UHFFFAOYSA-N","CCCN",0.2,-2.78,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},1,0,0,0.017,59.07,1,1,null,10.2,{"$nulls":13},{"v":-2.77,"d":"-2.770"},{"v":-2.36,"d":"-2.360"},-0.979,0]
[113,59.96699,"COS","Carbonyl sulfide",null,4,null,null,"KEGG_Metacyc","carbon disulfide oxidation I (anaerobic) __ carbon disulfide oxidation II (aerobic) __ carbon tetrachloride degradation III __ thiocyanate degradation II",null,"C07331",null,null,"CARBONYL-SULFIDE","463-58-1",3402,null,"JJWKPURADFRFRB-UHFFFAOYSA-N","O=C=S",0.83,0.83,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},59.97,0,1,{"$nulls":15},{"v":0.83,"d":"0.830"},{"v":0.83,"d":"0.830"},0.833,0]
[114,60.02113,"C2H4O2","Acetate",null,null,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Glycolysis / Gluconeogenesis__Citrate cycle (TCA cycle)__Taurine and hypotaurine metabolism__Aminophosphonate metabolism__Selenoamino acid metabolism__Heparan sulfate biosynthesis__Pyruvate metabolism","map00010+C00033","C00033","LMFA01010002","HMDB00042","ACET","64-19-7",15366,3206,"QTBSBXVTEAMEQO-UHFFFAOYSA-N","CC(O)=O",-0.22,-0.26,{"v":0,"d":"0.00"},{"v":0.9999683782233667,"d":"1.00"},0,0,0,0.017,60.02,1,2,{"$nulls":7},{"v":4.5,"d":"4.50"},{"$nulls":7},{"v":-1.22,"d":"-1.220"},{"v":-3,"d":"-3.000"},-3.704,0,null,"Acetic acid_Ethanoic acid_Glacial acetic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[115,60.02113,"C2H4O2","Glycolaldehyde",null,null,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose and glucuronate interconversions__Glyoxylate and dicarboxylate metabolism__Vitamin B6 metabolism__Folate biosynthesis","map00040+C00266","C00266",null,"HMDB03344","GLYCOLALDEHYDE","141-46-8",5474,3205,"WGCNASOHLSPBMP-UHFFFAOYSA-N","OCC=O",-1.2,-1.2,{"v":7.943598575002529e-13,"d":"0.00"},{"v":6.309546223590193E-6,"d":"0.00"},1,0,0,0.017,60.02,1,2,null,-3.1,{"v":-7.5,"d":"-7.50"},{"$nulls":4},{"v":14.2,"d":"14.20"},{"v":19.9,"d":"19.90"},{"$nulls":6},{"v":-1.2,"d":"-1.200"},{"v":-1.2,"d":"-1.200"},-1.199,0,null,"Hydroxyacetaldehyde","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma","tcr","hsa","dme","Yeastcyc","Ecocyc"]
[116,60.03236,"CH4N2O","Urea",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Purine metabolism__Pyrimidine metabolism__Atrazine degradation","map00330+C00086","C00086",null,"HMDB00294","UREA","57-13-6",9888,6,"XSQUKJJJFZCRTK-UHFFFAOYSA-N","NC(N)=O",-1.36,-1.36,{"v":3.9810717055191206E-12,"d":"0.00"},{"v":1.9952619168617918E-7,"d":"0.00"},0,0,0,0.033,60.03,2,1,null,-2.4,{"$nulls":5},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":-1.36,"d":"-1.360"},{"v":-1.36,"d":"-1.360"},-1.364,0,null,"Carbamide","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[117,60.05752,"C3H8O","Propan-2-ol",null,4,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Propanoate metabolism","map00640+C01845","C01845",null,"HMDB00863","ISO-PROPANOL","67-63-0",8467,4192,"KFZMGEQAYNKOFK-UHFFFAOYSA-N","CC(C)O",0.25,0.25,{"v":1.584893192435992e-11,"d":"0.00"},{"v":5.0118723111538509E-9,"d":"0.00"},0,0,0,0.017,60.06,1,1,null,-1.8,{"$nulls":5},{"v":17.3,"d":"17.30"},{"$nulls":7},{"v":0.26,"d":"0.260"},{"v":0.26,"d":"0.260"},0.255,0,null,"2-Propanol_Isopropanol","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[118,60.05752,"C3H8O","Propane-1-ol",null,4,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism","map00561+C05979","C05979",null,"HMDB00820","PROPANOL","71-23-8",8472,5783,"BDERNNFJNOPAEC-UHFFFAOYSA-N","CCCO",0.36,0.36,{"v":9.9999999999e-12,"d":"0.00"},{"v":1.584893167342247E-8,"d":"0.00"},1,0,0,0.017,60.06,1,1,null,-2,{"$nulls":5},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":0.36,"d":"0.360"},{"v":0.36,"d":"0.360"},0.361,0,null,"Propanol_1-Propanol_Propan-1-ol_Propyl alcohol_1-Hydroxypropane_Ethylcarbinol_n-Propanol_n-Propyl alcohol_Optal_Osmosol extra_UN 1274","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[119,60.06875,"C2H8N2","ethylenediamine",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-3682","333-18-6",null,null,"PIICEJLVQHRZGT-UHFFFAOYSA-N","NCCN",-1.4,-7.36,{"v":0.8435634592824478,"d":"0.84"},{"v":0,"d":"0.00"},1,0,0,0.033,60.07,2,2,null,9.7,{"v":7,"d":"7.00"},{"$nulls":12},{"v":-5.91,"d":"-5.910"},{"v":-3.78,"d":"-3.780"},-2.191,0]
[120,60.99257,"CHO3","HCO3-",null,4,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","valine degradation I __ 2,4-dinitrotoluene degradation __ 4-toluenecarboxylate degradation __ biotin biosynthesis III __ biotin biosynthesis I __ incomplete reductive TCA cycle __ itaconate biosynthesis __ methylmalonyl pathway",null,"C00288",null,"HMDB00595","HCO3","144-55-8",5589,null,"BVKZGUZCCUSVTD-UHFFFAOYSA-M","OC([O-])=O",0.25,0.25,{"v":0,"d":"0.00"},{"v":2.0232460250389805,"d":"2.02"},0,0,0,0.016,60.99,1,3,{"$nulls":6},{"v":1,"d":"1.00"},{"v":6.1,"d":"6.10"},{"v":10.6,"d":"10.60"},{"$nulls":6},{"v":0.14,"d":"0.140"},{"v":-1.11,"d":"-1.110"},-2.607,0,null,"Bicarbonate_Hydrogencarbonate acid carbonate","Central","Trypanocyc_TBR","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[121,60.99862,"CH3NS","thioformamide",null,4,null,null,"Metacyc",{"$nulls":5},"THIOFORMAMIDE",{"$nulls":3},"CYEBJEDOHLIWNP-UHFFFAOYSA-N","NC=S",0.07,-1.56,{"v":0.9999999205671828,"d":"1.00"},{"v":0.9999999999999875,"d":"1.00"},0,0,0,0.016,61,1,0,null,16.1,{"$nulls":5},{"v":-4.9,"d":"-4.90"},{"$nulls":7},{"v":-1.56,"d":"-1.560"},{"v":-1.56,"d":"-1.560"},{"v":-1.56,"d":"-1.560"},0]
[122,61.01638,"CH3NO2","Carbamate",null,null,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910+C01563","C01563",null,"HMDB03551","CARBAMATE","463-77-4",3386,6950,"KXDHJXZQYSOELW-UHFFFAOYSA-N","NC(O)=O",-0.56,-0.7,{"v":0,"d":"0.00"},{"v":0.999992056780748,"d":"1.00"},0,0,0,0.033,61.02,2,2,{"$nulls":7},{"v":3.9,"d":"3.90"},{"$nulls":7},{"v":-2.14,"d":"-2.140"},{"v":-3.76,"d":"-3.760"},-4.074,0,null,"Carbamic acid_Aminoformic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[123,61.01638,"CH3NO2","nitromethane",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-8133",{"$nulls":3},"LYGJENNIWJXYER-UHFFFAOYSA-N","C[N+]([O-])=O",0.29,0.02,{"v":1,"d":"1.00"},{"v":1.8336624691834378,"d":"1.83"},0,0,0,{"v":0,"d":"0.000"},61.02,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":8.3,"d":"8.30"},{"$nulls":7},{"v":0.02,"d":"0.020"},{"v":-0.03,"d":"-0.030"},-0.751,0]
[124,61.05276,"C2H7NO","Ethanolamine",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Aminophosphonate metabolism__Glycerophospholipid metabolism","map00440+C00189","C00189",null,"HMDB00149","ETHANOL-AMINE","141-43-5",4880,3207,"HZAXFHJVJLSVMW-UHFFFAOYSA-N","NCCO",-1.32,-4.35,{"v":0.7992399910900604,"d":"0.80"},{"v":2.5118858005523962E-7,"d":"0.00"},1,0,0,0.033,61.05,2,2,null,9.6,{"v":-2.5,"d":"-2.50"},{"$nulls":4},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":-4.31,"d":"-4.310"},{"v":-3.42,"d":"-3.420"},-1.976,0,null,"Aminoethanol_2-Hydroxyethylamine","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[125,61.92233,"Cu","Cu+",null,4,null,null,"Metacyc",{"$nulls":5},"CU+",null,49552,null,"VMQMZMRVKUZKQL-UHFFFAOYSA-N","[Cu+]",0.16,0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},62.93,0,0,1,{"$nulls":14},{"v":0.16,"d":"0.160"},{"v":0.16,"d":"0.160"},0.156,0,{"$nulls":11},"Ecocyc"]
[126,61.98782,"[NO3]-","Peroxynitrite",null,4,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB02179","CPD0-1395",null,25941,null,"CMFNMSMUKZHDEY-UHFFFAOYSA-M","[O-]ON=O",0.32,0.32,{"v":3.4785054261852073E-15,"d":"0.00"},{"v":1.996034714380848,"d":"2.00"},1,0,0,{"v":0,"d":"0.000"},61.99,0,3,null,-5.5,{"v":-6.5,"d":"-6.50"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":6.6,"d":"6.60"},{"$nulls":7},{"v":0.28,"d":"0.280"},{"v":-0.58,"d":"-0.580"},-1.794,0]
[127,61.99233,"C2H3Cl","Vinyl chloride",null,4,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation","map00625+C06793","C06793",null,null,"VINYL-CHLORIDE","75-01-4",9990,null,"BZHJMEDXRYGGRV-UHFFFAOYSA-N","ClC=C",1.42,1.42,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},61.99,0,0,{"$nulls":15},{"v":1.42,"d":"1.420"},{"v":1.42,"d":"1.420"},1.424,0,null,"Chloroethylene",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[128,62.0004,"CH2O3","Carbonic acid",null,4,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910+C01353","C01353",null,"HMDB03538","H2CO3","463-79-6",3401,6944,"BVKZGUZCCUSVTD-UHFFFAOYSA-N","OC(O)=O",0.25,0.25,{"v":0,"d":"0.00"},{"v":1.0232460250389808,"d":"1.02"},0,0,0,0.032,62,2,3,{"$nulls":7},{"v":6.1,"d":"6.10"},{"v":10.6,"d":"10.60"},{"$nulls":6},{"v":0.14,"d":"0.140"},{"v":-1.11,"d":"-1.110"},-2.607,0,null,"Dihydrogen carbonate_H2CO3","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[129,62.01163,"H2N2O2","Hyponitrite",{"$nulls":4},"KEGG_Metacyc",null,null,"C01818",null,null,"CPD-1541","14448-38-5",5838,null,"NFMHSPWHNQRFNR-UHFFFAOYSA-N","ONN=O",-0.41,-0.41,{"v":3.987412900171476e-10,"d":"0.00"},{"v":0.6131393320332647,"d":"0.61"},1,0,0,0.032,62.01,2,3,null,-0.4,{"v":-3.2,"d":"-3.20"},{"v":-5.5,"d":"-5.50"},{"$nulls":3},{"v":8.8,"d":"8.80"},{"v":14.6,"d":"14.60"},{"$nulls":6},{"v":-0.41,"d":"-0.410"},{"v":-0.31,"d":"-0.310"},0.318,0,null,"Hyponitrous acid"]
[130,62.01679,"C2H3FO","Fluoroacetaldehyde",{"$nulls":4},"KEGG",null,null,"C15488",{"$nulls":3},"1544-46-3",null,null,"YYDWYJJLVYDJLV-UHFFFAOYSA-N","FCC=O",-0.31,-0.31,{"v":2.5118864315095718E-17,"d":"0.00"},{"v":0.003965285619152197,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},62.02,0,1,null,-7.6,{"$nulls":5},{"v":11.4,"d":"11.40"},{"$nulls":7},{"v":-0.31,"d":"-0.310"},{"v":-0.31,"d":"-0.310"},{"v":-0.31,"d":"-0.310"},0]
[131,62.01752,"BH3O3","borate",{"$nulls":4},"KEGG_Metacyc",null,null,"C12486",null,null,"BORATE",null,33118,null,"KGBXLFKZBHKPEV-UHFFFAOYSA-N","OB(O)O",-0.51,-0.51,{"v":1.503561700881807e-14,"d":"0.00"},{"v":0.6669332808505858,"d":"0.67"},0,0,0,0.048,62.02,3,3,null,-5.3,{"v":-5.3,"d":"-5.30"},{"v":-5.3,"d":"-5.30"},{"$nulls":3},{"v":8.7,"d":"8.70"},{"v":12.1,"d":"12.10"},{"v":15.8,"d":"15.80"},{"$nulls":5},{"v":-0.51,"d":"-0.510"},{"v":-0.53,"d":"-0.530"},-0.981,0,null,"Boric acid"]
[132,62.01902,"C2H6S","Dimethyl sulfide",null,4,null,null,"KEGG_Metacyc_HMDB","superpathway of dimethylsulfoniopropionate degradation __ dimethylsulfoniopropionate degradation I (cleavage) __ dimethylsulfoxide degradation __ superpathway of dimethylsulfone degradation __ dimethylsulfoniopropionate degradation II (cleavage) ",null,"C00580",null,"HMDB02303","CPD-7670","75-18-3",4611,6603,"QMMFVYPAHWMCMS-UHFFFAOYSA-N","CSC",1.22,1.22,{"v":1.2589254117941713E-19,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},62.02,0,0,null,-9.9,{"$nulls":13},{"v":1.22,"d":"1.220"},{"v":1.22,"d":"1.220"},1.224,0,null,"Methyl sulfide_Methyl thioether",{"$nulls":3},"PfApicyc",null,null,"Humancyc",null,null,"Ecocyc"]
[133,62.01902,"C2H6S","ethanethiol",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-10467",{"$nulls":3},"DNJIEGIFACGWOD-UHFFFAOYSA-N","CCS",0.88,1.09,{"v":3.162277660168379e-19,"d":"0.00"},{"v":0.059350943102767686,"d":"0.06"},0,0,0,0.016,62.02,1,0,null,-9.5,{"$nulls":5},{"v":10.2,"d":"10.20"},{"$nulls":7},{"v":1.09,"d":"1.090"},{"v":1.09,"d":"1.090"},1.067,0]
[134,62.03678,"C2H6O2","Ethylene glycol",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation__Glyoxylate and dicarboxylate metabolism","map00625+C01380","C01380",null,null,"GLYCOL","107-21-1",5473,null,"LYCAIKOWRPUZTN-UHFFFAOYSA-N","OCCO",-1.21,-1.21,{"v":3.990524629929803e-12,"d":"0.00"},{"v":1.6247013960491172E-6,"d":"0.00"},1,0,0,0.032,62.04,2,2,null,-2.7,{"v":-2.7,"d":"-2.70"},{"$nulls":4},{"v":14.8,"d":"14.80"},{"v":16.4,"d":"16.40"},{"$nulls":6},{"v":-1.21,"d":"-1.210"},{"v":-1.21,"d":"-1.210"},-1.209,0,null,"1,2-Ethanediol_Ethane-1,2-diol",null,"TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[135,62.92187,"Zn","Zn2+",null,4,null,null,"KEGG_Metacyc_HMDB",null,null,"C00038",null,"HMDB01303","ZN+2","7440-66-6",29105,null,"HCHKCACWOHOZIP-UHFFFAOYSA-N","[Zn++]",0.16,0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},63.93,0,0,1,{"$nulls":14},{"v":0.16,"d":"0.160"},{"v":0.16,"d":"0.160"},0.156,0,null,"Zinc_Zn(II)",{"$nulls":6},"hsa","dme"]
[136,62.9296,"Cu","Copper",null,4,null,null,"KEGG_Metacyc_HMDB",null,null,"C00070",null,"HMDB00657","CU+2","7440-50-8",3874,null,"RYGMFSIKBFXOCR-UHFFFAOYSA-N","[Cu++]",0.16,0.16,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},62.93,0,0,1,{"$nulls":14},{"v":0.16,"d":"0.160"},{"v":0.16,"d":"0.160"},0.156,0,null,"Cu+_Cu2+_Cu(II)",{"$nulls":6},"hsa",null,null,"Ecocyc"]
[137,62.99564,"HNO3","Nitrate",null,4,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Nitrogen metabolism","map00910+C00244","C00244",null,"HMDB02878","NITRATE","7697-37-2",7580,3208,"GRYLNZFGIOXLOG-UHFFFAOYSA-N","O[N+]([O-])=O",0.03,-2.35,{"v":1.0000000000000009,"d":"1.00"},{"v":1.9999999999601892,"d":"2.00"},0,0,0,0.016,63,1,3,1,-6.1,{"v":-10,"d":"-10.00"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":-1.4,"d":"-1.40"},{"$nulls":7},{"v":-2.35,"d":"-2.350"},{"v":-2.35,"d":"-2.350"},-2.348,0,null,"Nitric acid","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","hsa","dme",null,"Ecocyc"]
[138,63.9619,"O2S","Sulfur dioxide",null,4,"Central","Amino Acid Metabolism","KEGG_Metacyc","Cysteine metabolism","map00270+C09306","C09306",null,null,"SULFUR-DIOXIDE","7446-09-05",9351,null,"RAHZWNYVWXNFOC-UHFFFAOYSA-N","O=S=O",0.32,0.32,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},63.96,0,2,{"$nulls":15},{"v":0.32,"d":"0.320"},{"v":0.32,"d":"0.320"},0.317,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[139,63.97142,"HO2P","hypophosphite",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-3704","10039-56-2",44951,null,"GQZXNSPRSGFJLY-UHFFFAOYSA-M","OP=O",-0.59,-2.85,{"v":0,"d":"0.00"},{"v":0.9999999999999206,"d":"1.00"},0,0,0,0.016,63.97,1,2,{"$nulls":7},{"v":-4.1,"d":"-4.10"},{"$nulls":7},{"v":-2.85,"d":"-2.850"},{"v":-2.85,"d":"-2.850"},-2.851,0]
[140,64.96678,"CKN","potassium cyanide",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-7082",null,33191,null,"YUZRZFQHUCKACF-UHFFFAOYSA-N","[K+][C-]#N",null,null,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},847.3,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":11},0]
[141,65.98707,"H3O2P","Phosphinate",{"$nulls":3},"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C05339",null,null,"CPD-27","6303-21-5",8138,null,"ACVYVLVWPXVTIT-UHFFFAOYSA-N","[O-]P=O",-0.59,-2.85,{"v":0,"d":"0.00"},{"v":1.9999999999999205,"d":"2.00"},0,0,0,{"v":0,"d":"0.000"},62.96,0,2,{"$nulls":6},{"v":1,"d":"1.00"},{"v":-4.1,"d":"-4.10"},{"$nulls":7},{"v":-2.85,"d":"-2.850"},{"v":-2.85,"d":"-2.850"},-2.851,0,null,"Phosphinic acid_Hypophosphorous acid_Hyopophosphite"]
[142,67.0422,"C4H5N","crotononitrile",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-8861",{"$nulls":3},"NKKMVIVFRUYPLQ-UHFFFAOYSA-N","CC=CC#N",1.27,1.14,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},67.04,0,1,{"$nulls":15},{"v":1.14,"d":"1.140"},{"v":1.14,"d":"1.140"},1.144,0]
[143,67.96651,"HO2Cl","Chlorite",null,4,null,null,"KEGG_Metacyc_HMDB",null,null,"C01486",null,"HMDB02077","CHLORITE",null,3618,null,"QBWCMBCROVPCKQ-UHFFFAOYSA-N","O[Cl]=O",0.18,-2.2,{"v":0,"d":"0.00"},{"v":0.9999999999999749,"d":"1.00"},0,0,0,0.015,67.97,1,2,{"$nulls":7},{"v":-4.6,"d":"-4.60"},{"$nulls":7},{"v":-2.2,"d":"-2.200"},{"v":-2.2,"d":"-2.200"},-2.197,0]
[144,68.02622,"C4H4O","3-Butyn-1-al",null,null,"Central","Carbohydrate Metabolism","KEGG_HMDB","Butanoate metabolism","map00650+C06145","C06145",null,"HMDB06853",null,"52844-23-2",null,null,"OGQNOIVDVXRWRE-UHFFFAOYSA-N","O=CCC#C",-0.13,-0.13,{"v":6.309573444801943e-17,"d":"0.00"},{"v":6.309573046694798E-8,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},68.03,0,1,null,-7.2,{"$nulls":5},{"v":16.2,"d":"16.20"},{"$nulls":7},{"v":-0.13,"d":"-0.130"},{"v":-0.13,"d":"-0.130"},-0.127,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[145,68.02622,"C4H4O","Furan",null,4,null,null,"KEGG",null,null,"C14275",{"$nulls":3},"110-00-9",34767,null,"YLQBMQCUIZJEEH-UHFFFAOYSA-N","c1ccoc1",1.11,1.11,{"v":9.99999999999e-13,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},68.03,0,0,null,-3,{"$nulls":13},{"v":1.11,"d":"1.110"},{"v":1.11,"d":"1.110"},1.113,0]
[146,68.03745,"C3H4N2","Imidazole",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C01589",null,"HMDB01525","IMIDAZOLE-RING","288-32-4",5872,4190,"RAXXELZNTBOGNW-UHFFFAOYSA-N","N1C=CN=C1",-0.15,-0.74,{"v":0.009900990099009901,"d":"0.01"},{"v":3.9809132225250454E-5,"d":"0.00"},0,1,0,0.015,68.04,1,1,null,7,{"$nulls":5},{"v":13.4,"d":"13.40"},{"$nulls":7},{"v":-0.7,"d":"-0.700"},{"v":-0.24,"d":"-0.240"},-0.148,0,null,"Glyoxaline_1,3-Diazole"]
[147,68.03745,"C3H4N2","Pyrazole",null,4,null,null,"KEGG_Metacyc","beta-pyrazole-1-ylalanine biosynthesis",null,"C00481",null,null,"PYRAZOLE","288-13-1",8658,null,"WTKZEGDFNFYCGP-UHFFFAOYSA-N","N1C=CC=N1",0.28,0.26,{"v":1.5848929412725107E-7,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},0,1,0,0.015,68.04,1,1,null,2.2,{"$nulls":5},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":0.28,"d":"0.280"},{"v":0.28,"d":"0.280"},0.277,0,null,"1,2-Diazole"]
[148,68.0626,"C5H8","Isoprene",null,4,null,null,"KEGG_Metacyc",null,null,"C16521",null,null,"CPD-9436","78-79-5",35194,null,"RRHGJUQNOFWUDK-UHFFFAOYSA-N","CC(=C)C=C",1.81,1.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},68.06,0,0,{"$nulls":15},{"v":1.88,"d":"1.880"},{"v":1.88,"d":"1.880"},1.877,0,null,"2-Methyl-1,3-butadiene",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[149,69.05785,"C4H7N","1-Pyrroline",null,4,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","map00330+C15668","C15668",null,"HMDB12497","CPD-6124","5724-81-2",36781,null,"ZVJHJDDKYZXRJI-UHFFFAOYSA-N","C1CC=NC1",0.08,-3.33,{"v":0.3338605754168776,"d":"0.33"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},69.06,0,1,null,8.7,{"$nulls":13},{"v":-2.9,"d":"-2.900"},{"v":-1.21,"d":"-1.210"},-0.087,0,null,"3,4-Dihydro-2H-pyrrole","Central","Trypanocyc",{"$nulls":4},"Humancyc"]
[150,69.05785,"C4H7N","Isobutyronitrile",null,6.216665775460994,null,null,"KEGG_Metacyc","superpathway of linamarin and lotaustralin biosynthesis __ linamarin biosynthesis",null,"C02420",null,null,"CPD-4864","78-82-0",null,null,"LRDFRRGEGBBSRN-UHFFFAOYSA-N","CC(C)C#N",1.08,1.08,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},69.06,0,1,{"$nulls":15},{"v":1.08,"d":"1.080"},{"v":1.08,"d":"1.080"},1.078,0]
[151,70.00548,"C3H2O2","Propynoate",null,9.549013627634048,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","beta-Alanine metabolism__Propanoate metabolism","map00410+C00804","C00804",null,"HMDB06804","CPD-661","471-25-0",8503,4117,"UORVCLMRJXCDCP-UHFFFAOYSA-N","C#CC(O)=O",0.1,-1.42,{"v":0,"d":"0.00"},{"v":0.99999990000001,"d":"1.00"},0,0,0,0.014,70.01,1,2,{"$nulls":7},{"v":2,"d":"2.00"},{"$nulls":7},{"v":-3.12,"d":"-3.120"},{"v":-3.43,"d":"-3.430"},{"v":-3.43,"d":"-3.430"},0,null,"Propiolic acid_Acetylenecarboxylic acid_Acetylenemonocarboxylate","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[152,70.04187,"C4H6O","3-Butyn-1-ol",null,7.422047739456157,"Central","Carbohydrate Metabolism","KEGG","Butanoate metabolism","map00650+C06146","C06146",{"$nulls":3},"927-74-2",1460,null,"OTJZCIYGRUNXTP-UHFFFAOYSA-N","OCCC#C",-0.08,-0.08,{"v":6.309573444762132e-12,"d":"0.00"},{"v":5.0118720850840841E-8,"d":"0.00"},1,0,0,0.014,70.04,1,1,null,-2.2,{"$nulls":5},{"v":16.3,"d":"16.30"},{"$nulls":7},{"v":-0.09,"d":"-0.090"},{"v":-0.09,"d":"-0.090"},-0.085,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[153,70.04187,"C4H6O","crotonaldehyde",null,6.144988989406056,null,null,"Metacyc",{"$nulls":5},"CPD-7600",{"$nulls":3},"MLUCVPSAIODCQM-NSCUHMNNSA-N","CC=CC=O",0.52,0.76,{"v":7.943282347242191E-14,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},70.04,0,1,null,-4.1,{"$nulls":13},{"v":0.76,"d":"0.760"},{"v":0.76,"d":"0.760"},0.761,0]
[154,70.04187,"C4H6O","but-3-en-2-one",null,6.103522506473057,null,null,"Metacyc","DMNT biosynthesis",{"$nulls":4},"CPD-8847",null,48058,null,"FUSUHKVFWTUUBE-UHFFFAOYSA-N","CC(=O)C=C",1.13,0.86,{"v":1.995262314968843e-14,"d":"0.00"},{"v":1.2589254117783224E-11,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},70.04,0,1,null,-4.7,{"$nulls":5},{"v":19.9,"d":"19.90"},{"$nulls":7},{"v":0.86,"d":"0.860"},{"v":0.86,"d":"0.860"},0.863,0]
[155,70.0531,"C3H6N2","beta-Aminopropionitrile",null,11.22072764998468,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","beta-Alanine metabolism__Cyanoamino acid metabolism","map00410+C05670","C05670",null,"HMDB04101","BETA-AMINOPROPIONITRILE","151-18-8",10351,7017,"AGSPXMVUFBBBMO-UHFFFAOYSA-N","NCCC#N",-0.85,-3.87,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},1,0,0,0.014,70.05,1,2,null,10.2,{"$nulls":13},{"v":-3.12,"d":"-3.120"},{"v":-1.43,"d":"-1.430"},-0.882,0,null,"3-Aminopropiononitrile","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[156,70.0531,"C3H6N2","alpha-Aminopropiononitrile",null,8.014192400946191,"Central","Amino Acid Metabolism","KEGG","Cyanoamino acid metabolism","map00460+C05714","C05714",{"$nulls":4},10212,null,"UAMZETBJZRERCQ-UHFFFAOYSA-N","CC(N)C#N",-0.52,-3.3,{"v":0.003965285619152197,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.014,70.05,1,2,null,6.6,{"$nulls":13},{"v":-1.69,"d":"-1.690"},{"v":-0.59,"d":"-0.590"},-0.523,0,null,null,"Central","TBR",null,null,"lma","tcr","hsa","dme"]
[157,70.0531,"C3H6N2","2-pyrazoline",null,7.990866516694542,null,null,"Metacyc","beta-pyrazole-1-ylalanine biosynthesis",{"$nulls":4},"2-PYRAZOLINE",{"$nulls":3},"MCGBIXXDQFWVDW-UHFFFAOYSA-N","C1CC=NN1",-0.28,-1.67,{"v":3.9809132225250454E-5,"d":"0.00"},{"v":1.2589254117783224E-11,"d":"0.00"},0,0,0,0.014,70.05,1,2,null,4.6,{"$nulls":5},{"v":19.9,"d":"19.90"},{"$nulls":7},{"v":-0.56,"d":"-0.560"},{"v":-0.51,"d":"-0.510"},-0.504,0]
[158,70.07825,"C5H10","butylene",null,5.395678168267564,null,null,"Metacyc",{"$nulls":5},"CPD-9111",{"$nulls":3},"YWAKXRMUMFPDSH-UHFFFAOYSA-N","CCCC=C",2.27,2.38,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},70.08,0,0,{"$nulls":15},{"v":2.38,"d":"2.380"},{"v":2.38,"d":"2.380"},2.383,0]
[159,71.03711,"C3H5NO","Acrylamide",null,7.534454430565446,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Styrene degradation","map00643+C01659","C01659",null,"HMDB04296","ACRYLAMIDE","79-06-1",2441,null,"HRPVXLWXLXDGHG-UHFFFAOYSA-N","NC(=O)C=C",-0.27,-0.27,{"v":6.3095734049912264E-9,"d":"0.00"},{"v":1.9952622751581667E-8,"d":"0.00"},1,0,0,0.014,71.04,1,1,null,0.8,{"$nulls":5},{"v":16.7,"d":"16.70"},{"$nulls":7},{"v":-0.27,"d":"-0.270"},{"v":-0.27,"d":"-0.270"},-0.274,0,null,"2-Propenamide",null,"Trypanocyc"]
[160,71.0735,"C4H9N","3-Buten-1-amine",null,10.609697600279606,null,null,"KEGG",null,null,"C12244",{"$nulls":6},"ASVKKRLMJCWVQF-UHFFFAOYSA-N","NCCC=C",0.39,-2.64,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},2,0,0,0.014,71.07,1,1,null,10.2,{"$nulls":13},{"v":-2.63,"d":"-2.630"},{"v":-2.19,"d":"-2.190"},-0.802,0]
[161,71.0735,"C4H9N","pyrrolidine",null,13.740093085831571,null,null,"Metacyc",{"$nulls":5},"PYRROLIDINE","123-75-1",null,null,"RWRDLPDLKQPQOW-UHFFFAOYSA-O","C1CCNC1",0.12,-3.03,{"v":0.9960347143808478,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.014,71.07,1,1,null,11.4,{"$nulls":13},{"v":-3.03,"d":"-3.030"},{"v":-2.96,"d":"-2.960"},-2.132,0]
[162,72.00337,"C3H4S","thioacrolein",null,5.782780861392522,null,null,"Metacyc","alliin degradation",{"$nulls":4},"CPD-9293",{"$nulls":3},"GPRPXLGCWOJFQZ-UHFFFAOYSA-N","C=CC=S",1.39,1.71,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},72,0,0,{"$nulls":15},{"v":1.71,"d":"1.710"},{"v":1.71,"d":"1.710"},1.705,0]
[164,72.02113,"C3H4O2","Methylglyoxal",null,6.385640870856795,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Pyruvate metabolism","map00260+C00546","C00546",null,"HMDB01167","METHYL-GLYOXAL","78-98-8",6875,3211,"AIJULSRZWUXGPQ-UHFFFAOYSA-N","CC(=O)C=O",0.2,0.2,{"v":1e-17,"d":"0.00"},{"v":3.9810715470456727E-8,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},72.02,0,2,null,-8,{"$nulls":5},{"v":16.4,"d":"16.40"},{"$nulls":7},{"v":0.2,"d":"0.200"},{"v":0.2,"d":"0.200"},0.196,0,null,"Pyruvaldehyde_Pyruvic aldehyde_2-Ketopropionaldehyde_2-Oxopropanal","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[163,72.02113,"C3H4O2","Propenoate",null,8.729625794001874,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Styrene degradation","map00643+C00511","C00511","LMFA01030193",null,"ACRYLATE","79-10-7",8487,null,"NIXOWILDQLNWCW-UHFFFAOYSA-N","OC(=O)C=C",0.53,0.51,{"v":0,"d":"0.00"},{"v":0.9999498837883978,"d":"1.00"},1,0,0,0.014,72.02,1,2,{"$nulls":7},{"v":4.7,"d":"4.70"},{"$nulls":7},{"v":-0.32,"d":"-0.320"},{"v":-2.09,"d":"-2.090"},-2.926,0,null,"Acrylic acid_Acrylate_2-Propenoic acid_Vinylformic acid",null,"Trypanocyc"]
[165,72.02113,"C3H4O2","enolaldehyde",null,8.148878829211558,null,null,"Metacyc",{"$nulls":5},"CPD-10807",{"$nulls":4},"OC(=C)C=O",-0.73,-0.14,{"v":1.5011872336272704E-15,"d":"0.00"},{"v":0.9900990099009901,"d":"0.99"},1,0,0,0.014,72.02,1,2,null,-6,{"v":-6.3,"d":"-6.30"},{"$nulls":4},{"v":7,"d":"7.00"},{"$nulls":7},{"v":-0.16,"d":"-0.160"},{"v":-0.68,"d":"-0.680"},-2.119,0]
[166,72.02113,"C3H4O2","Malondialdehyde",null,7.247955995497682,null,null,"HMDB",{"$nulls":4},"HMDB06112",{"$nulls":4},"WSMYVTOQOOLQHP-UHFFFAOYSA-N","O=CCC=O",-0.65,-0.65,{"v":1.7433825117072217E-16,"d":"0.00"},{"v":0.995013121263312,"d":"1.00"},2,0,0,{"v":0,"d":"0.000"},72.02,0,2,null,-6.8,{"v":-7.8,"d":"-7.80"},{"$nulls":4},{"v":6.7,"d":"6.70"},{"$nulls":7},{"v":-0.68,"d":"-0.680"},{"v":-1.44,"d":"-1.440"},-2.913,0]
[167,72.05752,"C4H8O","Butanal",null,5.9502983216214425,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","map00650+C01412","C01412",null,"HMDB03543","BUTANAL","123-72-8",3233,6947,"ZTQSAGDEMFDKMZ-UHFFFAOYSA-N","CCCC=O",0.76,0.76,{"v":1.258925411794166e-16,"d":"0.00"},{"v":1.9952619168617918E-7,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},72.06,0,1,null,-6.9,{"$nulls":5},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":0.76,"d":"0.760"},{"v":0.76,"d":"0.760"},0.763,0,null,"Butyraldehyde","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[168,72.05752,"C4H8O","Methyl ethyl ketone",null,6.126215607051535,null,null,"KEGG_Metacyc_HMDB","lotaustralin degradation",null,"C02845",null,"HMDB00474","MEK","78-93-3",6858,5461,"ZWEHNKRNPOVVGH-UHFFFAOYSA-N","CCC(C)=O",0.81,0.81,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":1.9952623149290722E-11,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},72.06,0,1,null,-7.3,{"$nulls":5},{"v":19.7,"d":"19.70"},{"$nulls":7},{"v":0.81,"d":"0.810"},{"v":0.81,"d":"0.810"},0.807,0,null,"Ethyl methyl ketone_2-Butanone_MEK"]
[169,72.05752,"C4H8O","isobutanal",null,6.103926101778713,null,"Amino Acid Metabolism","Metacyc","valine degradation II",{"$nulls":4},"CPD-7000",null,48943,null,"AMIMRNSIRUDHCM-UHFFFAOYSA-N","CC(C)C=O",0.61,0.86,{"v":9.999999999999999e-17,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},72.06,0,1,null,-7,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":0.86,"d":"0.860"},{"v":0.86,"d":"0.860"},0.862,0]
[170,72.05752,"C4H8O","Tetrahydrofuran",null,6.455471700593123,null,null,"HMDB",{"$nulls":4},"HMDB00246",{"$nulls":4},"WYURNTSHIVDZCO-UHFFFAOYSA-N","C1CCOC1",0.53,0.53,{"v":7.943282347242191E-14,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},72.06,0,1,null,-4.1,{"$nulls":13},{"v":0.53,"d":"0.530"},{"v":0.53,"d":"0.530"},{"v":0.53,"d":"0.530"},0]
[171,72.06875,"C3H8N2","pyrazolidine",null,9.475269469757471,null,null,"Metacyc","beta-pyrazole-1-ylalanine biosynthesis",{"$nulls":4},"PYRAZOLIDINE",null,33138,null,"USPWKWBDZOARPV-UHFFFAOYSA-N","C1CNNC1",-0.31,-2.95,{"v":6.3055948843989329E-4,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.028,72.07,2,2,null,5.8,{"v":-4,"d":"-4.00"},{"$nulls":12},{"v":-1.18,"d":"-1.180"},{"v":-0.71,"d":"-0.710"},-0.698,0]
[172,72.0939,"C5H12","n-pentane",null,5.304815350057158,null,null,"Metacyc",{"$nulls":5},"CPD-9285",null,37830,null,"OFBQJSOFQDEBGM-UHFFFAOYSA-N","CCCCC",2.49,2.69,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},72.09,0,0,{"$nulls":15},{"v":2.69,"d":"2.690"},{"v":2.69,"d":"2.690"},2.687,0]
[173,73.01638,"C2H3NO2","Iminoglycine",null,10.8538400423763,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Thiamine metabolism","map00730+C15809","C15809",null,null,"CPD-12279","4472-12-02",53647,null,"TVMUHOAONWHJBV-UHFFFAOYSA-N","OC(=O)C=N",-0.77,-0.69,{"v":1.9952583339051162E-6,"d":"0.00"},{"v":0.999992056780748,"d":"1.00"},1,0,0,0.027,73.02,2,3,null,3.3,{"$nulls":5},{"v":3.9,"d":"3.90"},{"$nulls":7},{"v":-1.97,"d":"-1.970"},{"v":-3.45,"d":"-3.450"},-3.644,0,null,"Iminoacetic acid",{"$nulls":3},"pfa","lma",null,"hsa","dme"]
[174,73.05276,"C3H7NO","Aminoacetone",null,8.053763163164449,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C01888","C01888",null,"HMDB02134","AMINO-ACETONE","298-08-8",2648,6502,"BCDGQXUMWHRQCB-UHFFFAOYSA-N","CC(=O)CN",-0.82,-3.83,{"v":0.05935094310276759,"d":"0.06"},{"v":5.0118723111538509E-9,"d":"0.00"},1,0,0,0.014,73.05,1,2,null,7.8,{"v":-7.8,"d":"-7.80"},{"$nulls":4},{"v":17.3,"d":"17.30"},{"$nulls":7},{"v":-3.08,"d":"-3.080"},{"v":-1.39,"d":"-1.390"},-0.847,0,null,"1-Amino-2-propanone","Central","Trypanocyc_TBR","Pbcyc","pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[176,73.05276,"C3H7NO","beta-Aminopropion aldehyde",null,11.2427043355512,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","beta-Alanine metabolism","map00410+C05665","C05665",null,"HMDB01106","CPD-6082",{"$nulls":3},"PCXDJQZLDDHMGX-UHFFFAOYSA-N","NCCC=O",-1.07,-4.1,{"v":0.8336624691834379,"d":"0.83"},{"v":6.3095336343360749E-6,"d":"0.00"},2,0,0,0.014,73.05,1,2,null,9.7,{"v":-7.5,"d":"-7.50"},{"$nulls":4},{"v":14.2,"d":"14.20"},{"$nulls":7},{"v":-4.07,"d":"-4.070"},{"v":-3.28,"d":"-3.280"},-1.826,0,null,null,"Central","Trypanocyc_TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[175,73.05276,"C3H7NO","N,N-Dimethylformamide",null,7.0262406286498456,null,null,"KEGG_Metacyc_HMDB",null,null,"C03134",null,"HMDB01888","CPD-581","68-12-2",7076,null,"ZMXDDKWLCZADIW-UHFFFAOYSA-N","CN(C)C=O",-0.63,-0.63,{"v":2.5118864308786246E-10,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},73.05,0,1,null,-0.6,{"$nulls":13},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},-0.632,0,null,"N,N-Dimethylmethanamide_DMF"]
[177,73.05276,"C3H7NO","Acetone oxime",null,7.594861239044917,null,null,"KEGG_Metacyc",null,null,"C01995",null,null,"ACETONE-OXIME","127-06-0",2400,null,"PXAJQJMDEXJWFB-UHFFFAOYSA-N","CC(C)=NO",0.12,-0.07,{"v":1.5848906805786636E-6,"d":"0.00"},{"v":1.5823852808017176E-3,"d":"0.00"},0,0,0,0.014,73.05,1,2,null,3.2,{"$nulls":5},{"v":11.8,"d":"11.80"},{"$nulls":7},{"v":0.11,"d":"0.110"},{"v":0.12,"d":"0.120"},0.115,0,null,"Acetoxime"]
[178,73.05276,"C3H7NO","L-2-aminopropionaldehyde",null,8.097223287912804,null,null,"Metacyc","isopropylamine degradation",{"$nulls":4},"CPD-9375",{"$nulls":3},"QPMCUNAXNMSGTK-VKHMYHEASA-O","CC(N)C=O",-0.95,-3.76,{"v":0.09090909090909094,"d":"0.09"},{"v":9.9999999000000018E-9,"d":"0.00"},1,0,0,0.014,73.05,1,2,null,8,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":17,"d":"17.00"},{"$nulls":7},{"v":-3.17,"d":"-3.170"},{"v":-1.47,"d":"-1.470"},-0.783,0]
[179,73.05276,"C3H7NO","propionamide",null,7.568331274080979,null,null,"Metacyc",{"$nulls":5},"PROPIONAMIDE",null,45422,null,"QLNJFJADRCOGBJ-UHFFFAOYSA-N","CCC(N)=O",-0.4,-0.33,{"v":9.999999999e-11,"d":"0.00"},{"v":1.2589253959452396E-8,"d":"0.00"},1,0,0,0.014,73.05,1,1,null,-1,{"$nulls":5},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":-0.33,"d":"-0.330"},{"v":-0.33,"d":"-0.330"},{"v":-0.33,"d":"-0.330"},0]
[180,73.064,"C2H7N3","Methylguanidine",null,23.192827297534667,null,null,"KEGG_Metacyc_HMDB","creatinine degradation III",null,"C02294",null,"HMDB01522","CPD-593","471-29-4",6876,3768,"CHJJGSNFBQVOTG-UHFFFAOYSA-N","CNC(N)=N",-0.96,-3.37,{"v":0.9998415359215304,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,0.041,73.06,3,3,null,12.8,{"v":-0.9,"d":"-0.90"},{"$nulls":12},{"v":-3.38,"d":"-3.380"},{"v":-3.37,"d":"-3.370"},-3.356,0]
[181,73.08915,"C4H11N","2-Methylpropanamine",null,10.949980168309715,null,null,"KEGG_Metacyc",null,null,"C02787",null,null,"CPD-630","78-81-9",1211,null,"KDSNLYIMUZNERS-UHFFFAOYSA-N","CC(C)CN",0.62,-2.41,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},1,0,0,0.014,73.09,1,1,null,10.2,{"$nulls":13},{"v":-2.41,"d":"-2.410"},{"v":-2.01,"d":"-2.010"},-0.635,0,null,"2-Methyl-1-propanamine_Isobutylamine"]
[182,73.08915,"C4H11N","butylamine",null,10.33176037908723,null,null,"Metacyc",{"$nulls":5},"BUTYLAMINE","109-73-9",null,null,"HQABUPZFAYXKJW-UHFFFAOYSA-O","CCCCN",0.59,-2.33,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},2,0,0,0.014,73.09,1,1,null,10.2,{"$nulls":13},{"v":-2.33,"d":"-2.330"},{"v":-1.91,"d":"-1.910"},-0.527,0]
[183,73.08915,"C4H11N","sec-butylamine",null,11.194584966942525,null,null,"Metacyc",{"$nulls":5},"CPD-3627","13952-84-6",null,null,"BHRZNVHARXXAHW-UHFFFAOYSA-N","CCC(C)N",0.61,-2.36,{"v":0.9617134961177453,"d":"0.96"},{"v":0,"d":"0.00"},1,0,0,0.014,73.09,1,1,null,10.4,{"$nulls":13},{"v":-2.36,"d":"-2.360"},{"v":-2.07,"d":"-2.070"},-0.773,0]
[184,73.08915,"C4H11N","diethylamine",null,11.036113366356316,null,null,"Metacyc",{"$nulls":5},"DIETHYLAMINE","109-89-7",null,null,"HPNMFZURTQLUMO-UHFFFAOYSA-O","CCNCC",0.48,-2.72,{"v":0.975496632449664,"d":"0.98"},{"v":0,"d":"0.00"},2,0,0,0.014,73.09,1,1,null,10.6,{"$nulls":13},{"v":-2.72,"d":"-2.720"},{"v":-2.39,"d":"-2.390"},-1.063,0]
[185,73.08915,"C4H11N","tetramethylammonium",null,13.904101346033446,null,null,"Metacyc",{"$nulls":5},"CPD-7679","51-92-3",46020,null,"QEMXHQIAXOOASZ-UHFFFAOYSA-N","C[N+](C)(C)C",-4.42,-3.97,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},74.1,0,0,1,{"$nulls":14},{"v":-3.97,"d":"-3.970"},{"v":-3.97,"d":"-3.970"},-3.972,0]
[186,73.91432,"As","As+5",null,8.751992602192994,null,null,"Metacyc",{"$nulls":5},"AS+5",null,35829,null,"HAYXDMNJJFVXCI-UHFFFAOYSA-N","[As+5]",0.75,0.75,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},74.92,0,0,1,{"$nulls":14},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},0]
[187,73.92118,"[Ge]4+","Germanium",null,36.703150793515434,null,null,"HMDB",null,null,"C15472",null,"HMDB02501",null,"7440-56-4",30441,null,"CULSIAXQVSZNSV-UHFFFAOYSA-N","[Ge+4]",{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},{"v":4,"d":"4.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.0000"},72.64,0,0,4,{"$nulls":14},{"v":0,"d":"0.000"},{"v":0,"d":"0.000"},{"v":0,"d":"0.000"},0]
[188,73.96807,"H2O2Ca","Calcium hydroxide",null,11.001384125084357,null,"Xenobiotics Drugs etc","KEGG",null,null,"C12277",{"$nulls":3},"1305-62-0",31341,null,"AXCZMVOFGPJBDE-UHFFFAOYSA-L","[OH-].[OH-].[Ca++]",-0.85,-0.85,{"v":1,"d":"1.00"},{"v":1.0000001995261918,"d":"1.00"},0,0,0,0.014,73.97,1,1,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":-0.85,"d":"-0.850"},{"v":-0.85,"d":"-0.850"},-0.852,0]
[189,73.97006,"CNOS","Hypothiocyanite",null,6.4909646615146235,null,null,"HMDB",{"$nulls":4},"HMDB12974",null,"63296-34-4",null,null,"ZCZCOXLLICTZAH-UHFFFAOYSA-M","[O-]SC",0.45,0.45,{"v":1.0964781961419807E-12,"d":"0.00"},{"v":2.398827164633925E-6,"d":"0.00"},0,0,0,{"v":0,"d":"0.0000"},{"v":63.1,"d":"63.10"},0,1,null,-2.96,{"$nulls":5},14.62,{"$nulls":7},0.452,0.452,0.452,0]
[190,74.0004,"C2H2O3","Glyoxylate",null,9.326198525069602,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism__Caffeine metabolism__Glycine, serine and threonine metabolism__Arginine and proline metabolism__1,4-Dichlorobenzene degradation__Glyoxylate and dicarboxylate metabolism__C5-Branched dibasic acid metabolism","map00230+C00048","C00048",null,"HMDB00119","GLYOX","298-12-4",5509,3213,"HHLFWLYXYJOTON-UHFFFAOYSA-N","OC(=O)C=O",-0.13,-1.08,{"v":6.309573444801943e-19,"d":"0.00"},{"v":0.999999601892988,"d":"1.00"},1,0,0,0.014,74,1,3,null,-9.2,{"$nulls":5},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-2.94,"d":"-2.940"},{"v":-3.64,"d":"-3.640"},-3.663,0,null,"Glyoxalate_Glyoxylic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[191,74.01565,"C6H2","Triacetylene",null,6.276810609605069,null,null,"KEGG",null,null,"C08463",{"$nulls":3},"3161-99-7",9662,null,"MZHROOGPARRVHS-UHFFFAOYSA-N","C#CC#CC#C",0.94,0.94,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},74.02,0,0,{"$nulls":15},{"v":0.94,"d":"0.940"},{"v":0.94,"d":"0.940"},0.936,0,null,"1,3,5-Hexatriyne"]
[192,74.03678,"C3H6O2","Propanoate",null,8.768206202647825,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Propanoate metabolism__Ethylbenzene degradation__Nicotinate and nicotinamide metabolism","map00640+C00163","C00163","LMFA01010003","HMDB00237","PROPIONATE","79-09-4",30768,3215,"XBDQKXXYIPTUBI-UHFFFAOYSA-N","CCC(O)=O",0.48,0.45,{"v":0,"d":"0.00"},{"v":0.9999369082463725,"d":"1.00"},1,0,0,0.014,74.04,1,2,{"$nulls":7},{"v":4.8,"d":"4.80"},{"$nulls":7},{"v":-0.34,"d":"-0.340"},{"v":-2.12,"d":"-2.120"},-2.976,0,null,"Propionate_Propanoic acid_Propionic acid","Central","TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[193,74.03678,"C3H6O2","(S)-Lactaldehyde",null,7.754368796111573,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Fructose and mannose metabolism__Pyruvate metabolism","map00051+C00424","C00424",null,"HMDB03052","LACTALD","598-35-6",421,3214,"BSABBBMNWQWLLU-VKHMYHEASA-N","C[C@H](O)C=O",-0.63,-0.63,{"v":6.309824633441113e-13,"d":"0.00"},{"v":9.99990000099999e-06,"d":"0.00"},1,0,0,0.014,74.04,1,2,null,-3.2,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":14,"d":"14.00"},{"$nulls":7},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},0,null,"L-Lactaldehyde_L-2-Hydroxypropionaldehyde","Central","TBR",null,"pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[194,74.03678,"C3H6O2","Hydroxyacetone",null,7.805943550174718,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C05235","C05235",null,"HMDB06961","ACETOL","116-09-6",5796,null,"XLSMFKSTNGKWQX-UHFFFAOYSA-N","CC(=O)CO",-0.71,-0.71,{"v":5.012030825589448e-13,"d":"0.00"},{"v":1.2590354556027861E-5,"d":"0.00"},1,0,0,0.014,74.04,1,2,null,-3.3,{"v":-7.8,"d":"-7.80"},{"$nulls":4},{"v":13.9,"d":"13.90"},{"v":17.9,"d":"17.90"},{"$nulls":6},{"v":-0.71,"d":"-0.710"},{"v":-0.71,"d":"-0.710"},-0.711,0,null,"Acetol_1-Hydroxy-2-propanone_2-Ketopropyl alcohol_Acetone alcohol_Pyruvinalcohol_Pyruvic alcohol_Methylketol","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[195,74.03678,"C3H6O2","3-Hydroxypropanal",null,7.655420502198339,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism","map00561+C00969","C00969",null,"HMDB03453","HYDROXYPROPANAL","2134-29-4",1552,6935,"AKXKFZDCRYJKTF-UHFFFAOYSA-N","OCCC=O",-0.96,-0.96,{"v":3.981171705519121E-12,"d":"0.00"},{"v":4.0060320805305693E-5,"d":"0.00"},2,0,0,0.014,74.04,1,2,null,-2.4,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":13.4,"d":"13.40"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":-0.96,"d":"-0.960"},{"v":-0.96,"d":"-0.960"},-0.962,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[196,74.03678,"C3H6O2","(R)-Lactaldehyde",null,7.754368796111573,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Fructose and mannose metabolism__Pyruvate metabolism","map00051+C00937","C00937",null,"HMDB06458","CPD-358",null,340,null,"BSABBBMNWQWLLU-GSVOUGTGSA-N","C[C@@H](O)C=O",-0.63,-0.63,{"v":6.309824633441113e-13,"d":"0.00"},{"v":9.99990000099999e-06,"d":"0.00"},1,0,0,0.014,74.04,1,2,null,-3.2,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":14,"d":"14.00"},{"$nulls":7},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},0,null,"D-Lactaldehyde_D-2-Hydroxypropionaldehyde","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[197,74.03678,"C3H6O2","Glycidol",null,7.78422930075342,null,null,"KEGG",null,null,"C10920",{"$nulls":3},"556-52-5",5459,null,"CTKINSOISVBQLD-UHFFFAOYSA-N","OCC1CO1",-0.68,-0.68,{"v":1.0630957344470154E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},1,0,0,0.014,74.04,1,2,null,-3,{"v":-4.2,"d":"-4.20"},{"$nulls":4},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":-0.68,"d":"-0.680"},{"v":-0.68,"d":"-0.680"},-0.677,0]
[198,74.03678,"C3H6O2","methylacetate",null,6.508870753154335,null,null,"Metacyc",{"$nulls":5},"METHYL-ACETATE","79-20-9",null,null,"KXKVLQRXCPHEJC-UHFFFAOYSA-N","COC(C)=O",-0.14,-0.08,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},74.04,0,1,null,-7,{"$nulls":13},{"v":-0.08,"d":"-0.080"},{"v":-0.08,"d":"-0.080"},-0.077,0]
[199,74.04801,"C2H6N2O","Acetylhydrazine",null,9.928626555623923,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","map00983+C07447","C07447",{"$nulls":3},"1068-57-1",2422,null,"OFLXLNCGODUUOT-UHFFFAOYSA-N","CC(=O)NN",-1.33,-1.53,{"v":1.9952583339057473E-6,"d":"0.00"},{"v":6.3091753627486692E-5,"d":"0.00"},0,0,0,0.027,74.05,2,2,null,3.3,{"v":-9.2,"d":"-9.20"},{"$nulls":4},{"v":13.2,"d":"13.20"},{"$nulls":7},{"v":-1.33,"d":"-1.330"},{"v":-1.33,"d":"-1.330"},-1.327,0,{"$nulls":8},"hsa","dme"]
[200,74.04801,"C2H6N2O","N-Nitrosodimethylamine",null,6.455943190759449,null,null,"KEGG",null,null,"C14704",{"$nulls":3},"62-75-9",34874,null,"UMFJAHHVKNCGLG-UHFFFAOYSA-N","CN(C)N=O",0.04,0,{"v":3.162267660200002E-6,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},74.05,0,2,null,3.5,{"$nulls":13},{"v":0.04,"d":"0.040"},{"v":0.04,"d":"0.040"},0.039,0,null,"Dimethylnitrosamine"]
[201,74.04801,"C2H6N2O","N-Methylurea",null,9.755997978767562,null,"Biosynthesis of Secondary Metabolites","KEGG","Caffeine metabolism","map00232+C16363","C16363",{"$nulls":3},"598-50-5",null,null,"XGEGHDBEHXKFPX-UHFFFAOYSA-N","CNC(N)=O",-1.14,-1.14,{"v":6.309573444762132e-12,"d":"0.00"},{"v":1.9952619168617918E-7,"d":"0.00"},0,0,0,0.027,74.05,2,1,null,-2.2,{"$nulls":5},{"v":15.7,"d":"15.70"},{"$nulls":7},{"v":-1.14,"d":"-1.140"},{"v":-1.14,"d":"-1.140"},{"v":-1.14,"d":"-1.140"},0,null,"Methylurea",{"$nulls":6},"hsa","dme"]
[202,74.04801,"C2H6N2O","glycinamide",null,10.562958329136666,null,null,"Metacyc",{"$nulls":5},"GLYCINAMIDE","598-41-4",null,null,"BEBCJVAWIBVWNZ-UHFFFAOYSA-N","NCC(N)=O",-1.94,-4.98,{"v":0.11181576977814199,"d":"0.11"},{"v":3.9810715470456727E-8,"d":"0.00"},1,0,0,0.027,74.05,2,2,null,8.1,{"v":-4.6,"d":"-4.60"},{"$nulls":4},{"v":16.4,"d":"16.40"},{"$nulls":7},{"v":-4.45,"d":"-4.450"},{"v":-2.77,"d":"-2.770"},-2.011,0]
[203,74.07317,"C4H10O","1-Butanol",null,6.685012103635822,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","map00650+C06142","C06142",null,"HMDB04327","BUTANOL","71-36-3",612,7052,"LRHPLDYGYMQRHN-UHFFFAOYSA-N","CCCCO",0.81,0.81,{"v":1.2589254117783173E-11,"d":"0.00"},{"v":9.9999999000000018E-9,"d":"0.00"},2,0,0,0.014,74.07,1,1,null,-1.9,{"$nulls":5},{"v":17,"d":"17.00"},{"$nulls":7},{"v":0.81,"d":"0.810"},{"v":0.81,"d":"0.810"},0.805,0,null,"n-Butanol","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[204,74.07317,"C4H10O","Isobutyl alcohol",null,6.971874197534413,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","valine degradation II",null,"C14710",null,"HMDB06006","ISOBUTANOL","78-83-1",46645,null,"ZXEKIIBDNHEJCQ-UHFFFAOYSA-N","CC(C)CO",0.73,0.73,{"v":1.584893192435992e-11,"d":"0.00"},{"v":5.0118723111538509E-9,"d":"0.00"},1,0,0,0.014,74.07,1,1,null,-1.8,{"$nulls":5},{"v":17.3,"d":"17.30"},{"$nulls":7},{"v":0.73,"d":"0.730"},{"v":0.73,"d":"0.730"},0.726,0,null,"2-Methyl-1-propanol_1-Hydroxymethylpropane","Central"]
[205,74.07317,"C4H10O","Ether",null,5.92177061840255,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C13240",null,null,"DIETHYLETHER","60-29-7",31565,null,"RTZKZFJDLAIYFH-UHFFFAOYSA-N","CCOCC",0.84,0.84,{"v":7.943282347242191E-14,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},74.07,0,1,null,-4.1,{"$nulls":13},{"v":0.84,"d":"0.840"},{"v":0.84,"d":"0.840"},0.838,0,null,"Anesthetic ether_Diethyl ether"]
[206,74.07317,"C4H10O","2-Butanol",null,6.94522540125431,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB11469","CPD-326",null,35687,null,"BTANRVKWQNVYAZ-UHFFFAOYSA-N","CCC(C)O",0.78,0.78,{"v":2.5118864314464865E-11,"d":"0.00"},{"v":1.995262310987811E-9,"d":"0.00"},1,0,0,0.014,74.07,1,1,null,-1.6,{"$nulls":5},{"v":17.7,"d":"17.70"},{"$nulls":7},{"v":0.78,"d":"0.780"},{"v":0.78,"d":"0.780"},0.777,0]
[207,74.0844,"C3H10N2","1,3-Diaminopropane",null,18.68381195611207,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__beta-Alanine metabolism","map00330+C00986","C00986",null,"HMDB00002","CPD-313","109-76-2",519,3216,"XFNJVJPLKCPIBV-UHFFFAOYSA-N","NCCCN",-1.36,-7.43,{"v":1.3032071453851621,"d":"1.30"},{"v":0,"d":"0.00"},2,0,0,0.027,74.08,2,2,null,10.5,{"v":8.7,"d":"8.70"},{"$nulls":12},{"v":-7.21,"d":"-7.210"},{"v":-5.44,"d":"-5.440"},-3.011,0,null,"Trimethylenediamine_1,3-Propanediamine_Propane-1,3-diamine","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc"]
[208,74.0844,"C3H10N2","1,2 Diaminopropane",null,14.405316082467438,null,null,"HMDB",{"$nulls":4},"HMDB13136",{"$nulls":5},"CC(N)CN",-1.01,-6.97,{"v":0.8841588467683077,"d":"0.88"},{"v":0,"d":"0.00"},1,0,0,{"v":0.027,"d":"0.0270"},74.12,2,2,null,9.83,7.12,{"$nulls":12},{"v":-5.63,"d":"-5.630"},-3.521,-1.896,0]
[209,74.9216,"[As]3+","Arsenic",null,20.36661920587316,null,null,"HMDB",null,null,"C06269",null,"HMDB02290","CPD-763","7440-38-2",27563,null,"LULLIKNODDLMDQ-UHFFFAOYSA-N","[As+3]",0.75,0.75,{"v":3,"d":"3.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.0000"},74.92,0,0,3,{"$nulls":14},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},0,null,"As"]
[210,75.03203,"C2H5NO2","Glycine",{"v":12.87,"d":"12.87000"},14.141071773634954,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Bile acid biosynthesis__Purine metabolism__Glycine, serine and threonine metabolism__Lysine degradation__Cyanoamino acid metabolism__Glutathione metabolism__Methane metabolism__Thiamine metabolism__Porphyrin and chlorophyll metabolism__Nitrogen metabolism","map00120+C00037","C00037",null,"HMDB00123","GLY","56-40-6",5460,20,"DHMQDGOQFOQNFH-UHFFFAOYSA-N","NCC(O)=O",-3.55,-3.57,{"v":0.6131368201531426,"d":"0.61"},{"v":0.9999998004738083,"d":"1.00"},1,0,0,0.027,75.03,2,3,null,9.2,{"$nulls":5},{"v":2.3,"d":"2.30"},{"$nulls":7},{"v":-3.55,"d":"-3.550"},{"v":-3.55,"d":"-3.550"},-3.725,0,null,"Aminoacetic acid_Gly","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[211,75.03203,"C2H5NO2","Nitroethane",null,7.937525934635925,null,null,"KEGG_Metacyc",null,null,"C01837",null,null,"CPD-320","79-24-3",7589,null,"MCSAJNNLRCFZED-UHFFFAOYSA-N","CC[N+]([O-])=O",0.38,0.38,{"v":1,"d":"1.00"},{"v":1.6661394245831225,"d":"1.67"},1,0,0,{"v":0,"d":"0.000"},75.03,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":8.7,"d":"8.70"},{"$nulls":7},{"v":0.38,"d":"0.380"},{"v":0.36,"d":"0.360"},-0.099,0]
[212,75.03203,"C2H5NO2","Acetohydroxamic acid",null,9.505008712150794,null,"Xenobiotics Drugs etc","KEGG",null,null,"C06808",{"$nulls":3},"546-88-3",2396,null,"RRUDCFGSUDOHDG-UHFFFAOYSA-N","CC(=O)NO",-1.03,-1.03,{"v":3.993660959652895E-15,"d":"0.00"},{"v":0.5573116377433642,"d":"0.56"},0,0,0,0.027,75.03,2,2,null,-5.4,{"v":-7.9,"d":"-7.90"},{"$nulls":4},{"v":8.9,"d":"8.90"},{"v":17.4,"d":"17.40"},{"$nulls":6},{"v":-1.03,"d":"-1.030"},{"v":-1.05,"d":"-1.050"},-1.361,0]
[213,75.04326,"CH5N3O","Semicarbazide",null,12.027978465864404,null,null,"KEGG_Metacyc",null,null,"C02077",null,null,"SEMICARBAZIDE","57-56-7",9102,null,"DUIOPKIIICUYRZ-UHFFFAOYSA-N","NNC(N)=O",-1.66,-1.8,{"v":1.2589238269042277E-6,"d":"0.00"},{"v":1.5846420436223686E-4,"d":"0.00"},0,0,0,{"v":0.04,"d":"0.040"},75.04,3,2,null,3.1,{"v":-8.9,"d":"-8.90"},{"$nulls":4},{"v":12.8,"d":"12.80"},{"$nulls":7},{"v":-1.66,"d":"-1.660"},{"v":-1.66,"d":"-1.660"},{"v":-1.66,"d":"-1.660"},0,null,"Carbamoylhydrazine_Aminourea_Hydrazinecarboxamide"]
[214,75.04326,"CH5N3O","hydroxyguanidine",null,11.730633104230805,null,null,"Metacyc",{"$nulls":5},"CPD-10150",null,43089,null,"WFBHRSAKANVBKH-UHFFFAOYSA-O","NC(N)=NO",-1,-3.65,{"v":0.038286503882261014,"d":"0.04"},{"v":2.5118233373599877E-5,"d":"0.00"},0,0,0,{"v":0.04,"d":"0.040"},75.04,3,4,null,7.6,{"v":-5.2,"d":"-5.20"},{"$nulls":4},{"v":13.6,"d":"13.60"},{"$nulls":7},{"v":-3.2,"d":"-3.200"},{"v":-1.67,"d":"-1.670"},-1.258,0]
[215,75.06841,"C3H9NO","(R)-1-Aminopropan-2-ol",null,13.443194027679759,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Porphyrin and chlorophyll metabolism","map00260+C03194","C03194",null,"HMDB12136","1-AMINO-PROPAN-2-OL","2799-16-8",303,4133,"HXKKHQJGJAFBHI-GSVOUGTGSA-N","C[C@@H](O)CN",-0.9,-3.93,{"v":0.7992399910888934,"d":"0.80"},{"v":5.0118698243875413E-7,"d":"0.00"},1,0,0,0.027,75.07,2,2,null,9.6,{"v":-2.7,"d":"-2.70"},{"$nulls":4},{"v":15.3,"d":"15.30"},{"$nulls":7},{"v":-3.9,"d":"-3.900"},{"v":-3.04,"d":"-3.040"},-1.595,0,null,"(R)-1-Amino-2-propanol","Central","TBR","Pbcyc","pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[216,75.06841,"C3H9NO","Trimethylamine N-oxide",null,9.39119624814003,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Methane metabolism","map00680+C01104","C01104",null,"HMDB00925","TRIMENTHLAMINE-N-O","1184-78-7",9733,5876,"UYPYRKYUKCHHIB-UHFFFAOYSA-N","C[N+](C)(C)[O-]",-0.93,-1.01,{"v":1.0000501162116022,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},75.07,0,1,1,4.7,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":-0.94,"d":"-0.940"},{"v":-0.93,"d":"-0.930"},-0.934,0,null,"(CH3)3NO","Central",null,null,"pfa","lma",{"$nulls":4},"Ecocyc"]
[217,75.06841,"C3H9NO","1-Aminopropan-2-ol",{"v":17.13,"d":"17.13000"},13.443194027679759,null,null,"KEGG","superpathway of threonine metabolism __ aminopropanol biosynthesis __ aminopropanol phosphate biosynthesis",null,"C05771",{"$nulls":3},"78-96-6",null,null,"HXKKHQJGJAFBHI-UHFFFAOYSA-N","CC(O)CN",-0.9,-3.93,{"v":0.7992399910888934,"d":"0.80"},{"v":5.0118698243875413E-7,"d":"0.00"},1,0,0,0.027,75.07,2,2,null,9.6,{"v":-2.7,"d":"-2.70"},{"$nulls":4},{"v":15.3,"d":"15.30"},{"$nulls":7},{"v":-3.9,"d":"-3.900"},{"v":-3.04,"d":"-3.040"},-1.595,0]
[218,75.06841,"C3H9NO","2-methoxyethylamine",null,10.025515362951777,null,null,"Metacyc",{"$nulls":5},"2-METHOXYETHYLAMINE",{"$nulls":3},"ASUDFOJKTJLAIK-UHFFFAOYSA-N","COCCN",-0.78,-3.71,{"v":0.7152527510492004,"d":"0.72"},{"v":0,"d":"0.00"},2,0,0,0.013,75.07,1,2,null,9.4,{"v":-5.8,"d":"-5.80"},{"$nulls":12},{"v":-3.66,"d":"-3.660"},{"v":-2.68,"d":"-2.680"},-1.251,0]
[219,75.06841,"C3H9NO","N-monomethylethanolamine",null,13.344931056936908,null,null,"Metacyc","superpathway of choline biosynthesis __ choline biosynthesis II",{"$nulls":4},"CPD-5601",{"$nulls":3},"OPKOKAMJFNKNAS-UHFFFAOYSA-O","CNCCO",-0.95,-4.12,{"v":0.8631931113999525,"d":"0.86"},{"v":2.5118858005523962E-7,"d":"0.00"},2,0,0,0.027,75.07,2,2,null,9.8,{"v":-2.5,"d":"-2.50"},{"$nulls":4},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":-4.09,"d":"-4.090"},{"v":-3.24,"d":"-3.240"},-1.756,0,{"$nulls":5},"PfApicyc"]
[220,75.06841,"C3H9NO","L-alaninol",null,14.05703960968924,null,null,"Metacyc","isopropylamine degradation",{"$nulls":4},"CPD-9374",{"$nulls":3},"BKMMTJMQCTUHRP-VKHMYHEASA-N","CC(N)CO",-0.94,-3.93,{"v":0.8631931113987854,"d":"0.86"},{"v":7.9432760376743888E-7,"d":"0.00"},1,0,0,0.027,75.07,2,2,null,9.8,{"v":-2.7,"d":"-2.70"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":-3.91,"d":"-3.910"},{"v":-3.2,"d":"-3.200"},-1.754,0]
[221,75.94414,"CS2","carbon disulfide",null,5.873743554908487,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","carbon tetrachloride degradation III __ carbon disulfide oxidation I (anaerobic) __ carbon disulfide oxidation II (aerobic)",{"$nulls":4},"CPD-844",null,23012,null,"QGJOPFRUJISHPQ-UHFFFAOYSA-N","S=C=S",2.17,1.95,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},75.94,0,0,{"$nulls":15},{"v":1.95,"d":"1.950"},{"v":1.95,"d":"1.950"},1.946,0]
[222,75.99829,"C2H4OS","Thioacetate",null,7.561022887339931,null,null,"KEGG_Metacyc",null,null,"C01857",null,null,"CPD-435","507-09-5",9547,null,"DUYAAUVXQSMXQP-UHFFFAOYSA-N","CC(S)=O",0.29,-0.85,{"v":0,"d":"0.00"},{"v":0.9999999960189283,"d":"1.00"},0,0,0,0.013,76,1,1,{"$nulls":7},{"v":0.6,"d":"0.60"},{"$nulls":7},{"v":-0.85,"d":"-0.850"},{"v":-0.85,"d":"-0.850"},-0.853,0,null,"Thioacetic acid"]
[223,76.00952,"CH4N2S","Thiourea",null,13.270488976556381,null,null,"KEGG_Metacyc",null,null,"C14415",null,null,"CPD-3741","62-56-6",35015,null,"UMGDCJDMYOKAJW-UHFFFAOYSA-N","NC(N)=S",-0.47,-0.49,{"v":1,"d":"1.00"},{"v":1.975496632448664,"d":"1.98"},0,0,0,0.026,76.01,2,0,null,32.9,{"$nulls":5},{"v":-3,"d":"-3.00"},{"v":7.4,"d":"7.40"},{"$nulls":6},{"v":-0.5,"d":"-0.500"},{"v":-0.78,"d":"-0.780"},-2.071,0]
[224,76.01605,"C2H4O3","Glycolate",null,11.749884513597728,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","gamma-Hexachlorocyclohexane degradation__Glyoxylate and dicarboxylate metabolism__1,2-Dichloroethane degradation","map00361+C00160","C00160","LMFA01050148","HMDB00115","GLYCOLLATE","79-14-1",5475,3219,"AEMRFAOFKBGASW-UHFFFAOYSA-N","OCC(O)=O",-1.04,-1.33,{"v":2.511886431508951e-13,"d":"0.00"},{"v":0.9999984226230204,"d":"1.00"},1,0,0,0.026,76.02,2,3,null,-3.6,{"$nulls":5},{"v":3.5,"d":"3.50"},{"v":14.8,"d":"14.80"},{"$nulls":6},{"v":-3.01,"d":"-3.010"},{"v":-4.41,"d":"-4.410"},-4.565,0,null,"Glycolic acid_Hydroxyacetic acid",null,"Trypanocyc_TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[225,76.02728,"CH4N2O2","Hydroxyurea",null,11.488266725764227,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07044",null,null,"HYDROXY-UREA","127-07-1",5816,4068,"VSNHCAURESNICA-UHFFFAOYSA-N","NC(=O)NO",-1.37,-1.37,{"v":1.2590839011133964E-14,"d":"0.00"},{"v":0.07359755601757459,"d":"0.07"},0,0,0,0.039,76.03,3,2,null,-4.9,{"v":-8.8,"d":"-8.80"},{"$nulls":4},{"v":10.1,"d":"10.10"},{"v":14,"d":"14.00"},{"$nulls":6},{"v":-1.37,"d":"-1.370"},{"v":-1.37,"d":"-1.370"},-1.397,0,null,"Hydroxycarbamide"]
[226,76.03467,"C3H8S","Trimethylsulfonium",null,9.428462547788664,null,null,"KEGG_Metacyc_HMDB","folate transformations",null,"C01008",null,"HMDB12295","TRIMETHYLSULFONIUM","2181-42-2",9736,null,"NRZWQKGABZFFKE-UHFFFAOYSA-N","C[S+](C)C",-0.08,-0.08,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},77.04,0,0,1,{"$nulls":14},{"v":-0.08,"d":"-0.080"},{"v":-0.08,"d":"-0.080"},-0.077,0,{"$nulls":5},"PfApicyc",null,null,"Humancyc"]
[227,76.03467,"C3H8S","Propane-1-thiol",null,6.46407291949958,null,null,"KEGG",null,null,"C08390",{"$nulls":3},"107-03-9",8473,null,"SUVIGLJNEAMWEG-UHFFFAOYSA-N","CCCS",1.61,1.61,{"v":2.5118864315095717E-19,"d":"0.00"},{"v":0.059350943102767686,"d":"0.06"},1,0,0,0.013,76.03,1,0,null,-9.6,{"$nulls":5},{"v":10.2,"d":"10.20"},{"$nulls":7},{"v":1.61,"d":"1.610"},{"v":1.61,"d":"1.610"},1.588,0,null,"Propanethiol_Propyl mercaptan"]
[228,76.03467,"C3H8S","Propane-2-thiol",null,6.793768822261735,null,null,"KEGG",null,null,"C08391",{"$nulls":3},"75-33-2",8474,null,"KJRCEJOSASVSRA-UHFFFAOYSA-N","CC(C)S",1.4,1.4,{"v":1.995262314968883E-19,"d":"0.00"},{"v":0.07358755611757359,"d":"0.07"},0,0,0,0.013,76.03,1,0,null,-9.7,{"$nulls":5},{"v":10.1,"d":"10.10"},{"$nulls":7},{"v":1.4,"d":"1.400"},{"v":1.4,"d":"1.400"},1.373,0,null,"Isopropyl mercaptan_2-Propanethiol"]
[229,76.05243,"C3H8O2","Propane-1,2-diol",null,8.934803228279607,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism__Pyruvate metabolism","map00561+C00583","C00583",null,"HMDB01881","CPD-8891","57-55-6",8469,3220,"DNIAPMSPPWPWGF-UHFFFAOYSA-N","CC(O)CO",-0.79,-0.79,{"v":2.5178508235851624E-12,"d":"0.00"},{"v":3.262267650200003E-6,"d":"0.00"},1,0,0,0.026,76.05,2,2,null,-2.9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":14.5,"d":"14.50"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-0.79,"d":"-0.790"},{"v":-0.79,"d":"-0.790"},-0.792,0,null,"1,2-Propanediol_Propylene glycol","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[231,76.05243,"C3H8O2","Propane-1,3-diol",null,8.829764794623097,"Central","Lipid Metabolism","KEGG_Metacyc","Glycerolipid metabolism","map00561+C02457","C02457",null,null,"CPD-347","504-63-2",8471,3221,"YPFDHNVEDLHUCE-UHFFFAOYSA-N","OCCCO",-1.15,-1.15,{"v":7.962143411038241e-12,"d":"0.00"},{"v":3.0130730090608045E-7,"d":"0.00"},2,0,0,0.026,76.05,2,2,null,-2.4,{"v":-2.4,"d":"-2.40"},{"$nulls":4},{"v":15.6,"d":"15.60"},{"v":16.3,"d":"16.30"},{"$nulls":6},{"v":-1.15,"d":"-1.150"},{"v":-1.15,"d":"-1.150"},-1.149,0,null,"1,3-Propanediol_Trimethylene glycol","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[230,76.05243,"C3H8O2","(S)-Propane-1,2-diol",null,8.934803228279607,null,null,"KEGG_Metacyc_HMDB","L-lactaldehyde degradation (anaerobic) __ superpathway of fucose and rhamnose degradation __ superpathway of methylglyoxal degradation __ methylglyoxal degradation III",null,"C02917",null,"HMDB06213","PROPANE-1-2-DIOL","57-55-6",440,3220,"DNIAPMSPPWPWGF-VKHMYHEASA-N","C[C@H](O)CO",-0.79,-0.79,{"v":2.5178508235851624E-12,"d":"0.00"},{"v":3.262267650200003E-6,"d":"0.00"},1,0,0,0.026,76.05,2,2,null,-2.9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":14.5,"d":"14.50"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-0.79,"d":"-0.790"},{"v":-0.79,"d":"-0.790"},-0.792,0,null,"(S)-1,2-Propanediol_(S)-Propylene glycol",{"$nulls":6},"Humancyc",null,null,"Ecocyc"]
[232,76.05243,"C3H8O2","(R)-Propane-1,2-diol",null,8.934803228279607,null,null,"KEGG_Metacyc","methylglyoxal degradation VI",null,"C02912",null,null,"CPD-8891","4254-14-2",352,null,"DNIAPMSPPWPWGF-GSVOUGTGSA-N","C[C@@H](O)CO",-0.79,-0.79,{"v":2.5178508235851624E-12,"d":"0.00"},{"v":3.262267650200003E-6,"d":"0.00"},1,0,0,0.026,76.05,2,2,null,-2.9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":14.5,"d":"14.50"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-0.79,"d":"-0.790"},{"v":-0.79,"d":"-0.790"},-0.792,0,null,"(R)-1,2-Propanediol_(R)-Propylene glycol"]
[233,76.05243,"C3H8O2","2-methoxyethanol",null,7.344343160957263,null,null,"Metacyc",{"$nulls":5},"2-METHOXYETHANOL","109-86-4",46790,null,"XNWFRZJHXBZDAG-UHFFFAOYSA-N","COCCO",-0.73,-0.57,{"v":2.0746951384373237E-12,"d":"0.00"},{"v":7.9432760376743888E-7,"d":"0.00"},2,0,0,0.013,76.05,1,2,null,-2.7,{"v":-4.1,"d":"-4.10"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":-0.57,"d":"-0.570"},{"v":-0.57,"d":"-0.570"},-0.566,0]
[234,77.02992,"C2H7NS","Cysteamine",null,12.166628959850836,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Taurine and hypotaurine metabolism","map00430+C01678","C01678",null,"HMDB02991","CPD-239","60-23-1",4049,3222,"UFULAYFCSOUIOV-UHFFFAOYSA-N","NCCS",-0.01,-3.25,{"v":0.9617134961177453,"d":"0.96"},{"v":0.2847472489508012,"d":"0.28"},1,0,0,0.026,77.03,2,1,null,10.4,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":9.4,"d":"9.40"},{"$nulls":7},{"v":-3.13,"d":"-3.130"},{"v":-1.8,"d":"-1.800"},-0.359,0,null,"2-Aminoethanethiol_beta-Aminoethanethiol_beta-Mercaptoethylamine_Mercaptamine_Thioethanolamine","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[235,77.97755,"CH2O2S","monothiocarbonate",null,10.203027279694316,null,null,"Metacyc",{"$nulls":5},"CPD-8042",{"$nulls":3},"WRWHFVRDUAQRIQ-UHFFFAOYSA-M","OC(O)=S",1.16,0.37,{"v":0,"d":"0.00"},{"v":1.9090902781339627,"d":"1.91"},0,0,0,0.026,77.98,2,2,{"$nulls":7},{"v":2.8,"d":"2.80"},{"v":8,"d":"8.00"},{"$nulls":6},{"v":-1.5,"d":"-1.500"},{"v":-2.46,"d":"-2.460"},-3.458,0]
[236,77.98724,"C2H3OCl","Chloroacetaldehyde",null,6.403216273902839,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,2-Dichloroethane degradation__Drug metabolism - cytochrome P450","map00631+C06754","C06754",null,null,"CHLOROACETALDEHYDE","107-20-0",3621,null,"QSKPIOLLBIHNAC-UHFFFAOYSA-N","ClCC=O",0.16,0.16,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":1.5823852808017176E-3,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},77.99,0,1,null,-7.3,{"$nulls":5},{"v":11.8,"d":"11.80"},{"$nulls":7},{"v":0.16,"d":"0.160"},{"v":0.16,"d":"0.160"},0.155,0,null,"2-Chloroethanal",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[237,78.01171,"C2H3FO2","Fluoroacetate",null,9.232685116715714,null,null,"KEGG",null,null,"C06108",{"$nulls":3},"144-49-0",5114,null,"QEWYKACRFQMRMB-UHFFFAOYSA-N","OC(=O)CF",-0.15,-0.67,{"v":0,"d":"0.00"},{"v":0.9999987410761731,"d":"1.00"},1,0,0,0.013,78.01,1,2,{"$nulls":7},{"v":3.1,"d":"3.10"},{"$nulls":7},{"v":-2.49,"d":"-2.490"},{"v":-3.61,"d":"-3.610"},-3.677,0,null,"Fluoroacetic acid_Cymonic acid_Gifblaar poison_HFA_UN 2642"]
[238,78.01394,"C2H6OS","Mercaptoethanol",{"v":6.46,"d":"6.46000"},8.388669721365472,null,"Medium Component","medium_KEGG_Metacyc",null,null,"C00928",null,null,"2-MERCAPTOETHANOL","60-24-2",6766,null,"DGVVWUTYPXICAM-UHFFFAOYSA-N","OCCS",-0.11,-0.11,{"v":3.1622779113470226E-12,"d":"0.00"},{"v":0.09090915400482139,"d":"0.09"},1,0,0,0.026,78.01,2,1,null,-2.5,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":10,"d":"10.00"},{"v":16.2,"d":"16.20"},{"$nulls":6},{"v":-0.11,"d":"-0.110"},{"v":-0.11,"d":"-0.110"},-0.154,0,null,"2-Mercaptoethanol_Thioglycol",null,"medium"]
[239,78.01394,"C2H6OS","Dimethyl sulfoxide",null,7.462113572068073,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB","superpathway of dimethylsulfone degradation __ dimethylsulfone degradation __ dimethylsulfide degradation III (oxidation) __ dimethylsulfide degradation II (oxidation) __ dimethylsulfoxide degradation __ NADH to dimethyl sulfoxide electron transfer",null,"C11143",null,"HMDB02151","DMSO","67-68-5",4612,3985,"IAZDPXIOMUYVGZ-UHFFFAOYSA-N","CS(C)=O",-1.41,-1.41,{"v":6.309573444801939E-16,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},78.01,0,1,null,-6.2,{"$nulls":13},{"v":-1.41,"d":"-1.410"},{"v":-1.41,"d":"-1.410"},-1.408,0,null,"DMSO",{"$nulls":9},"Ecocyc"]
[240,78.01394,"C2H6OS","ethylsulfenate",null,6.877811073501262,null,null,"Metacyc","ethiin degradation",{"$nulls":4},"CPD-9311",{"$nulls":3},"HRKZEUPYFXLVQW-UHFFFAOYSA-N","CCSO",0.41,0.78,{"v":5.011872336270202e-13,"d":"0.00"},{"v":9.99990000099999e-06,"d":"0.00"},1,0,0,0.013,78.01,1,1,null,-3.3,{"$nulls":5},{"v":14,"d":"14.00"},{"$nulls":7},{"v":0.78,"d":"0.780"},{"v":0.78,"d":"0.780"},0.783,0]
[241,78.04695,"C6H6","Benzene",null,5.863726094567191,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Naphthalene and anthracene degradation","map00626+C01407","C01407",null,"HMDB01505","BENZENE","71-43-2",3025,6285,"UHOVQNZJYSORNB-UHFFFAOYSA-N","c1ccccc1",1.97,1.97,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},78.05,0,0,{"$nulls":15},{"v":1.97,"d":"1.970"},{"v":1.97,"d":"1.970"},1.973,0]
[242,79.01888,"C2H6ClN","2-chloroethylamine",null,9.050095490865518,null,null,"Metacyc",{"$nulls":5},"2-CHLOROETHYLAMINE",{"$nulls":3},"VKPPFDPXZWFDFA-UHFFFAOYSA-N","NCCCl",0.09,-2.99,{"v":0.5573116337622925,"d":"0.56"},{"v":0,"d":"0.00"},1,0,0,0.013,79.02,1,1,null,9.1,{"$nulls":13},{"v":-2.88,"d":"-2.880"},{"v":-1.61,"d":"-1.610"},-0.293,0]
[243,79.02026,"BH4O4","tetrahydroxoborate",null,10.489451224156955,null,null,"Metacyc",{"$nulls":5},"CPD-10778",null,41132,null,null,"O[B-](O)(O)O",-4.64,-4.64,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.005,838.3,4,4,{"$nulls":15},{"v":-4.65,"d":"-4.650"},{"v":-4.65,"d":"-4.650"},-4.645,0]
[244,79.0422,"C5H5N","Pyridine",null,6.355001154703382,null,null,"KEGG_Metacyc_HMDB",null,null,"C00747",null,"HMDB00926","PYRIDINE","110-86-1",8662,5877,"JUJWROOIHBZHMG-UHFFFAOYSA-N","c1ccncc1",0.76,-0.15,{"v":1.2587669424250317E-4,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},79.04,0,1,null,5.1,{"$nulls":13},{"v":0.62,"d":"0.620"},{"v":0.75,"d":"0.750"},0.756,0,null,"Azabenzene"]
[245,79.91652,"Se","Selenium",null,6.229538952097136,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Selenoamino acid metabolism","map00450+C01529","C01529",null,"HMDB01349","CPD-11270","7782-49-2",9091,null,null,"[Se--]",-0.5,0.15,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},79.92,0,0,{"$nulls":6},{"v":1,"d":"1.00"},{"$nulls":8},{"v":0.15,"d":"0.150"},{"v":0.15,"d":"0.150"},0.147,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[246,79.91652,"Se","Se-2",null,6.633510721488178,null,null,"Metacyc",{"$nulls":5},"SE-2","22541-48-6",15076,null,"HMUBNCUQSSTAIB-UHFFFAOYSA-N","[Se]",0.15,0.15,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},79.92,0,0,{"$nulls":15},{"v":0.15,"d":"0.150"},{"v":0.15,"d":"0.150"},0.147,0]
[247,79.92616,"BrH","Br-",null,5.884033694855968,null,null,"KEGG_Metacyc_HMDB",null,null,"C01324",null,"HMDB02500","CPD-12287",null,47266,null,"CPELXLSAUQHCOX-UHFFFAOYSA-M","Br",0.7,1.02,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},79.93,0,0,{"$nulls":7},{"v":-8,"d":"-8.00"},{"$nulls":7},{"v":1.02,"d":"1.020"},{"v":1.02,"d":"1.020"},1.018,0,null,"Bromide"]
[248,79.96633,"[PO3]3-","Phosphite",null,7.708477219156096,null,null,"KEGG_HMDB",null,null,"C05339",null,"HMDB01443",null,"6303-21-5",8138,null,"ABLZXFCXXLZCGV-UHFFFAOYSA-L","[O-]P([O-])=O",-1.45,-2.84,{"v":0,"d":"0.00"},{"v":2.7597468007554324,"d":"2.76"},0,0,0,{"v":0,"d":"0.000"},79.97,0,3,{"$nulls":6},{"v":1,"d":"1.00"},{"v":2.1,"d":"2.10"},{"v":8.5,"d":"8.50"},{"$nulls":6},{"v":-3.69,"d":"-3.690"},{"v":-3.74,"d":"-3.740"},-4.297,0]
[249,80.00289,"C2H5OCl","2-Chloroethanol",null,7.218372508751781,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,2-Dichloroethane degradation","map00631+C06753","C06753",null,null,"2-CHLOROETHANOL","107-07-3",1044,null,"SZIFAVKTNFCBPC-UHFFFAOYSA-N","OCCCl",0.15,0.15,{"v":1.2589254117925812E-12,"d":"0.00"},{"v":1.2589238269029688E-6,"d":"0.00"},1,0,0,0.013,80,1,1,null,-2.9,{"$nulls":5},{"v":14.9,"d":"14.90"},{"$nulls":7},{"v":0.15,"d":"0.150"},{"v":0.15,"d":"0.150"},0.146,0,null,"Ethylene chlorohydrin_Glycol chlorohydrin",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[250,80.03745,"C4H4N2","Pyrimidine",null,6.680126335847151,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB",null,null,"C00396",null,"HMDB03361","PYRIMIDINE-RING",null,8675,null,"CZPWVGJYEJSRLH-UHFFFAOYSA-N","c1cncnc1",0.05,0.04,{"v":3.9810755281173615E-8,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},80.04,0,2,null,1.6,{"v":-4.4,"d":"-4.40"},{"$nulls":12},{"v":0.05,"d":"0.050"},{"v":0.05,"d":"0.050"},{"v":0.05,"d":"0.050"},0,null,"Pyrimidine base","Central"]
[251,80.96464,"HO3S","HSO3-",null,8.514430662240855,null,null,"KEGG_Metacyc_HMDB","sulfate reduction IV (dissimilatory)",null,"C11481",null,"HMDB01033","HSO3","15181-46-1",5598,3224,"LSNNMFCWUKXFEE-UHFFFAOYSA-M","OS([O-])=O",-1.15,-3.46,{"v":0,"d":"0.00"},{"v":2.557311633762093,"d":"2.56"},0,0,0,0.012,80.96,1,3,{"$nulls":6},{"v":1,"d":"1.00"},{"v":-3.7,"d":"-3.70"},{"v":8.9,"d":"8.90"},{"$nulls":6},{"v":-3.46,"d":"-3.460"},{"v":-3.47,"d":"-3.470"},-3.802,0,null,"Hydrogen sulfite_Sulfite (HSO3)-Bisulfite",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[252,81.93217,"H2Se","Selenide",null,6.959277360051321,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Selenoamino acid metabolism","map00450+C01528","C01528",null,"HMDB11110","CPD-678","7783-07-05",9089,null,"SPVXKVOXSXTJOY-UHFFFAOYSA-N","[SeH2]",-0.5,-0.5,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},81.93,0,0,{"$nulls":15},{"v":-0.51,"d":"-0.510"},{"v":-0.51,"d":"-0.510"},-0.505,0,null,"Hydrogen selenide","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[253,81.97247,"H2O3S","Sulfite",null,10.61527836182897,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Taurine and hypotaurine metabolism__Sulfur metabolism","map00430+C00094","C00094",null,"HMDB00240","H2SO3","7782-99-2",9344,3223,"LSNNMFCWUKXFEE-UHFFFAOYSA-N","OS(O)=O",-1.15,-3.46,{"v":0,"d":"0.00"},{"v":1.557311633762093,"d":"1.56"},0,0,0,0.024,81.97,2,3,{"$nulls":7},{"v":-3.7,"d":"-3.70"},{"v":8.9,"d":"8.90"},{"$nulls":6},{"v":-3.46,"d":"-3.460"},{"v":-3.47,"d":"-3.470"},-3.802,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[254,81.98198,"H3O3P","Phosphonate",null,10.944786310203135,null,null,"KEGG_Metacyc",null,null,"C06701",null,null,"PHOSPHONATE","13598-36-2",8154,null,"ABLZXFCXXLZCGV-UHFFFAOYSA-N","OP(O)=O",-1.45,-2.84,{"v":0,"d":"0.00"},{"v":1.7597468007554324,"d":"1.76"},0,0,0,0.024,81.98,2,3,{"$nulls":7},{"v":2.1,"d":"2.10"},{"v":8.5,"d":"8.50"},{"$nulls":6},{"v":-3.69,"d":"-3.690"},{"v":-3.74,"d":"-3.740"},-4.297,0,null,"Phosphorous acid_Phosphonic acid"]
[255,82.0531,"C4H6N2","Fomepizole",null,7.065132024710892,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07837",null,null,"CPD0-1652","7554-65-6",5141,null,"RIKMMFOAQPJVMX-UHFFFAOYSA-N","CC1=CNN=C1",0.84,0.77,{"v":1.2589252533048668E-7,"d":"0.00"},{"v":1.5848929412725076E-7,"d":"0.00"},0,1,0,0.012,82.05,1,1,null,2.1,{"$nulls":5},{"v":15.8,"d":"15.80"},{"$nulls":7},{"v":0.79,"d":"0.790"},{"v":0.79,"d":"0.790"},0.791,0,null,"4-Methylpyrazole"]
[256,82.0531,"C4H6N2","1-methylimidazole",null,6.679862504547297,null,null,"Metacyc",{"$nulls":5},"CPD-11021",{"$nulls":3},"MCTWTZJPVLRJOU-UHFFFAOYSA-N","CN1C=CN=C1",0,-0.51,{"v":0.006270012341433839,"d":"0.01"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},82.05,0,1,null,6.8,{"$nulls":13},{"v":-0.46,"d":"-0.460"},{"v":0.01,"d":"0.010"},0.076,0]
[257,83.04835,"C3H5N3","5-Aminoimidazole",null,9.988892849117036,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism","map00230+C05239","C05239",null,"HMDB03929","AMINO-IMIDAZOLE","4919-03-03",2033,6989,null,"NC1=CN=CN1",-0.88,-1.48,{"v":0.20076000891626417,"d":"0.20"},{"v":1.5848680739948967E-5,"d":"0.00"},0,1,0,0.024,83.05,2,2,null,8.4,{"v":-2.5,"d":"-2.50"},{"$nulls":4},{"v":13.8,"d":"13.80"},{"$nulls":7},{"v":-1.47,"d":"-1.470"},{"v":-1.37,"d":"-1.370"},{"v":-0.95,"d":"-0.950"},0,null,"Aminoimidazole_4-Aminoimidazole","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[258,83.04835,"C3H5N3","4-aminoimidazole",null,8.833560304248754,null,"Nucleotide Metabolism","Metacyc","purine degradation III (anaerobic) __ purine degradation II (anaerobic)",{"$nulls":4},"CPD-54",{"$nulls":3},"QRZMXADUXZADTF-UHFFFAOYSA-N","NC1=CNC=N1",-0.33,-1.47,{"v":0.009900990099010533,"d":"0.01"},{"v":2.5118863684138391E-8,"d":"0.00"},0,1,0,0.024,83.05,2,2,null,7,{"v":-6.2,"d":"-6.20"},{"$nulls":4},{"v":16.6,"d":"16.60"},{"$nulls":7},{"v":-1.34,"d":"-1.340"},{"v":-0.51,"d":"-0.510"},-0.383,0]
[259,83.0735,"C5H9N","Piperideine",null,7.231232079155156,"Central","Amino Acid Metabolism","KEGG_Metacyc","Lysine degradation__Alkaloid biosynthesis II","map00310+C06181","C06181",null,null,"CPD-11764",null,8237,null,"DWKUKQRKVCMOLP-UHFFFAOYSA-N","C1CCN=CC1",0.53,-2.88,{"v":0.3338605754168776,"d":"0.33"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},83.07,0,1,null,8.7,{"$nulls":13},{"v":-2.47,"d":"-2.470"},{"v":-0.8,"d":"-0.800"},0.348,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[260,83.0735,"C5H9N","1-Methylpyrrolinium",null,13.134079557363176,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism__Alkaloid biosynthesis II","map00760+C06178","C06178",null,null,"CPD-7994",null,647,null,"FDWZAOGDOVQOLD-UHFFFAOYSA-N","C[N+]1=CCCC1",-3.44,-3.44,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},84.08,0,0,1,{"$nulls":14},{"v":-3.44,"d":"-3.440"},{"v":-3.44,"d":"-3.440"},-3.435,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[261,83.0735,"C5H9N","2-methylbutyronitrile",null,5.848964984035742,null,null,"Metacyc","lotaustralin biosynthesis __ superpathway of linamarin and lotaustralin biosynthesis",{"$nulls":4},"CPD-10275",{"$nulls":3},"RCEJCSULJQNRQQ-UHFFFAOYSA-N","CCC(C)C#N",1.26,1.52,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},83.07,0,1,{"$nulls":15},{"v":1.52,"d":"1.520"},{"v":1.52,"d":"1.520"},1.523,0]
[262,83.0735,"C5H9N","valeronitrile",null,5.7088255166176625,null,null,"Metacyc",{"$nulls":5},"CPD-8862",{"$nulls":3},"RFFFKMOABOFIDF-UHFFFAOYSA-N","CCCCC#N",1.09,1.42,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},83.07,0,1,{"$nulls":15},{"v":1.42,"d":"1.420"},{"v":1.42,"d":"1.420"},1.424,0]
[263,83.95336,"CH2Cl2","Dichloromethane",null,6.129460174746253,null,"Xenobiotics Drugs etc","KEGG_Metacyc","carbon tetrachloride degradation I",null,"C02271",null,null,"CPD-681","75-09-2",4504,null,"YMWUJEATGCHHMB-UHFFFAOYSA-N","ClCCl",1.29,1.29,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},83.95,0,0,{"$nulls":15},{"v":1.29,"d":"1.290"},{"v":1.29,"d":"1.290"},1.289,0,null,"Methylene chloride_Methylene dichloride"]
[264,83.96142,"HO3Cl","Chlorate",null,7.433749573047208,null,null,"KEGG_Metacyc_HMDB",null,null,"C01485",null,"HMDB02036","CHLORATE","7790-93-4",3607,null,"XTEGARKTQYYJKE-UHFFFAOYSA-N","O[Cl](=O)=O",0.04,0.04,{"v":0,"d":"0.00"},{"v":0.6661394245831225,"d":"0.67"},0,0,0,0.012,83.96,1,3,{"$nulls":7},{"v":8.7,"d":"8.70"},{"$nulls":7},{"v":0.04,"d":"0.040"},{"v":0.02,"d":"0.020"},-0.464,0,null,"Chloric acid"]
[266,84.02113,"C4H4O2","3-Butynoate",null,8.973686920431952,"Central","Carbohydrate Metabolism","KEGG","Butanoate metabolism","map00650+C06144","C06144",{"$nulls":3},"2345-51-9",null,null,"KKAHGSQLSTUDAV-UHFFFAOYSA-N","OC(=O)CC#C",0.03,-0.11,{"v":0,"d":"0.00"},{"v":0.999992056780748,"d":"1.00"},1,0,0,0.012,84.02,1,2,{"$nulls":7},{"v":3.9,"d":"3.90"},{"$nulls":7},{"v":-1.56,"d":"-1.560"},{"v":-3.17,"d":"-3.170"},-3.486,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[265,84.02113,"C4H4O2","4-Hydroxy-2-butynal",null,7.191852202156139,null,null,"KEGG_Metacyc",null,null,"C02648",null,null,"4-HYDROXY-2-BUTYNAL",null,1835,null,"QAPQYLWHUDXNHY-UHFFFAOYSA-N","OCC#CC=O",-0.42,-0.42,{"v":5.013867598585172e-13,"d":"0.00"},{"v":1.5848680739948967E-5,"d":"0.00"},2,0,0,0.012,84.02,1,2,null,-3.3,{"v":-6.7,"d":"-6.70"},{"$nulls":4},{"v":13.8,"d":"13.80"},{"$nulls":7},{"v":-0.42,"d":"-0.420"},{"v":-0.42,"d":"-0.420"},-0.421,0]
[267,84.03236,"C3H4N2O","Imidazolone",null,8.26484700756936,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism","map00230+C06195","C06195",null,"HMDB04363","CPD-60",null,2083,7054,"CAAMSDWKXXPUJR-UHFFFAOYSA-N","O=C1CN=CN1",-1.15,-2.72,{"v":1.2587669424250317E-4,"d":"0.00"},{"v":4.031031920768921E-5,"d":"0.00"},0,0,0,0.012,84.03,1,2,null,5.1,{"$nulls":5},{"v":13.4,"d":"13.40"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-1.3,"d":"-1.300"},{"v":-1.16,"d":"-1.160"},-1.153,0,null,"4-Imidazolone_Imidazol-4-one","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[268,84.0436,"C2H4N4","3-Amino-1,2,4-triazole",null,8.940876347925238,null,null,"KEGG_Metacyc",null,null,"C11261",null,null,"CPD0-1491","61-82-5",1448,null,"KLSJWNVTNUYHDU-UHFFFAOYSA-N","NC1=NNC=N1",-0.56,-0.59,{"v":3.1622866604849232E-7,"d":"0.00"},{"v":7.9427015587364228E-5,"d":"0.00"},0,1,0,0.024,84.04,2,3,null,2.5,{"v":-3,"d":"-3.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":3},{"v":13.1,"d":"13.10"},{"v":18.3,"d":"18.30"},{"$nulls":6},{"v":-0.56,"d":"-0.560"},{"v":-0.56,"d":"-0.560"},-0.559,0,null,"Amitrole_Aminotriazole_2-Amino-1,3,4-triazole"]
[269,84.05752,"C5H8O","3-Methylbut-2-enal",null,6.04716086644866,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Zeatin biosynthesis","map00908+C07330","C07330",null,"HMDB12157","PRENAL","107-86-8",1594,null,"SEPQTYODOKLVSB-UHFFFAOYSA-N","CC(C)=CC=O",1,1,{"v":1.2589254117940078E-13,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},84.06,0,1,null,-3.9,{"$nulls":13},{"v":1,"d":"1.000"},{"v":1,"d":"1.000"},1.004,0,null,"3,3-Dimethyl-acrylaldehyde",{"$nulls":6},"Humancyc"]
[270,84.05752,"C5H8O","Cyclopentanone",null,6.2309587258184544,null,null,"KEGG_Metacyc",null,null,"C00557",null,null,"CYCLOPENTANONE","120-92-3",4023,null,"BGTOWKSIORTVQH-UHFFFAOYSA-N","O=C1CCCC1",1.04,1.04,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},84.06,0,1,null,-7.3,{"$nulls":13},{"v":1.04,"d":"1.040"},{"v":1.04,"d":"1.040"},1.044,0]
[271,84.05752,"C5H8O","Methylpropenylketone",null,5.95181720499726,null,null,"HMDB",{"$nulls":4},"HMDB01184",{"$nulls":4},"LABTWGUMFABVFG-ONEGZZNKSA-N","CC=CC(C)=O",1.25,1.25,{"v":3.16227766016828e-14,"d":"0.00"},{"v":1.2589254117783224E-11,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},84.06,0,1,null,-4.5,{"$nulls":5},{"v":19.9,"d":"19.90"},{"$nulls":7},{"v":1.25,"d":"1.250"},{"v":1.25,"d":"1.250"},1.249,0]
[272,84.0939,"C6H12","Cyclohexane",null,5.618732051893842,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C11249","C11249",null,null,"CPD-8923","110-82-7",29005,null,"XDTMQSROBMDMFD-UHFFFAOYSA-N","C1CCCCC1",2.67,2.67,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},84.09,0,0,{"$nulls":15},{"v":2.67,"d":"2.670"},{"v":2.67,"d":"2.670"},2.667,0]
[273,84.91179,"[Rb]+","Rubidium",{"$nulls":4},"Metacyc_HMDB",{"$nulls":4},"HMDB01327","RB+",null,49847,null,"NCCSSGKUIKYAJD-UHFFFAOYSA-N","[Rb+]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},84.91,0,0,1,{"$nulls":17},0]
[274,85.05276,"C4H7NO","Acetone cyanohydrin",null,7.502956213271603,null,null,"KEGG_Metacyc","linamarin degradation __ superpathway of linamarin and lotaustralin biosynthesis __ linamarin biosynthesis",null,"C02659",null,null,"2-HYDROXY-2-METHYLPROPANENITRILE","75-86-5",2399,null,"MWFMGBPGAXYFAR-UHFFFAOYSA-N","CC(C)(O)C#N",0.02,0.02,{"v":1.5848931924608597E-13,"d":"0.00"},{"v":1.5846420436223686E-4,"d":"0.00"},0,0,0,0.012,85.05,1,2,null,-3.8,{"$nulls":5},{"v":12.8,"d":"12.80"},{"$nulls":7},{"v":0.02,"d":"0.020"},{"v":0.02,"d":"0.020"},0.019,0,null,"alpha-Hydroxyisobutyronitrile_2-Hydroxy-2-methylpropanenitrile_2-Methyllactonitrile_Acetone cyanhydrin_2-Hydroxyisobutyronitrile",null,"TBR",{"$nulls":4},"hsa","dme"]
[275,85.05276,"C4H7NO","2-Pyrrolidinone",null,7.876720336227642,null,null,"HMDB",{"$nulls":4},"HMDB02039",null,"872-50-4",7307,6452,"HNJBEVLQSNELDL-UHFFFAOYSA-N","O=C1CCCN1",-0.58,-0.58,{"v":6.309573444403835e-11,"d":"0.00"},{"v":1.9952583339051205E-6,"d":"0.00"},0,0,0,0.012,85.05,1,1,null,-1.2,{"$nulls":5},{"v":14.7,"d":"14.70"},{"$nulls":7},{"v":-0.58,"d":"-0.580"},{"v":-0.58,"d":"-0.580"},{"v":-0.58,"d":"-0.580"},0]
[276,85.08915,"C5H11N","Piperidine",null,11.448244357353984,null,null,"KEGG_Metacyc","piperine biosynthesis",null,"C01746",null,null,"PIPERIDINE","110-89-4",8238,null,"NQRYJNQNLNOLGT-UHFFFAOYSA-N","C1CCNCC1",0.66,-2.58,{"v":0.9617134961177453,"d":"0.96"},{"v":0,"d":"0.00"},0,0,0,0.012,85.09,1,1,null,10.4,{"$nulls":13},{"v":-2.58,"d":"-2.580"},{"v":-2.15,"d":"-2.150"},-0.757,0,null,"Azacyclohexane_Hexahydropyridine",{"$nulls":6},"hsa"]
[277,86.03678,"C4H6O2","Diacetyl",null,6.298715755248274,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","map00650+C00741","C00741",null,"HMDB03407","DIACETYL","431-03-8",4479,6921,"QSJXEFYPDANLFS-UHFFFAOYSA-N","CC(=O)C(C)=O",0.4,0.4,{"v":5.011872336272715e-18,"d":"0.00"},{"v":9.9999990000000992E-8,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},86.04,0,2,null,-8.3,{"$nulls":5},{"v":16,"d":"16.00"},{"$nulls":7},{"v":0.4,"d":"0.400"},{"v":0.4,"d":"0.400"},0.395,0,null,"Biacetyl_Dimethylglyoxal_2,3-Butanedione","Central","Trypanocyc_TBR",null,"pfa","lma_Leishcyc","tcr","hsa","dme","Yeastcyc","Ecocyc"]
[278,86.03678,"C4H6O2","2-Butenoate",null,8.23833940224323,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C01771","LMFA01030194","HMDB10720","CROTONATE","3724-65-0",1027,null,"LDHQCZJRKDOVOX-NSCUHMNNSA-N","C\\C=C\\C(O)=O",0.92,0.9,{"v":0,"d":"0.00"},{"v":0.9999205734855998,"d":"1.00"},1,0,0,0.012,86.04,1,2,{"$nulls":7},{"v":4.9,"d":"4.90"},{"$nulls":7},{"v":0.22,"d":"0.220"},{"v":-1.54,"d":"-1.540"},-2.506,0,null,"2-Butenoic acid_Crotonic acid"]
[279,86.03678,"C4H6O2","[FA (4:0)] 3-butenoic acid",null,8.132304162906882,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030004",null,"VINYL-ACETATE","625-38-7",35900,null,"PVEOYINWKBTPIZ-UHFFFAOYSA-N","OC(=O)CC=C",0.64,0.59,{"v":0,"d":"0.00"},{"v":0.9999498837883978,"d":"1.00"},2,0,0,0.012,86.04,1,2,{"$nulls":7},{"v":4.7,"d":"4.70"},{"$nulls":7},{"v":-0.24,"d":"-0.240"},{"v":-2.02,"d":"-2.020"},-2.843,0]
[280,86.03678,"C4H6O2","2-Butyne-1,4-diol",null,8.245637955140682,null,null,"KEGG_Metacyc",null,null,"C02497",null,null,"2-BUTYNE-14-DIOL","110-65-6",1028,null,"DLDJFQGPPSQZKI-UHFFFAOYSA-N","OCC#CCO",-0.73,-0.73,{"v":1.5886564694473024E-12,"d":"0.00"},{"v":1.4584353964522773E-5,"d":"0.00"},2,0,0,0.023,86.04,2,2,null,-3.1,{"v":-3.1,"d":"-3.10"},{"$nulls":4},{"v":13.9,"d":"13.90"},{"v":14.7,"d":"14.70"},{"$nulls":6},{"v":-0.74,"d":"-0.740"},{"v":-0.74,"d":"-0.740"},-0.735,0]
[281,86.03678,"C4H6O2","1,4-Lactone",null,6.632079001610832,null,null,"KEGG_HMDB",null,null,"C01770",null,"HMDB00549",null,null,18937,5533,"YEJRWHAVMIAJKC-UHFFFAOYSA-N","O=C1CCCO1",0.15,0.15,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},86.04,0,1,null,-7,{"$nulls":13},{"v":0.15,"d":"0.150"},{"v":0.15,"d":"0.150"},{"v":0.15,"d":"0.150"},0]
[282,86.03678,"C4H6O2","Cyclopropanecarboxylate",null,8.548681456039402,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Benzoate degradation via CoA ligation","map00632+C16267","C16267",{"$nulls":3},"1759-53-1",null,null,"YMGUBTXCNDTFJI-UHFFFAOYSA-N","C1CC1C(=O)O",0.56,0.51,{"v":0,"d":"0.00"},{"v":0.9999739141734091,"d":"1.00"},1,0,0,0.012,86.03677944,1,2,{"$nulls":7},4.416415932,{"$nulls":7},{"v":-0.56,"d":"-0.560"},-2.319,-2.936,0]
[283,86.03678,"C4H6O2","Oxolan-3-one",null,6.767816636033163,null,null,"HMDB",{"$nulls":4},"HMDB02523",{"$nulls":3},6710,"JLPJFSCQKHRSQR-UHFFFAOYSA-N","O=C1CCOC1",-0.13,-0.13,{"v":6.310573444801545e-14,"d":"0.00"},{"v":5.0118723111538509E-9,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},86.04,0,2,null,-4.2,{"v":-8,"d":"-8.00"},{"$nulls":4},{"v":17.3,"d":"17.30"},{"$nulls":7},{"v":-0.13,"d":"-0.130"},{"v":-0.13,"d":"-0.130"},-0.129,0]
[284,86.07316,"C5H10O","Pentan-2-one",null,5.769897020514287,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Oxygenated hydrocarbons",null,"C01949","LMFA12000003",null,"PENTAN-2-ONE","107-87-9",7978,36779,"XNLICIUVMPYHGG-UHFFFAOYSA-N","CCCC(C)=O",1.25,1.25,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":2.5118864314464762E-11,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-7.3,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":1.25,"d":"1.250"},{"v":1.25,"d":"1.250"},1.251,0,null,"2-Pentanone_Methyl propyl ketone"]
[285,86.07316,"C5H10O","3-Methylbutanal",null,5.842722386664867,null,null,"KEGG_Metacyc_HMDB","leucine degradation III",null,"C07329",null,"HMDB06478","CPD-7031","590-86-3",1595,null,"YGHRJJRRZDOVPD-UHFFFAOYSA-N","CC(C)CC=O",1.05,1.05,{"v":9.999999999999999e-17,"d":"0.00"},{"v":5.0118720850840841E-8,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-7,{"$nulls":5},16.3,{"$nulls":7},{"v":1.05,"d":"1.050"},{"v":1.05,"d":"1.050"},{"v":1.05,"d":"1.050"},0,null,"Isovaleraldehyde"]
[286,86.07316,"C5H10O","2-Methylbutanal",null,5.750321721544734,null,null,"KEGG_Metacyc","isoleucine degradation II",null,"C02223",null,null,"METHYLBUT-CPD","96-17-3",1200,null,"BYGQBDHUGHBGMD-UHFFFAOYSA-N","CCC(C)C=O",1.31,1.31,{"v":9.999999999999999e-17,"d":"0.00"},{"v":5.0118720850840841E-8,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-7,{"$nulls":5},{"v":16.3,"d":"16.30"},{"$nulls":7},{"v":1.31,"d":"1.310"},{"v":1.31,"d":"1.310"},1.306,0,null,"2-Methylbutyraldehyde",{"$nulls":8},"Yeastcyc"]
[287,86.07316,"C5H10O","Prenol",null,6.784607307943506,null,null,"KEGG_Metacyc",null,null,"C01390",null,null,"PRENOL","556-82-1",8392,null,"ASUAYTHWZCLXAN-UHFFFAOYSA-N","CC(C)=CCO",0.84,0.84,{"v":6.309573444762132e-12,"d":"0.00"},{"v":3.9810715470456727E-8,"d":"0.00"},1,0,0,0.012,86.07,1,1,null,-2.2,{"$nulls":5},{"v":16.4,"d":"16.40"},{"$nulls":7},{"v":0.84,"d":"0.840"},{"v":0.84,"d":"0.840"},0.843,0,null,"3-Methyl-2-buten-1-ol"]
[288,86.07316,"C5H10O","Cyclopentanol",null,7.041026778274994,null,null,"KEGG_Metacyc",null,null,"C02020",null,null,"CYCLOPENTANOL","96-41-3",4022,null,"XCIXKGXIYUWCLL-UHFFFAOYSA-N","OC1CCCC1",0.84,0.84,{"v":3.162277660068379e-11,"d":"0.00"},{"v":1.2589254102092781E-9,"d":"0.00"},0,0,0,0.012,86.07,1,1,null,-1.5,{"$nulls":5},{"v":17.9,"d":"17.90"},{"$nulls":7},{"v":0.84,"d":"0.840"},{"v":0.84,"d":"0.840"},0.836,0,null,"Cyclopentyl alcohol"]
[289,86.07316,"C5H10O","[FA (5:0)] pentan-3-one",null,5.680042635819058,null,"Lipids: Fatty Acyls","Lipidmaps","Oxygenated hydrocarbons",null,null,"LMFA12000001",{"$nulls":3},167841,null,"FDPIMTJIUBPUKL-UHFFFAOYSA-N","CCC(=O)CC",1.51,1.51,{"v":4.6270951151102843E-17,"d":"0.00"},{"v":1.0866944774528208E-11,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},86.07316494,0,1,null,-7.334691573,{"$nulls":5},{"v":19.96389254,"d":"19.96"},{"$nulls":7},1.507,1.507,1.507,0]
[290,86.07316,"C5H10O","3-methyl-2-butanone",null,5.9134478563092445,null,null,"Metacyc",{"$nulls":5},"CPD0-1307",{"$nulls":3},"SYBYTAAJFKOIEJ-UHFFFAOYSA-N","CC(C)C(C)=O",1.57,1.35,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":2.5118864314464762E-11,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-7.3,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":1.35,"d":"1.350"},{"v":1.35,"d":"1.350"},{"v":1.35,"d":"1.350"},0]
[291,86.07316,"C5H10O","trimethylacetaldehyde",null,5.887916837914549,null,null,"Metacyc",{"$nulls":5},"CPD0-1678",{"$nulls":3},"FJJYHTVHBVXEEQ-UHFFFAOYSA-N","CC(C)(C)C=O",1.28,1.42,{"v":7.943282347242788e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-7.1,{"$nulls":13},{"v":1.42,"d":"1.420"},{"v":1.42,"d":"1.420"},1.418,0]
[292,86.07316,"C5H10O","pentanal",null,5.615064990552745,null,null,"Metacyc",{"$nulls":5},"CPD-9053",{"$nulls":3},"HGBOYTHUEUWSSQ-UHFFFAOYSA-N","CCCCC=O",0.84,1.21,{"v":1.258925411794166e-16,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},86.07,0,1,null,-6.9,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":1.21,"d":"1.210"},{"v":1.21,"d":"1.210"},1.208,0]
[293,86.0844,"C4H10N2","Piperazine",null,13.148514187950772,null,"Xenobiotics Drugs etc","IntStd_KEGG_Metacyc",null,null,"C07973",null,null,"PIPERAZINE","110-85-0",8235,null,"GLUUGHFHXGJENI-UHFFFAOYSA-N","C1CNCCN1",-0.73,-5.64,{"v":0.7993984552912603,"d":"0.80"},{"v":0,"d":"0.00"},0,0,0,0.023,86.08,2,2,null,9.6,{"v":5.2,"d":"5.20"},{"$nulls":12},{"v":-4.08,"d":"-4.080"},{"v":-2.86,"d":"-2.860"},-1.393,0,null,"Diethylenediamine"]
[294,86.10955,"C6H14","n-Hexane",null,5.0485167954860355,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Hydrocarbons",null,"C11271","LMFA11000007",null,"CPD-9288","110-54-3",10606,36775,"VLKZOEOYAKHREP-UHFFFAOYSA-N","CCCCCC",3.13,3.13,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},86.11,0,0,{"$nulls":15},{"v":3.13,"d":"3.130"},{"v":3.13,"d":"3.130"},3.131,0,null,"Hexane"]
[295,87.03203,"C3H5NO2","2-Aminoacrylate",null,11.379076898451029,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism","map00270+C02218","C02218",null,"HMDB03609","2-AMINOACRYLATE",null,1013,null,"UQBOJOOOTLPNST-UHFFFAOYSA-N","NC(=C)C(O)=O",-3.02,-3.05,{"v":0.2847472489508012,"d":"0.28"},{"v":0.999999601892988,"d":"1.00"},1,0,0,0.023,87.03,2,3,null,8.6,{"$nulls":5},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-3.02,"d":"-3.020"},{"v":-3.04,"d":"-3.040"},-3.464,0,null,"Dehydroalanine","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[296,87.03203,"C3H5NO2","2-Oxazolidinone",null,7.657270297954839,null,null,"KEGG",null,null,"C06695",{"$nulls":3},"497-25-6",null,null,"IZXIZTKNFFYFOF-UHFFFAOYSA-N","O=C1NCCO1",-0.36,-0.36,{"v":0,"d":"0.00"},{"v":6.3091753627486692E-5,"d":"0.00"},0,0,0,0.011,87.03,1,1,{"$nulls":7},{"v":13.2,"d":"13.20"},{"$nulls":7},{"v":-0.36,"d":"-0.360"},{"v":-0.36,"d":"-0.360"},-0.359,0]
[297,87.03203,"C3H5NO2","aminoacrylate",null,10.90026959971702,null,null,"Metacyc",{"$nulls":5},"CPD0-2339",{"$nulls":4},"NC=CC(O)=O",-2.56,-2.79,{"v":0.003965285619152197,"d":"0.00"},{"v":0.9999994988130175,"d":"1.00"},1,0,0,0.023,87.03,2,3,null,6.6,{"$nulls":5},{"v":2.7,"d":"2.70"},{"$nulls":7},{"v":-2.76,"d":"-2.760"},{"v":-3.48,"d":"-3.480"},{"v":-4.17,"d":"-4.170"},0]
[298,87.06841,"C4H9NO","4-Aminobutanal",null,10.263319591362773,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__beta-Alanine metabolism","map00330+C00555","C00555",null,"HMDB01080","4-AMINO-BUTYRALDEHYDE","4390-05-0",1785,3225,"DZQLQEYLEYWJIB-UHFFFAOYSA-N","NCCCC=O",-0.78,-3.81,{"v":0.8631931113967903,"d":"0.86"},{"v":1.5848906805786604E-6,"d":"0.00"},3,0,0,0.011,87.07,1,2,null,9.8,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":14.8,"d":"14.80"},{"$nulls":7},{"v":-3.79,"d":"-3.790"},{"v":-3.09,"d":"-3.090"},-1.636,0,null,"4-Aminobutyraldehyde_Butyraldehyde, 4-amino-","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[299,87.06841,"C4H9NO","2-Methylpropanal oxime",null,6.708053321526757,null,null,"KEGG_Metacyc","superpathway of linamarin and lotaustralin biosynthesis __ linamarin biosynthesis",null,"C03219",null,null,"2-METHYLPROPANAL-OXIME","151-00-8",1210,null,"SYJPAKDNFZLSMV-HWKANZROSA-N","CC(C)\\C=N\\O",0.87,0.62,{"v":2.5118801219519865E-6,"d":"0.00"},{"v":6.270012341433851E-3,"d":"0.01"},1,0,0,0.011,87.07,1,2,null,3.4,{"$nulls":5},{"v":11.2,"d":"11.20"},{"$nulls":7},{"v":0.87,"d":"0.870"},{"v":0.87,"d":"0.870"},0.868,0,null,"Isobutyraldehyde oxime"]
[300,87.06841,"C4H9NO","Morpholine",null,8.42887192130521,null,null,"KEGG_Metacyc",null,null,"C14452",null,null,"MORPHOLINE","110-91-8",34856,null,"YNAVUWVOSKDBBP-UHFFFAOYSA-N","C1COCCN1",-0.55,-3.65,{"v":0.24025307335204216,"d":"0.24"},{"v":0,"d":"0.00"},0,0,0,0.011,87.07,1,2,null,8.5,{"v":-8.2,"d":"-8.20"},{"$nulls":12},{"v":-3.22,"d":"-3.220"},{"v":-1.55,"d":"-1.550"},-0.532,0,null,"Tetrahydro-1,4-oxazine"]
[301,87.06841,"C4H9NO","butyramide",null,6.841559209528712,null,null,"Metacyc",{"$nulls":5},"BUTYRAMIDE",null,50724,null,"DNSISZSEWVHGLH-UHFFFAOYSA-N","CCCC(N)=O",-0.01,0.11,{"v":1.2589254116356768E-10,"d":"0.00"},{"v":9.9999999000000018E-9,"d":"0.00"},2,0,0,0.011,87.07,1,1,null,-0.9,{"$nulls":5},{"v":17,"d":"17.00"},{"$nulls":7},{"v":0.12,"d":"0.120"},{"v":0.12,"d":"0.120"},0.115,0]
[302,87.06841,"C4H9NO","N,N-dimethylacetamide",null,7.000264231505781,null,null,"Metacyc",{"$nulls":5},"CPD0-1232",{"$nulls":3},"FXHOOIRPVKKKFG-UHFFFAOYSA-N","CN(C)C(C)=O",-0.54,-0.58,{"v":1.2589254116356768E-10,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},87.07,0,1,null,-0.9,{"$nulls":13},{"v":-0.58,"d":"-0.580"},{"v":-0.58,"d":"-0.580"},-0.583,0]
[303,87.06841,"C4H9NO","N-isopropylformamide",null,7.206496777415895,null,null,"Metacyc",{"$nulls":5},"CPD-11435",{"$nulls":4},"CC(C)NC=O",-0.13,-0.08,{"v":3.1622776591683797E-10,"d":"0.00"},{"v":2.5118863684138391E-8,"d":"0.00"},1,0,0,0.011,87.07,1,1,null,-0.5,{"$nulls":5},{"v":16.6,"d":"16.60"},{"$nulls":7},{"v":-0.08,"d":"-0.080"},{"v":-0.08,"d":"-0.080"},-0.082,0]
[304,87.06841,"C4H9NO","(Z)-2-methylpropanal-oxime",null,6.708053321526757,null,null,"Metacyc","superpathway of linamarin and lotaustralin biosynthesis __ linamarin biosynthesis",{"$nulls":4},"CPD-4861",{"$nulls":3},"SYJPAKDNFZLSMV-HYXAFXHYSA-N","CC(C)C=NO",0.57,0.62,{"v":2.5118801219519865E-6,"d":"0.00"},{"v":6.270012341433851E-3,"d":"0.01"},1,0,0,0.011,87.07,1,2,null,3.4,{"$nulls":5},{"v":11.2,"d":"11.20"},{"$nulls":7},{"v":0.87,"d":"0.870"},{"v":0.87,"d":"0.870"},0.868,0]
[305,87.06841,"C4H9NO","3-pyrrolidinol",null,16.084124721956627,null,null,"Metacyc",{"$nulls":5},"CPD-7387",{"$nulls":3},"JHHZLHWJQPUNKB-UHFFFAOYSA-N","OC1CCNC1",-1,-4.18,{"v":0.9754966324509229,"d":"0.98"},{"v":1.2589238269029688E-6,"d":"0.00"},0,0,0,0.023,87.07,2,2,null,10.6,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":14.9,"d":"14.90"},{"$nulls":7},{"v":-4.17,"d":"-4.170"},{"v":-3.86,"d":"-3.860"},-2.538,0]
[306,87.06841,"C4H9NO","ethylacetimidate",null,6.824627810251622,null,null,"Metacyc",{"$nulls":5},"ETHYLACETIMIDATE",{"$nulls":3},"JMIAPORGEDIDLT-UHFFFAOYSA-O","CCOC(C)=N",0.28,-3.04,{"v":0.02450336755033601,"d":"0.02"},{"v":0,"d":"0.00"},2,0,0,0.011,87.07,1,1,null,7.4,{"$nulls":13},{"v":-1.65,"d":"-1.650"},{"v":-0.05,"d":"-0.050"},0.248,0]
[307,87.06841,"C4H9NO","isobutyramide",null,7.045506167369936,null,null,"Metacyc",{"$nulls":5},"ISOBUTYRAMIDE","563-83-7",null,null,"WFKAJVHLWXSISD-UHFFFAOYSA-N","CC(C)C(N)=O",0.16,0.21,{"v":1.5848931922099222E-10,"d":"0.00"},{"v":1.2589253959452396E-8,"d":"0.00"},1,0,0,0.011,87.07,1,1,null,-0.8,{"$nulls":5},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.213,0]
[308,87.1048,"C5H13N","3-Methylbutanamine",null,9.699330504125108,null,null,"KEGG",null,null,"C02640",{"$nulls":3},"107-85-7",null,null,"BMFVGAAISNGQNM-UHFFFAOYSA-N","CC(C)CCN",0.99,-2.05,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},2,0,0,0.011,87.1,1,1,null,10.2,{"$nulls":13},{"v":-2.04,"d":"-2.040"},{"v":-1.61,"d":"-1.610"},-0.233,0,null,"Isoamylamine_Isopentylamine"]
[309,87.1048,"C5H13N","n-amylamine",null,9.145228520994921,null,null,"Metacyc",{"$nulls":5},"CPD-3681","110-58-7",null,null,"DPBLXKKOBLCELK-UHFFFAOYSA-O","CCCCCN",0.99,-1.89,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},3,0,0,0.011,87.1,1,1,null,10.2,{"$nulls":13},{"v":-1.88,"d":"-1.880"},{"v":-1.46,"d":"-1.460"},-0.082,0]
[310,87.90561,"[Sr]2+","Strontium",null,14.496994819289778,null,null,"HMDB",null,null,"C13884",null,"HMDB03642","CPD-8886","7440-24-6",33324,null,"PWYYWQHXAPXYMF-UHFFFAOYSA-N","[Sr++]",{"v":-0.3,"d":"-0.30"},{"v":-0.3,"d":"-0.30"},{"v":2,"d":"2.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.0000"},87.62,0,0,2,{"$nulls":14},{"v":-0.3,"d":"-0.300"},{"v":-0.3,"d":"-0.300"},{"v":-0.3,"d":"-0.300"},0,null,"Sr2+"]
[311,87.90701,"FeS","[FeS] iron-sulfur cluster",null,6.3429573116693625,null,null,"Metacyc",{"$nulls":5},"CPD-5",{"$nulls":3},"MBMLMWLHJBBADN-UHFFFAOYSA-N","S=[Fe]",0.78,0.78,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},87.91,0,0,{"$nulls":15},{"v":0.78,"d":"0.780"},{"v":0.78,"d":"0.780"},0.783,0]
[312,88.01605,"C3H4O3","Pyruvate",{"v":8.47,"d":"8.47000"},8.855591731158945,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Glycolysis / Gluconeogenesis__Citrate cycle (TCA cycle)__Pentose phosphate pathway__Ascorbate and aldarate metabolism__Biosynthesis of steroids__Alanine and aspartate metabolism__Glycine, serine and threonine metabolism","map00010+C00022","C00022","LMFA01060077","HMDB00243","PYRUVATE","127-17-3",8685,117,"LCTONWCANYUPML-UHFFFAOYSA-N","CC(=O)C(O)=O",0.07,-0.61,{"v":2.5118864315095717E-19,"d":"0.00"},{"v":0.9999992056723962,"d":"1.00"},1,0,0,0.011,88.02,1,3,null,-9.6,{"$nulls":5},{"v":2.9,"d":"2.90"},{"$nulls":7},{"v":-2.46,"d":"-2.460"},{"v":-3.42,"d":"-3.420"},-3.462,0,null,"Pyruvic acid_2-Oxopropanoate_2-Oxopropanoic acid_Pyroracemic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[313,88.01605,"C3H4O3","3-Oxopropanoate",null,8.902197316774625,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Inositol metabolism__Alanine and aspartate metabolism__beta-Alanine metabolism__Propanoate metabolism__3-Chloroacrylic acid degradation","map00052+C00222","C00222",null,"HMDB11111","MALONATE-S-ALD","926-61-4",1651,null,"OAKURXIZZOAYBC-UHFFFAOYSA-N","OC(=O)CC=O",-0.49,-0.68,{"v":6.309573444801943e-17,"d":"0.00"},{"v":0.9999956857246995,"d":"1.00"},2,0,0,0.011,88.02,1,3,null,-7.2,{"$nulls":5},{"v":3.8,"d":"3.80"},{"v":14.7,"d":"14.70"},{"$nulls":6},{"v":-2.23,"d":"-2.230"},{"v":-3.77,"d":"-3.770"},-4.011,0,null,"Malonate semialdehyde","Central","TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme"]
[314,88.01605,"C3H4O3","3-Hydroxypropenoate",null,10.230116369414183,null,null,"KEGG_Metacyc",null,null,"C12069",null,null,"CPD-1135",{"$nulls":3},"ZJKIBABOSPFBNO-OWOJBTEDSA-N","O\\C=C\\C(O)=O",-0.06,-0.15,{"v":5.011872336272712e-16,"d":"0.00"},{"v":1.0908965018134602,"d":"1.09"},1,0,0,0.023,88.02,2,3,null,-6.3,{"$nulls":5},{"v":4.1,"d":"4.10"},{"v":10,"d":"10.00"},{"$nulls":6},{"v":-1.45,"d":"-1.450"},{"v":-3.15,"d":"-3.150"},-3.613,0]
[315,88.03467,"C4H8S","tetrahydrothiophene",null,6.075791694917535,null,null,"Metacyc",{"$nulls":5},"TETRAHYDROTHIOPHENE","110-01-0",48458,null,"RAOIDOHSFRTOEL-UHFFFAOYSA-N","C1CCSC1",1.21,1.42,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},88.03,0,0,{"$nulls":15},{"v":1.42,"d":"1.420"},{"v":1.42,"d":"1.420"},1.422,0,{"$nulls":11},"Ecocyc"]
[316,88.05243,"C4H8O2","Butanoic acid",null,7.823783008717416,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Butanoate metabolism","map00650+C00246","C00246","LMFA01010004","HMDB00039","BUTYRIC_ACID","107-92-6",30772,107,"FERIUCNNQQJTOY-UHFFFAOYSA-N","CCCC(O)=O",0.92,0.91,{"v":0,"d":"0.00"},{"v":0.9999205734855998,"d":"1.00"},2,0,0,0.011,88.05,1,2,{"$nulls":7},{"v":4.9,"d":"4.90"},{"$nulls":7},{"v":0.23,"d":"0.230"},{"v":-1.53,"d":"-1.530"},-2.503,0,null,"Butanoate_Butyrate_Butyric acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme"]
[318,88.05243,"C4H8O2","(R)-Acetoin",null,7.240046360742072,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism__C5-Branched dibasic acid metabolism","map00650+C00810","C00810",null,"HMDB03243","CPD-10353","513-86-0",335,103,"ROWKJAVDOGWPAT-GSVOUGTGSA-N","C[C@@H](O)C(C)=O",-0.14,-0.14,{"v":3.9811975980745636E-13,"d":"0.00"},{"v":1.9953809943651349E-5,"d":"0.00"},1,0,0,0.011,88.05,1,2,null,-3.4,{"v":-7.9,"d":"-7.90"},{"$nulls":4},{"v":13.7,"d":"13.70"},{"v":17.8,"d":"17.80"},{"$nulls":6},{"v":-0.14,"d":"-0.140"},{"v":-0.14,"d":"-0.140"},-0.142,0,null,"(R)-2-Acetoin_(R)-3-Hydroxy-2-butanone_(R)-Dimethylketol_(R)-3-Hydroxybutan-2-one","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","hsa","dme"]
[319,88.05243,"C4H8O2","(S)-Acetoin",null,7.240046360742072,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","map00650+C01769","C01769",null,"HMDB03243","CPD-255",null,412,null,"ROWKJAVDOGWPAT-UHFFFAOYSA-N","C[C@H](O)C(C)=O",0.06,-0.14,{"v":3.9811975980745636E-13,"d":"0.00"},{"v":1.9953809943651349E-5,"d":"0.00"},1,0,0,0.011,88.05,1,2,null,-3.4,{"v":-7.9,"d":"-7.90"},{"$nulls":4},{"v":13.7,"d":"13.70"},{"v":17.8,"d":"17.80"},{"$nulls":6},{"v":-0.14,"d":"-0.140"},{"v":-0.14,"d":"-0.140"},-0.142,0,null,"(S)-2-Acetoin","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[317,88.05243,"C4H8O2","2-Methylpropanoate",null,8.088173353632323,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Biphenyl degradation","map00621+C02632","C02632","LMFA01020071","HMDB01873","ISOBUTYRATE","79-31-2",1212,106,"KQNPFQTWMSNSAP-UHFFFAOYSA-N","CC(C)C(O)=O",1.02,1,{"v":0,"d":"0.00"},{"v":0.9999205734855998,"d":"1.00"},1,0,0,0.011,88.05,1,2,{"$nulls":7},{"v":4.9,"d":"4.90"},{"$nulls":7},{"v":0.3,"d":"0.300"},{"v":-1.47,"d":"-1.470"},-2.413,0,null,"2-Methylpropanoic acid_Isobutyric acid_Isobutanoate_Dimethylacetic acid_Isobutyrate",{"$nulls":6},"hsa"]
[320,88.05243,"C4H8O2","Ethyl acetate",null,6.141727222546222,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C00849",null,null,"ETHYLACETATE","141-78-6",2389,null,"XEKOWRVHYACXOJ-UHFFFAOYSA-N","CCOC(C)=O",0.28,0.28,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},88.05,0,1,null,-7,{"$nulls":13},{"v":0.28,"d":"0.280"},{"v":0.28,"d":"0.280"},0.279,0]
[321,88.05243,"C4H8O2","1,4-Dioxane",null,6.7504984142894795,null,null,"KEGG_Metacyc",null,null,"C14440",null,null,"CPD0-1682","123-91-1",34064,null,"RYHBNJHYFVUHQT-UHFFFAOYSA-N","C1COCCO1",-0.09,-0.09,{"v":1.5751531778108357E-13,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},88.05,0,2,null,-3.9,{"v":-4.5,"d":"-4.50"},{"$nulls":12},{"v":-0.09,"d":"-0.090"},{"v":-0.09,"d":"-0.090"},-0.094,0,null,"p-Dioxane"]
[322,88.05243,"C4H8O2","D-(-)-3-hydroxybutyrate",null,7.1920488215119125,null,null,"Metacyc",{"$nulls":5},"CPD-8445",{"$nulls":3},"HSJKGGMUJITCBW-SCSAIBSYSA-N","CC(O)CC=O",-0.84,-0.55,{"v":2.5119864315032726E-12,"d":"0.00"},{"v":1.634986772238772E-5,"d":"0.00"},2,0,0,0.011,88.05,1,2,null,-2.6,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":13.8,"d":"13.80"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-0.55,"d":"-0.550"},{"v":-0.55,"d":"-0.550"},-0.546,0]
[323,88.06366,"C3H8N2O","N,N'-Dimethylurea",null,9.129408315472148,null,"Biosynthesis of Secondary Metabolites","KEGG","Caffeine metabolism","map00232+C16364","C16364",{"$nulls":3},"96-31-1",null,null,"MGJKQDOBUOMPEZ-UHFFFAOYSA-N","CNC(=O)NC",-0.92,-0.92,{"v":9.661799169766462e-12,"d":"0.00"},{"v":2.3728454752054891E-7,"d":"0.00"},0,0,0,0.023,88.06366289,2,1,null,-2.014941994,{"$nulls":5},15.62473044,{"$nulls":7},-0.916,-0.916,-0.916,0,null,"1,3-Dimethylurea",{"$nulls":6},"hsa","dme"]
[324,88.06366,"C3H8N2O","alaninamide",null,9.911377427342423,null,null,"Metacyc",{"$nulls":5},"CPD-7692",{"$nulls":3},"HQMLIDZJXVVKCW-UHFFFAOYSA-O","CC(N)C(N)=O",-1.4,-4.41,{"v":0.20076000891315202,"d":"0.20"},{"v":3.1622775601683821E-8,"d":"0.00"},1,0,0,0.023,88.06,2,2,null,8.4,{"v":-4.3,"d":"-4.30"},{"$nulls":4},{"v":16.5,"d":"16.50"},{"$nulls":7},{"v":-4.04,"d":"-4.040"},{"v":-2.42,"d":"-2.420"},-1.482,0]
[325,88.06366,"C3H8N2O","&beta;-alanine amide",null,11.537449880176975,null,null,"Metacyc",{"$nulls":5},"CPD-8981",{"$nulls":4},"NCCC(N)=O",-1.75,-4.75,{"v":0.5573116337702358,"d":"0.56"},{"v":1.9952622751581667E-8,"d":"0.00"},2,0,0,0.023,88.06,2,2,null,9.1,{"v":-2.1,"d":"-2.10"},{"$nulls":4},{"v":16.7,"d":"16.70"},{"$nulls":7},{"v":-4.65,"d":"-4.650"},{"v":-3.43,"d":"-3.430"},-2.085,0]
[326,88.08882,"C5H12O","3-Methylbutanol",null,6.3790606328458885,null,null,"KEGG_Metacyc_HMDB","leucine degradation III",null,"C07328",null,"HMDB06007","CPD-7032","123-51-3",1597,null,"PHTQWCKDNZKARW-UHFFFAOYSA-N","CC(C)CCO",1.09,1.09,{"v":1.2589254117783173E-11,"d":"0.00"},{"v":6.3095734049912264E-9,"d":"0.00"},2,0,0,0.011,88.09,1,1,null,-1.9,{"$nulls":5},{"v":17.2,"d":"17.20"},{"$nulls":7},{"v":1.09,"d":"1.090"},{"v":1.09,"d":"1.090"},1.092,0,null,"Isoamyl alcohol_Isopentyl alcohol"]
[327,88.08882,"C5H12O","Methyl tert-butyl ether",null,5.9787276880513796,null,null,"KEGG",null,null,"C11344",{"$nulls":3},"1634-04-4",6860,null,"BZLVMXJERCGZMT-UHFFFAOYSA-N","COC(C)(C)C",1.18,1.18,{"v":7.943282347242191E-14,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},88.09,0,1,null,-4.1,{"$nulls":13},{"v":1.18,"d":"1.180"},{"v":1.18,"d":"1.180"},1.179,0,null,"tert-Butyl methyl ether"]
[328,88.08882,"C5H12O","2-methylbutanol",null,6.344773610691704,null,null,"Metacyc","isoleucine degradation II",{"$nulls":4},"CPD-7033",null,48945,null,"QPRQEDXDYOZYLA-UHFFFAOYSA-N","CCC(C)CO",1.04,1.17,{"v":1.9952623149290722E-11,"d":"0.00"},{"v":3.1622776501683797E-9,"d":"0.00"},2,0,0,0.011,88.09,1,1,null,-1.7,{"$nulls":5},{"v":17.5,"d":"17.50"},{"$nulls":7},{"v":1.17,"d":"1.170"},{"v":1.17,"d":"1.170"},{"v":1.17,"d":"1.170"},0]
[329,88.08882,"C5H12O","n-pentanol",null,6.105200432715691,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB13036","PENTANOL","71-41-0",44884,null,"AMQJEAYHLZJPGS-UHFFFAOYSA-N","CCCCCO",1.04,1.25,{"v":9.9999999999e-12,"d":"0.00"},{"v":1.584893167342247E-8,"d":"0.00"},3,0,0,0.011,88.09,1,1,null,-2,{"$nulls":5},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":1.25,"d":"1.250"},{"v":1.25,"d":"1.250"},{"v":1.25,"d":"1.250"},0]
[330,88.10005,"C4H12N2","Putrescine",null,22.374790532810053,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Glutathione metabolism__Alkaloid biosynthesis II","map00330+C00134","C00134",null,"HMDB01414","PUTRESCINE","110-60-1",8650,3226,"KIDHWZJUCRJVML-UHFFFAOYSA-N","NCCCCN",-0.85,-6.91,{"v":1.8575308001901676,"d":"1.86"},{"v":0,"d":"0.00"},3,0,0,0.023,88.1,2,2,null,10.5,{"v":9.9,"d":"9.90"},{"$nulls":12},{"v":-6.89,"d":"-6.890"},{"v":-6.05,"d":"-6.050"},-3.287,0,null,"1,4-Butanediamine_1,4-Diaminobutane_Tetramethylenediamine","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[331,89.01129,"C2H3NO3","Oxamate",null,11.216234696605241,null,null,"KEGG_Metacyc","allantoin degradation IV (anaerobic)",null,"C01444",null,null,"OXAMATE","471-47-6",7818,null,"SOWBFZRMHSNYGE-UHFFFAOYSA-N","NC(=O)C(O)=O",-1.07,-2.13,{"v":6.309573444801939E-16,"d":"0.00"},{"v":0.9999998832985256,"d":"1.00"},1,0,0,0.022,89.01,2,3,null,-6.2,{"$nulls":5},{"v":2.5,"d":"2.50"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-3.98,"d":"-3.980"},{"v":-4.58,"d":"-4.580"},{"v":-4.6,"d":"-4.600"},0,null,"Oxamic acid_Oxalic monoamide",{"$nulls":9},"Ecocyc"]
[332,89.04768,"C3H7NO2","L-Alanine",{"v":12.27,"d":"12.27000"},13.180427908992977,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Alanine and aspartate metabolism__Cysteine metabolism__Taurine and hypotaurine metabolism__Selenoamino acid metabolism__D-Alanine metabolism__Carbon fixation__Reductive carboxylate cycle (CO2 fixation)","map00250+C00041","C00041",null,"HMDB00161","L-ALPHA-ALANINE","56-41-7",6171,11,"QNAYBMKLOCPYGJ-REOHCLBHSA-N","C[C@H](N)C(O)=O",-2.98,-3.01,{"v":0.7597469266479578,"d":"0.76"},{"v":0.999999683772334,"d":"1.00"},1,0,0,0.022,89.05,2,3,null,9.5,{"$nulls":5},{"v":2.5,"d":"2.50"},{"$nulls":7},{"v":-2.98,"d":"-2.980"},{"v":-2.98,"d":"-2.980"},-3.092,0,null,"L-2-Aminopropionic acid_L-alpha-Alanine","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[333,89.04768,"C3H7NO2","beta-Alanine",{"v":12.53,"d":"12.53000"},13.932614488162448,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__Alanine and aspartate metabolism__beta-Alanine metabolism__Propanoate metabolism__Pantothenate and CoA biosynthesis","map00240+C00099","C00099",null,"HMDB00056","B-ALANINE","107-95-9",10343,36,"UCMIRNVEIXFBKS-UHFFFAOYSA-N","NCCC(O)=O",-3.3,-3.71,{"v":0.9522732789657962,"d":"0.95"},{"v":0.9999874109043694,"d":"1.00"},2,0,0,0.022,89.05,2,3,null,10.3,{"$nulls":5},{"v":4.1,"d":"4.10"},{"$nulls":7},{"v":-3.32,"d":"-3.320"},{"v":-3.31,"d":"-3.310"},-3.323,0,null,"3-Aminopropionic acid_3-Aminopropanoate","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[334,89.04768,"C3H7NO2","D-Alanine",null,13.180427908992977,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Alanine and aspartate metabolism__D-Alanine metabolism__Peptidoglycan biosynthesis__Vitamin B6 metabolism","map00250+C00133","C00133",null,"HMDB01310","D-ALANINE","338-69-2",4087,null,"QNAYBMKLOCPYGJ-UWTATZPHSA-N","C[C@@H](N)C(O)=O",-2.98,-3.01,{"v":0.7597469266479578,"d":"0.76"},{"v":0.999999683772334,"d":"1.00"},1,0,0,0.022,89.05,2,3,null,9.5,{"$nulls":5},{"v":2.5,"d":"2.50"},{"$nulls":7},{"v":-2.98,"d":"-2.980"},{"v":-2.98,"d":"-2.980"},-3.092,0,null,"D-2-Aminopropionic acid_D-Ala","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[335,89.04768,"C3H7NO2","Sarcosine",null,13.957993201923152,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Arginine and proline metabolism","map00260+C00213","C00213",null,"HMDB00271","SARCOSINE","107-97-1",9029,51,"FSYKKLYZXJSNPZ-UHFFFAOYSA-N","CNCC(O)=O",-3.32,-3.33,{"v":0.9522732789657962,"d":"0.95"},{"v":0.9999998741074747,"d":"1.00"},2,0,0,0.022,89.05,2,3,null,10.3,{"$nulls":5},{"v":2.1,"d":"2.10"},{"$nulls":7},{"v":-3.32,"d":"-3.320"},{"v":-3.32,"d":"-3.320"},{"v":-3.34,"d":"-3.340"},0,null,"N-Methylglycine","Central","TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme"]
[336,89.04768,"C3H7NO2","Urethane",null,6.928130558072105,null,null,"KEGG_Metacyc",null,null,"C01537",null,null,"URETHAN","51-79-6",9892,null,"JOYRKODLDBILNP-UHFFFAOYSA-N","CCOC(N)=O",-0.05,-0.05,{"v":0,"d":"0.00"},{"v":3.1622766601686953E-7,"d":"0.00"},2,0,0,0.011,89.05,1,1,{"$nulls":7},{"v":15.5,"d":"15.50"},{"$nulls":7},{"v":-0.05,"d":"-0.050"},{"v":-0.05,"d":"-0.050"},-0.054,0,null,"Ethyl carbamate"]
[337,89.04768,"C3H7NO2","2-Nitropropane",null,7.645021715856377,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","2-nitropropane degradation",null,"C02116",null,null,"CPD-244","79-46-9",1226,null,"FGLBSLMDCBOPQK-UHFFFAOYSA-N","CC(C)[N+]([O-])=O",0.79,0.79,{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},1,0,0,{"v":0,"d":"0.000"},89.05,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":9,"d":"9.00"},{"$nulls":7},{"v":0.79,"d":"0.790"},{"v":0.78,"d":"0.780"},0.509,0]
[338,89.04768,"C3H7NO2","HMMF",null,7.88803168340753,null,null,"KEGG",null,null,"C11488",{"$nulls":3},"20546-32-1",null,null,"KOCFTADHOAAXFC-UHFFFAOYSA-N","CN(CO)C=O",-1.21,-1.21,{"v":1.6479889268839714E-11,"d":"0.00"},{"v":9.99990000099999e-06,"d":"0.00"},1,0,0,0.011,89.05,1,2,null,-1.8,{"v":-3.2,"d":"-3.20"},{"$nulls":4},{"v":14,"d":"14.00"},{"$nulls":7},{"v":-1.21,"d":"-1.210"},{"v":-1.21,"d":"-1.210"},-1.212,0,null,"N-Hydroxymethyl-N-methylformamide"]
[339,89.04768,"C3H7NO2","1-nitropropane",null,7.3090133357881655,null,null,"Metacyc",{"$nulls":5},"CPD-8127",{"$nulls":3},"JSZOAYXJRCEYSX-UHFFFAOYSA-N","CCC[N+]([O-])=O",1.1,0.9,{"v":1,"d":"1.00"},{"v":1.3338605754168775,"d":"1.33"},2,0,0,{"v":0,"d":"0.000"},89.05,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":9.3,"d":"9.30"},{"$nulls":7},{"v":0.9,"d":"0.900"},{"v":0.89,"d":"0.890"},0.734,0]
[340,89.04768,"C3H7NO2","glycine methyl ester",null,7.486256212028884,null,null,"Metacyc",{"$nulls":5},"CPD-9383",{"$nulls":3},"KQSSATDQUYCRGS-UHFFFAOYSA-N","COC(=O)CN",-1.04,-3.93,{"v":0.012432735254442426,"d":"0.01"},{"v":0,"d":"0.00"},2,0,0,0.011,89.05,1,2,null,7.1,{"v":-7.5,"d":"-7.50"},{"$nulls":12},{"v":-2.59,"d":"-2.590"},{"v":-1.17,"d":"-1.170"},-1.007,0]
[341,89.05891,"C2H7N3O","N-(Aminomethyl)urea",null,11.357959301698848,null,null,"KEGG",null,null,"C06383",{"$nulls":4},7094,null,"CKLDBLDTILPFHV-UHFFFAOYSA-N","NCNC(N)=O",-1.83,-4.85,{"v":0.11181576977851498,"d":"0.11"},{"v":7.9432760376743888E-7,"d":"0.00"},1,0,0,0.034,89.06,3,2,null,8.1,{"v":-3.4,"d":"-3.40"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":-4.27,"d":"-4.270"},{"v":-2.58,"d":"-2.580"},-1.876,0]
[342,89.08406,"C4H11NO","N-dimethylethanolamine",null,8.695372937984661,null,null,"Metacyc","superpathway of choline biosynthesis __ choline biosynthesis II",{"$nulls":4},"CPD-5602",{"$nulls":3},"UEEJHVSXFDXPFK-UHFFFAOYSA-O","CN(C)CCO",-0.59,-4,{"v":0.5000000000031622,"d":"0.50"},{"v":2.5118858005523962E-7,"d":"0.00"},2,0,0,0.011,89.08,1,2,null,9,{"v":-2.5,"d":"-2.50"},{"$nulls":4},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":-3.71,"d":"-3.710"},{"v":-2.13,"d":"-2.130"},-0.815,0,{"$nulls":5},"PfApicyc"]
[343,89.98724,"C3H3OCl","cis-3-Chloroallyl aldehyde",null,6.173375133354485,null,"Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641+C16348","C16348",{"$nulls":6},"ZSOPPQGHWJVKJB-UPHRSURJSA-N","Cl\\C=C/C=O",0.52,0.69,{"v":5.011872336272689e-15,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},89.99,0,1,null,-5.3,{"$nulls":13},{"v":0.69,"d":"0.690"},{"v":0.69,"d":"0.690"},0.692,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[344,89.98724,"C3H3OCl","3-Chloroallyl aldehyde",null,6.173375133354485,null,"Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641+C06613","C06613",{"$nulls":6},"ZSOPPQGHWJVKJB-OWOJBTEDSA-N","Cl\\C=C\\C=O",0.69,0.69,{"v":5.011872336272689e-15,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},89.99,0,1,null,-5.3,{"$nulls":13},{"v":0.69,"d":"0.690"},{"v":0.69,"d":"0.690"},0.692,0,null,"trans-3-Chloroallyl aldehyde",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[345,89.99531,"C2H2O4","Oxalate",null,13.500760667613385,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Glyoxylate and dicarboxylate metabolism","map00630+C00209","C00209","LMFA01170031","HMDB02329","OXALATE","144-62-7",7811,113,"MUBZPKHOEPUJKR-UHFFFAOYSA-N","OC(=O)C(O)=O",-0.26,-2.48,{"v":0,"d":"0.00"},{"v":1.9999873857855057,"d":"2.00"},1,0,0,0.022,90,2,4,{"$nulls":7},{"v":1.4,"d":"1.40"},{"v":4.1,"d":"4.10"},{"$nulls":6},{"v":-5.1,"d":"-5.100"},{"v":-6.89,"d":"-6.890"},-7.304,0,null,"Oxalic acid_Ethanedioic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[346,90.01394,"C3H6OS","Propanethial S-oxide",null,5.991505176247876,null,null,"KEGG_Metacyc","isoalliin degradation",null,"C08389",null,null,"CPD-9305","32157-29-2",null,null,"BAZSXBOAXJLRNH-UHFFFAOYSA-N","CCC=S=O",1.15,1.15,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},90.01,0,1,{"$nulls":15},{"v":1.15,"d":"1.150"},{"v":1.15,"d":"1.150"},1.146,0,null,"Thiopropanal S-oxide"]
[347,90.01394,"C3H6OS","allylsulfenate",null,6.350458383791751,null,null,"Metacyc","alliin degradation",{"$nulls":4},"CPD-9273",{"$nulls":3},"WLHNIAVMSNXYHO-UHFFFAOYSA-N","OSCC=C",0.81,1.16,{"v":6.309573444797961E-13,"d":"0.00"},{"v":9.99990000099999e-06,"d":"0.00"},2,0,0,0.011,90.01,1,1,null,-3.2,{"$nulls":5},{"v":14,"d":"14.00"},{"$nulls":7},{"v":1.16,"d":"1.160"},{"v":1.16,"d":"1.160"},1.157,0]
[348,90.01394,"C3H6OS","1-propenylsulfenate",null,6.557567726413688,null,null,"Metacyc","isoalliin degradation",{"$nulls":4},"CPD-9304",{"$nulls":3},"MJPOWQTYEJVYKF-NSCUHMNNSA-N","CC=CSO",0.96,1.19,{"v":5.011872336270202e-13,"d":"0.00"},{"v":9.99990000099999e-06,"d":"0.00"},1,0,0,0.011,90.01,1,1,null,-3.3,{"$nulls":5},{"v":14,"d":"14.00"},{"$nulls":7},{"v":1.19,"d":"1.190"},{"v":1.19,"d":"1.190"},1.189,0]
[349,90.0317,"C3H6O3","(R)-Lactate",{"v":5.7,"d":"5.70000"},10.566501153817427,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Pyruvate metabolism","map00620+C00256","C00256","LMFA01050002","HMDB01311","D-LACTATE","10326-41-7",341,6150,"JVTAAEKCZFNVCJ-UWTATZPHSA-N","C[C@@H](O)C(O)=O",-0.47,-0.65,{"v":1.9952623149684847E-13,"d":"0.00"},{"v":0.9999962023464876,"d":"1.00"},1,0,0,0.022,90.03,2,3,null,-3.7,{"$nulls":5},{"v":3.8,"d":"3.80"},{"v":14.6,"d":"14.60"},{"$nulls":6},{"v":-2.19,"d":"-2.190"},{"v":-3.74,"d":"-3.740"},-3.992,0,null,"D-Lactate_D-Lactic acid_D-2-Hydroxypropanoic acid_D-2-Hydroxypropionic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[350,90.0317,"C3H6O3","Glyceraldehyde",null,8.852724822287678,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","GlycerolipidMetabolism",null,"C02154",null,"HMDB01051","CPD0-1551","367-47-5",5445,4176,"MNQZXJOMYWMBOU-UHFFFAOYSA-N","OCC(O)C=O",-1.68,-1.68,{"v":1.1995513503601635E-12,"d":"0.00"},{"v":1.5925873149223575E-4,"d":"0.00"},2,0,0,0.022,90.03,2,3,null,-3,{"v":-3.7,"d":"-3.70"},{"v":-7.6,"d":"-7.60"},{"$nulls":3},{"v":12.8,"d":"12.80"},{"v":15.1,"d":"15.10"},{"v":18.7,"d":"18.70"},{"$nulls":5},{"v":-1.68,"d":"-1.680"},{"v":-1.68,"d":"-1.680"},-1.677,0,null,"2,3-Dihydroxypropionaldehyde_2,3-Dihydroxypropanal_Glycerose_Aldotriose","Central","Trypanocyc"]
[351,90.0317,"C3H6O3","3-Hydroxypropanoate",null,10.392481729432902,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","beta-Alanine metabolism__Propanoate metabolism","map00410+C01013","C01013","LMFA01050003","HMDB00700","3-HYDROXY-PROPIONATE","503-66-2",1553,5668,"ALRHLSYJTWAHJZ-UHFFFAOYSA-N","OCCC(O)=O",-0.8,-0.88,{"v":3.1622776601583793E-12,"d":"0.00"},{"v":0.9999842513192501,"d":"1.00"},2,0,0,0.022,90.03,2,3,null,-2.5,{"$nulls":5},{"v":4.2,"d":"4.20"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-2.12,"d":"-2.120"},{"v":-3.84,"d":"-3.840"},{"v":-4.31,"d":"-4.310"},0,null,"3-Hydroxypropanoic acid_3-Hydroxypropionate_3-Hydroxypropionic acid_Hydracrylic acid","Central","TBR","Pbcyc","PfApicyc_pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[352,90.0317,"C3H6O3","Glycerone",null,8.7369197736031,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Glycerolipid metabolism__Methane metabolism","map00561+C00184","C00184",null,"HMDB01882","DIHYDROXYACETONE","96-26-4",5453,3227,"RXKJFZQQPQGTFL-UHFFFAOYSA-N","OCC(=O)CO",-1.53,-1.53,{"v":1.0023784483257462E-12,"d":"0.00"},{"v":3.793131026764165E-5,"d":"0.00"},2,0,0,0.022,90.03,2,3,null,-3.3,{"v":-3.3,"d":"-3.30"},{"v":-8.4,"d":"-8.40"},{"$nulls":3},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"$nulls":6},{"v":-1.53,"d":"-1.530"},{"v":-1.53,"d":"-1.530"},-1.528,0,null,"Dihydroxyacetone_1,3-Dihydroxyacetone_1,3-Dihydroxy-2-propanone_1,3-Dihydroxypropan-2-one","Central","Trypanocyc_TBR",null,"pfa","lma_Leishcyc","tcr","hsa","dme","Yeastcyc","Ecocyc"]
[353,90.0317,"C3H6O3","(S)-Lactate",null,10.566501153817427,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycolysis / Gluconeogenesis__Pyruvate metabolism__Propanoate metabolism__Styrene degradation","map00010+C00186","C00186",null,"HMDB00190","L-LACTATE","79-33-4",422,116,"JVTAAEKCZFNVCJ-REOHCLBHSA-N","C[C@H](O)C(O)=O",-0.47,-0.65,{"v":1.9952623149684847E-13,"d":"0.00"},{"v":0.9999962023464876,"d":"1.00"},1,0,0,0.022,90.03,2,3,null,-3.7,{"$nulls":5},{"v":3.8,"d":"3.80"},{"v":14.6,"d":"14.60"},{"$nulls":6},{"v":-2.19,"d":"-2.190"},{"v":-3.74,"d":"-3.740"},-3.992,0,null,"L-Lactate_L-Lactic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[354,90.0317,"C3H6O3","D-Glyceraldehyde",null,8.852724822287678,"Central","Carbohydrate Metabolism","KEGG_Metacyc","Fructose and mannose metabolism__Glycerolipid metabolism","map00051+C00577","C00577",null,null,"GLYCERALD","453-17-8",4186,null,"MNQZXJOMYWMBOU-VKHMYHEASA-N","OC[C@@H](O)C=O",-1.68,-1.68,{"v":1.1995513503601635E-12,"d":"0.00"},{"v":1.5925873149223575E-4,"d":"0.00"},2,0,0,0.022,90.03,2,3,null,-3,{"v":-3.7,"d":"-3.70"},{"v":-7.6,"d":"-7.60"},{"$nulls":3},{"v":12.8,"d":"12.80"},{"v":15.1,"d":"15.10"},{"v":18.7,"d":"18.70"},{"$nulls":5},{"v":-1.68,"d":"-1.680"},{"v":-1.68,"d":"-1.680"},-1.677,0,null,null,"Central","Trypanocyc_TBR",null,"pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme"]
[355,90.04293,"C2H6N2O2","Methylazoxymethanol",null,10.686910994399824,null,null,"KEGG_Metacyc",null,null,"C02390",null,null,"CPD-2421","590-96-5",6868,null,"BJNBRIBHKLJMAG-ARJAWSKDSA-N","C\\[N+]([O-])=N/CO",-1.42,-1.49,{"v":1.0000158486809394,"d":"1.00"},{"v":1.0001258766942425,"d":"1.00"},1,0,0,0.011,90.04,1,4,1,4.2,{"v":-3.7,"d":"-3.70"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":12.9,"d":"12.90"},{"$nulls":7},{"v":-1.42,"d":"-1.420"},{"v":-1.42,"d":"-1.420"},{"v":-1.42,"d":"-1.420"},0,null,"CH3-N(O)=N-CH2OH"]
[356,90.04293,"C2H6N2O2","N-(Hydroxymethyl)urea",null,10.565936376773585,null,null,"KEGG_Metacyc",null,null,"C06384",null,null,"N-HYDROXYMETHYLUREA","1000-82-4",7097,null,"VGGLHLAESQEWCR-UHFFFAOYSA-N","NC(=O)NCO",-1.72,-1.72,{"v":1.5011872336260202E-12,"d":"0.00"},{"v":1.7943119253009547E-5,"d":"0.00"},1,0,0,0.033,90.04,3,2,null,-3,{"v":-3.3,"d":"-3.30"},{"$nulls":4},{"v":14,"d":"14.00"},{"v":14.1,"d":"14.10"},{"$nulls":6},{"v":-1.72,"d":"-1.720"},{"v":-1.72,"d":"-1.720"},{"v":-1.72,"d":"-1.720"},0]
[357,90.05032,"C4H10S","Diethyl sulfide",null,5.604335242246631,null,null,"KEGG",null,null,"C02272",{"$nulls":3},"352-93-2",4526,null,"LJSQFQKUNVCTIA-UHFFFAOYSA-N","CCSCC",1.73,1.73,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},90.05,0,0,{"$nulls":15},{"v":1.73,"d":"1.730"},{"v":1.73,"d":"1.730"},{"v":1.73,"d":"1.730"},0,null,"Ethyl sulfide_Ethyl thioether_Diethyl thioether"]
[358,90.06808,"C4H10O2","(R,R)-Butane-2,3-diol",null,8.250082388133704,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism","map00650+C03044","C03044",null,"HMDB03156","BUTANEDIOL","24347-58-8",357,104,"OWBTYPJTUOEWEK-QWWZWVQMSA-N","C[C@@H](O)[C@@H](C)O",-0.38,-0.38,{"v":1.999999999998e-12,"d":"0.00"},{"v":6.5090598260222539E-6,"d":"0.00"},1,0,0,0.022,90.07,2,2,null,-3,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":14.2,"d":"14.20"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-0.38,"d":"-0.380"},{"v":-0.38,"d":"-0.380"},-0.376,0,null,"(R,R)-2,3-Butanediol_(R,R)-2,3-Butylene glycol","Central","Trypanocyc_TBR",null,"pfa","lma_Leishcyc","tcr","hsa","dme","Yeastcyc"]
[359,90.06808,"C4H10O2","(S,S)-Butane-2,3-diol",null,8.250082388133704,"Central","Carbohydrate Metabolism","KEGG_Metacyc","Butanoate metabolism","map00650+C03046","C03046",null,null,"CPD-346","19132-06-0",445,null,"OWBTYPJTUOEWEK-IMJSIDKUSA-N","C[C@H](O)[C@H](C)O",-0.38,-0.38,{"v":1.999999999998e-12,"d":"0.00"},{"v":6.5090598260222539E-6,"d":"0.00"},1,0,0,0.022,90.07,2,2,null,-3,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":14.2,"d":"14.20"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-0.38,"d":"-0.380"},{"v":-0.38,"d":"-0.380"},-0.376,0,null,"(S,S)-2,3-Butanediol_(S,S)-2,3-Butylene glycol","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[360,90.06808,"C4H10O2","2-Ethoxyethanol",null,6.758495762124937,null,null,"KEGG",null,null,"C14687",{"$nulls":3},"110-80-5",34272,null,"ZNQVEEAIQZEUHB-UHFFFAOYSA-N","CCOCCO",-0.39,-0.21,{"v":2.0746951384373237E-12,"d":"0.00"},{"v":7.9432760376743888E-7,"d":"0.00"},3,0,0,0.011,90.07,1,2,null,-2.7,{"v":-4.1,"d":"-4.10"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":-0.21,"d":"-0.210"},{"v":-0.21,"d":"-0.210"},-0.209,0]
[361,90.06808,"C4H10O2","tertiary butyl hydroperoxide",null,6.653777926819422,null,null,"Metacyc",{"$nulls":5},"BUTYL-HYDROPEROXIDE",{"$nulls":3},"CIHOLLKRGTVIJN-UHFFFAOYSA-N","CC(C)(C)OO",0.49,0.98,{"v":7.103901679525821e-14,"d":"0.00"},{"v":0.001991289170728323,"d":"0.00"},1,0,0,0.011,90.07,1,2,null,-4.2,{"v":-5.1,"d":"-5.10"},{"$nulls":4},{"v":11.7,"d":"11.70"},{"$nulls":7},{"v":0.99,"d":"0.990"},{"v":0.99,"d":"0.990"},0.984,0]
[362,90.06808,"C4H10O2","(R,S)-2,3-butanediol",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12004",{"$nulls":34},0]
[363,90.06808,"C4H10O2","1,2-butanediol",null,7.848527903966915,null,null,"Metacyc",{"$nulls":5},"CPD-12010",{"$nulls":3},"BMRWNKZVCUKKSR-UHFFFAOYSA-N","CCC(O)CO",-0.43,-0.27,{"v":2.2589254117915813E-12,"d":"0.00"},{"v":5.1703365116615423E-6,"d":"0.00"},2,0,0,0.022,90.07,2,2,null,-2.9,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":14.3,"d":"14.30"},{"v":15.8,"d":"15.80"},{"$nulls":6},{"v":-0.27,"d":"-0.270"},{"v":-0.27,"d":"-0.270"},{"v":-0.27,"d":"-0.270"},0]
[364,90.07931,"C3H10N2O","DL-1,3-diaminopropan-2-ol",null,17.665997924391732,null,null,"Metacyc",{"$nulls":5},"CPD0-1258",{"$nulls":3},"UYBWIEGTWASWSR-UHFFFAOYSA-P","NCC(O)CN",-2.08,-8.11,{"v":1.000000000001,"d":"1.00"},{"v":2.5118801219519865E-6,"d":"0.00"},2,0,0,0.033,90.08,3,3,null,9.9,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":-7.53,"d":"-7.530"},{"v":-5.18,"d":"-5.180"},-3.005,0]
[365,90.07931,"C3H10N2O","N4-hydroxy-1-aminopropane",null,14.499641811999076,null,null,"Metacyc","rhizobactin 1021 biosynthesis",{"$nulls":4},"CPD-1022",{"$nulls":3},"ANASLDNQNLOBFE-UHFFFAOYSA-O","NCCCNO",-1.37,-4.79,{"v":0.8881905397605293,"d":"0.89"},{"v":7.943281716285494E-8,"d":"0.00"},3,0,0,0.033,90.08,3,3,null,9.9,{"v":3.8,"d":"3.80"},{"v":-2.3,"d":"-2.30"},{"$nulls":3},{"v":16.1,"d":"16.10"},{"$nulls":7},{"v":-4.28,"d":"-4.280"},{"v":-3.62,"d":"-3.620"},-2.172,0]
[366,90.9728,"CHNO2S","cyanosulfurous acid anion",null,8.017490740495301,null,null,"HMDB",{"$nulls":4},"HMDB12916",{"$nulls":5},"O[S]([O-])C",-0.73,-0.73,{"v":1.702276076403303e-12,"d":"0.00"},{"v":8.31758298290276e-06,"d":"0.00"},0,0,0,0.0125,80.11,1,2,null,-3.07,-3.07,{"$nulls":4},14.08,19.84,{"$nulls":6},-0.731,-0.731,-0.731,0]
[367,91.02694,"C2H5NO3","carboxymethoxylamine",null,10.494303843094535,null,null,"Metacyc",{"$nulls":5},"CARBOXYMETHOXYLAMINE","645-88-5",null,null,"NQRKYASMKDDGHT-UHFFFAOYSA-M","NOCC(O)=O",-1.94,-2.25,{"v":3.1621776633305573E-5,"d":"0.00"},{"v":0.9999984151093194,"d":"1.00"},2,0,0,0.022,91.03,2,4,null,4.5,{"$nulls":5},{"v":3.2,"d":"3.20"},{"$nulls":7},{"v":-3.07,"d":"-3.070"},{"v":-4.3,"d":"-4.300"},-4.411,0]
[368,91.02694,"C2H5NO3","2-nitroethanol",null,10.459269525960156,null,null,"Metacyc",{"$nulls":5},"CPD-8149",{"$nulls":3},"UGXHCASBUYZZDN-UHFFFAOYSA-N","OCC[N+]([O-])=O",-0.45,-0.67,{"v":1.000000000001585,"d":"1.00"},{"v":1.9875685236693845,"d":"1.99"},2,0,0,0.011,91.03,1,3,1,-2.8,{"$nulls":4},{"v":1,"d":"1.00"},{"v":7.1,"d":"7.10"},{"v":14.9,"d":"14.90"},{"$nulls":6},{"v":-0.68,"d":"-0.680"},{"v":-1.18,"d":"-1.180"},-2.577,0]
[369,91.06333,"C3H9NO2","3-Aminopropane-1,2-diol",null,13.84735418037171,null,null,"KEGG_Metacyc",null,null,"C06057",null,null,"3-AMINO-12-PROPANEDIOL",{"$nulls":3},"KQIGMPWTAHJUMN-VKHMYHEASA-N","NC[C@H](O)CO",-1.95,-4.98,{"v":0.6131368201547737,"d":"0.61"},{"v":1.0199426192686171E-5,"d":"0.00"},2,0,0,0.033,91.06,3,3,null,9.2,{"v":-3,"d":"-3.00"},{"v":-3.2,"d":"-3.20"},{"$nulls":3},{"v":14,"d":"14.00"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-4.9,"d":"-4.900"},{"v":-3.75,"d":"-3.750"},-2.371,0]
[370,91.06333,"C3H9NO2","serinol",null,13.854768995443443,null,null,"Metacyc",{"$nulls":5},"CPD-9382","534-03-2",295310,null,"KJJPLEZQSCZCKE-UHFFFAOYSA-O","NC(CO)CO",-2.03,-4.98,{"v":0.6131368201563124,"d":"0.61"},{"v":1.90111834659553E-6,"d":"0.00"},2,0,0,0.033,91.06,3,3,null,9.2,{"v":-2.8,"d":"-2.80"},{"v":-2.8,"d":"-2.80"},{"$nulls":3},{"v":14.8,"d":"14.80"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-4.9,"d":"-4.900"},{"v":-3.76,"d":"-3.760"},-2.376,0]
[371,91.9932,"C2H4O2S","Thioglycolate",null,10.034994518504378,null,null,"KEGG_Metacyc",null,null,"C02086",null,null,"THIOGLYCOLATE","68-11-1",9554,null,"CWERGRDVMFNCDR-UHFFFAOYSA-N","OC(=O)CS",0,-0.08,{"v":1.2589254117941713E-19,"d":"0.00"},{"v":1.111799921097377,"d":"1.11"},1,0,0,0.022,91.99,2,2,null,-9.9,{"$nulls":5},{"v":4.2,"d":"4.20"},{"v":9.9,"d":"9.90"},{"$nulls":6},{"v":-1.32,"d":"-1.320"},{"v":-3.03,"d":"-3.030"},-3.554,0,null,"Mercaptoacetic acid_Mercaptoethanoic acid_Thioglycolic acid",{"$nulls":9},"Ecocyc"]
[372,92.00289,"C3H5OCl","trans-3-Chloro-2-propene-1-ol",null,6.879712716947477,null,"Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641+C06611","C06611",{"$nulls":4},10710,null,"HJGHXDNIPAWLLE-OWOJBTEDSA-N","OCC=CCl",0.53,0.53,{"v":3.1622776601583793E-12,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},1,0,0,0.011,92,1,1,null,-2.5,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":0.53,"d":"0.530"},{"v":0.53,"d":"0.530"},{"v":0.53,"d":"0.530"},0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[373,92.00289,"C3H5OCl","cis-3-Chloro-2-propene-1-ol",null,6.879712716947477,null,"Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641+C06612","C06612",{"$nulls":4},10473,null,"HJGHXDNIPAWLLE-UPHRSURJSA-N","OCC=CCl",0.53,0.53,{"v":3.1622776601583793E-12,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},1,0,0,0.011,92,1,1,null,-2.5,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":0.53,"d":"0.530"},{"v":0.53,"d":"0.530"},{"v":0.53,"d":"0.530"},0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[374,92.00289,"C3H5OCl","Epichlorohydrin",null,6.179582148810287,null,null,"KEGG",null,null,"C14449",{"$nulls":3},"106-89-8",34737,null,"BRLQWZUYTZBJKN-UHFFFAOYSA-N","C1C(O1)CCl",0.68,0.68,{"v":6.49577313866468E-14,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},92.00289249,0,1,null,-4.187369151,{"$nulls":13},0.677,0.677,0.677,0,null,"1-Chloro-2,3-epoxypropane"]
[375,92.02959,"C3H8OS","methylmercaptoethanol",null,6.761946410365934,null,null,"Metacyc",{"$nulls":5},"CPD-7677",{"$nulls":3},"WBBPRCNXBQTYLF-UHFFFAOYSA-N","CSCCO",0.11,0.27,{"v":2.5118864315032726E-12,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},2,0,0,0.011,92.03,1,1,null,-2.6,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":0.27,"d":"0.270"},{"v":0.27,"d":"0.270"},0.274,0]
[376,92.02959,"C3H8OS","mercapto-2-propanol",null,7.758483328866914,null,null,"Metacyc",{"$nulls":5},"CPD-7678",{"$nulls":3},"FETFXNFGOYOOSP-UHFFFAOYSA-N","CC(O)CS",0.06,0.3,{"v":1.995262566153545e-12,"d":"0.00"},{"v":0.1118158956706422,"d":"0.11"},1,0,0,0.022,92.03,2,1,null,-2.7,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":9.9,"d":"9.90"},{"v":15.9,"d":"15.90"},{"$nulls":6},{"v":0.3,"d":"0.300"},{"v":0.3,"d":"0.300"},{"v":0.26,"d":"0.260"},0]
[377,92.04735,"C3H8O3","Glycerol",null,10.195670086227182,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Galactose metabolism__Glycerolipid metabolism","map00052+C00116","C00116",null,"HMDB00131","GLYCEROL","56-81-5",5448,105,"PEDCQBHIVMGVHV-UHFFFAOYSA-N","OCC(O)CO",-1.84,-1.84,{"v":2.3981071705513384E-12,"d":"0.00"},{"v":2.5828623137136005E-5,"d":"0.00"},2,0,0,0.033,92.05,3,3,null,-3,{"v":-3,"d":"-3.00"},{"v":-3.4,"d":"-3.40"},{"$nulls":3},{"v":13.6,"d":"13.60"},{"v":15.2,"d":"15.20"},{"v":16.1,"d":"16.10"},{"$nulls":5},{"v":-1.84,"d":"-1.840"},{"v":-1.84,"d":"-1.840"},-1.839,0,null,"Glycerin_1,2,3-Trihydroxypropane_1,2,3-Propanetriol","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[378,92.0626,"C7H8","Toluene",null,5.680022740805317,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation__Benzoate degradation via CoA ligation","map00622+C01455","C01455",null,null,"TOLUENE","108-88-3",9624,null,"YXFVVABEGXRONW-UHFFFAOYSA-N","Cc1ccccc1",2.49,2.49,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},92.06,0,0,{"$nulls":15},{"v":2.49,"d":"2.490"},{"v":2.49,"d":"2.490"},2.487,0,null,"Methylbenzene_Toluol",null,"TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[379,92.97069,"CH3NS2","sodium diethyldithiocarbamate",null,7.917260761734195,null,null,"Metacyc",{"$nulls":5},"DIETHYLDITHIOCARBAMATE",{"$nulls":3},"DKVNPHBNOWQYFE-UHFFFAOYSA-M","NC(S)=S",0.54,-0.13,{"v":0,"d":"0.00"},{"v":0.9999998741074747,"d":"1.00"},0,0,0,0.022,92.97,2,0,{"$nulls":7},{"v":2.1,"d":"2.10"},{"$nulls":7},{"v":-0.29,"d":"-0.290"},{"v":-0.3,"d":"-0.300"},-0.296,0]
[380,93.05785,"C6H7N","Aniline",null,6.816888872072095,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Naphthalene and anthracene degradation","map00626+C00292","C00292",null,"HMDB03012","ANILINE","62-53-3",2732,489,"PAYRUJLWNCNPSJ-UHFFFAOYSA-N","Nc1ccccc1",1.14,0.01,{"v":3.9809132225250454E-5,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.011,93.06,1,1,null,4.6,{"$nulls":13},{"v":1.09,"d":"1.090"},{"v":1.14,"d":"1.140"},1.144,0,null,"Phenylamine_Benzenamine_Arylamine"]
[381,93.05785,"C6H7N","N-Methylpyridinium",null,12.798745016622357,null,null,"KEGG_Metacyc",null,null,"C02724",null,null,"CPD-393",null,7324,null,"PQBAWAQIRZIWIV-UHFFFAOYSA-N","C[n+]1ccccc1",-3.19,-3.19,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},94.07,0,0,1,{"$nulls":14},{"v":-3.19,"d":"-3.190"},{"v":-3.19,"d":"-3.190"},-3.188,0]
[382,93.05785,"C6H7N","2-Methylpyridine",null,6.298944588025352,null,null,"KEGG",null,null,"C14447",{"$nulls":3},"109-06-8",34297,null,"BSKHPKMHTQYZBB-UHFFFAOYSA-N","Cc1ccccn1",0.91,-0.51,{"v":6.3055948833989331E-4,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},93.06,0,1,null,5.8,{"$nulls":13},{"v":0.43,"d":"0.430"},{"v":0.88,"d":"0.880"},0.887,0,null,"2-Picoline"]
[383,93.92275,"Cl2Mg","MgCl2",null,8.293930514207759,null,null,"KEGG_Metacyc",null,null,"C07755",null,null,"MGCL2",{"$nulls":3},"TWRXJAOTZQYOKJ-UHFFFAOYSA-L","[Cl-][Mg++][Cl-]",0.47,0.47,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},93.92,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":8},{"v":0.47,"d":"0.470"},{"v":0.47,"d":"0.470"},0.469,0,null,"Magnesium chloride_Magnesium chloride anhydrous"]
[384,93.93771,"C2Cl2","Dichloroacetylene",null,6.020752544791754,null,null,"KEGG",null,null,"C11089",{"$nulls":3},"7572-29-4",null,null,"ZMJOVJSTYLQINE-UHFFFAOYSA-N","ClC#CCl",1.56,1.56,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},93.94,0,0,{"$nulls":15},{"v":1.56,"d":"1.560"},{"v":1.56,"d":"1.560"},1.561,0]
[385,93.94181,"CH3Br","methyl bromide",null,6.24024317143771,null,null,"Metacyc",{"$nulls":5},"CPD-12221",{"$nulls":3},"GZUXJHMPEANEGY-UHFFFAOYSA-N","CBr",0.94,1.02,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},93.94,0,0,{"$nulls":15},{"v":1.02,"d":"1.020"},{"v":1.02,"d":"1.020"},1.022,0]
[386,93.98216,"C2H3O2Cl","Chloroacetic acid",null,8.66392236841828,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation__1,2-Dichloroethane degradation__Metabolism of xenobiotics by cytochrome P450","map00361+C06755","C06755",null,null,"CHLOROACETIC-ACID","79-11-8",3622,null,"FOCAUTSVDIKZOP-UHFFFAOYSA-N","OC(=O)CCl",0.42,-0.26,{"v":0,"d":"0.00"},{"v":0.9999987410761731,"d":"1.00"},1,0,0,0.011,93.98,1,2,{"$nulls":7},{"v":3.1,"d":"3.10"},{"$nulls":7},{"v":-2.1,"d":"-2.100"},{"v":-3.15,"d":"-3.150"},-3.214,0,null,"Chloroethanoic acid",null,"Trypanocyc_TBR",null,"pfa","lma","tcr","hsa","dme"]
[387,93.99109,"C2H6S2","Dimethyl disulfide",null,5.9134478563177755,null,null,"KEGG_HMDB",null,null,"C08371",null,"HMDB05879",null,"624-92-0",4608,null,"WQOXQRCZOLPYPM-UHFFFAOYSA-N","CSSC",1.35,1.35,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},93.99,0,0,{"$nulls":15},{"v":1.35,"d":"1.350"},{"v":1.35,"d":"1.350"},{"v":1.35,"d":"1.350"},0,null,"Methyl disulfide"]
[388,94.00885,"C2H6O2S","Sulfonylbismethane",null,7.39918156651642,null,null,"KEGG_Metacyc_HMDB","dimethylsulfide degradation II (oxidation) __ superpathway of dimethylsulfone degradation __ dimethylsulfone degradation",null,"C11142",null,"HMDB04983","CPD-10437","67-71-0",9349,7236,"HHVIBTZHLRERCL-UHFFFAOYSA-N","CS(C)(=O)=O",-1.3,-1.3,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},94.01,0,2,{"$nulls":15},{"v":-1.3,"d":"-1.300"},{"v":-1.3,"d":"-1.300"},-1.301,0,null,"Dimethyl sulfone"]
[389,94.04187,"C6H6O","Phenol",null,6.542258837042914,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tyrosine metabolism__Naphthalene and anthracene degradation__Benzoate degradation via CoA ligation","map00350+C00146","C00146",null,"HMDB00228","PHENOL","108-95-2",8071,128,"ISWSIDIOOBJBQZ-UHFFFAOYSA-N","Oc1ccccc1",1.67,1.67,{"v":3.1622776601683696E-15,"d":"0.00"},{"v":0.09090909090909091,"d":"0.09"},0,1,0,0.011,94.04,1,1,null,-5.5,{"$nulls":5},{"v":10,"d":"10.00"},{"$nulls":7},{"v":1.67,"d":"1.670"},{"v":1.67,"d":"1.670"},{"v":1.63,"d":"1.630"},0,null,"Benzenol_Hydroxybenzene_Phenic acid_Phenylic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[390,94.04187,"C6H6O","Arene oxide",null,6.268694089616146,null,null,"KEGG",null,null,"C01782",{"$nulls":6},"WDFZWSZNOFELJY-UHFFFAOYSA-N","O1C2C=CC=CC12",0.96,0.96,{"v":5.011872336272463e-14,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},94.04,0,1,null,-4.3,{"$nulls":13},{"v":0.96,"d":"0.960"},{"v":0.96,"d":"0.960"},0.955,0]
[391,94.0531,"C5H6N2","4-Aminopyridine",null,8.88440689120967,null,"Xenobiotics Drugs etc","KEGG",null,null,"C13728",{"$nulls":3},"504-24-5",34385,null,"NUKYPUAOHBNCPY-UHFFFAOYSA-N","Nc1ccncc1",-0.07,-1.06,{"v":0.44268836623772007,"d":"0.44"},{"v":0,"d":"0.00"},0,1,0,0.011,94.05,1,2,null,8.9,{"v":-4.9,"d":"-4.90"},{"$nulls":12},{"v":-1.06,"d":"-1.060"},{"v":-0.97,"d":"-0.970"},-0.311,0,null,"4-AP"]
[392,94.0531,"C5H6N2","glutaronitrile",null,6.189967974874904,null,null,"Metacyc",{"$nulls":5},"CPD-8864",{"$nulls":3},"ZTOMUSMDRMJOTH-UHFFFAOYSA-N","N#CCCCC#N",-0.3,0.16,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},94.05,0,2,{"$nulls":15},{"v":0.16,"d":"0.160"},{"v":0.16,"d":"0.160"},0.162,0]
[393,95.03711,"C5H5NO","2-Hydroxypyridine",null,7.429370702970568,null,null,"KEGG_Metacyc",null,null,"C02502",null,null,"2-HYDROXYPYRIDINE","142-08-5",1172,null,"UBQKCCHYAOITMY-UHFFFAOYSA-N","O=c1cccc[nH]1",0.02,0.02,{"v":5.011872336270202e-13,"d":"0.00"},{"v":0.003965285619152197,"d":"0.00"},0,1,0,0.011,95.04,1,1,null,-3.3,{"$nulls":5},{"v":11.4,"d":"11.40"},{"$nulls":7},{"v":0.02,"d":"0.020"},{"v":0.02,"d":"0.020"},0.015,0,null,"2-Pyridone_2-Pyridinol"]
[394,95.03711,"C5H5NO","pyridine-N-oxide",null,9.03257661151229,null,null,"Metacyc",{"$nulls":5},"CPD0-2087",{"$nulls":3},"ILVXOBCQQYKLDS-UHFFFAOYSA-N","[O-][N+]1=CC=CC=C1",-0.81,-0.51,{"v":1.00000001,"d":"1.00"},{"v":1,"d":"1.00"},0,1,0,{"v":0,"d":"0.000"},95.04,0,1,1,1,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":-0.51,"d":"-0.510"},{"v":-0.51,"d":"-0.510"},-0.505,0]
[395,95.03711,"C5H5NO","3-hydroxypyridine",null,7.113712111111702,null,null,"Metacyc",{"$nulls":5},"CPD-12318",{"$nulls":3},"GRFNBEZIAWKNCO-UHFFFAOYSA-N","OC1=CN=CC=C1",0.45,-0.47,{"v":1.9948642872551136E-4,"d":"0.00"},{"v":0.38686317984685736,"d":"0.39"},0,1,0,0.011,95.04,1,2,null,5.3,{"v":-5.4,"d":"-5.40"},{"$nulls":4},{"v":9.2,"d":"9.20"},{"$nulls":7},{"v":0.28,"d":"0.280"},{"v":0.44,"d":"0.440"},0.229,0]
[396,95.94782,"CH4Se","Methaneselenol",null,6.519454638342928,"Central","Amino Acid Metabolism","KEGG","Selenoamino acid metabolism","map00450+C05703","C05703",{"$nulls":6},"APKHDKJWSHYLEU-UHFFFAOYSA-N","C[Se]",0.39,0.39,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},94.94,0,0,{"$nulls":15},{"v":0.39,"d":"0.390"},{"v":0.39,"d":"0.390"},{"v":0.39,"d":"0.390"},0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[397,95.95336,"C2H2Cl2","trans-1,2-Dichloroethene",null,5.9510411409911,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation","map00625+C06791","C06791",null,null,"TRANS-12-DCE","540-59-0",10701,null,"KFUSEUYYWQURPO-OWOJBTEDSA-N","ClC=CCl",1.74,1.74,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},95.95,0,0,{"$nulls":15},{"v":1.74,"d":"1.740"},{"v":1.74,"d":"1.740"},1.741,0,null,"trans-Acetylene dichloride",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[398,95.95336,"C2H2Cl2","cis-1,2-Dichloroethene",null,5.9510411409911,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Tetrachloroethene degradation","map00625+C06792","C06792",null,null,"DICHLOROETHENE","156-59-2",10455,null,"KFUSEUYYWQURPO-UPHRSURJSA-N","ClC=CCl",1.74,1.74,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},95.95,0,0,{"$nulls":15},{"v":1.74,"d":"1.740"},{"v":1.74,"d":"1.740"},1.741,0,null,"cis-Acetylene dichloride",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[399,95.95336,"C2H2Cl2","1,1-DCE",null,5.905526650256203,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Metabolism of xenobiotics by cytochrome P450","map00980+C14039","C14039",null,null,"11-DCE","75-35-4",34031,null,"LGXVIGDEPROXKC-UHFFFAOYSA-N","ClC(Cl)=C",1.82,1.86,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},95.95,0,0,{"$nulls":15},{"v":1.86,"d":"1.860"},{"v":1.86,"d":"1.860"},1.861,0,null,"1,1-Dichloroethylene_Vinylidene chloride",{"$nulls":3},"pfa",null,null,"hsa","dme"]
[400,95.96125,"[HPO4]2-","Hydrogenphosphate",null,10.484952392400338,null,null,"KEGG_HMDB",null,null,"C01293",null,"HMDB00973",{"$nulls":4},"NBIIXXVUZAFLBC-UHFFFAOYSA-L","OP([O-])([O-])=O",-1.02,-2.65,{"v":0,"d":"0.00"},{"v":2.990224823499502,"d":"2.99"},0,0,1,{"v":0.01,"d":"0.010"},95.96,1,4,{"$nulls":6},{"v":1,"d":"1.00"},{"v":1.8,"d":"1.80"},{"v":7,"d":"7.00"},{"v":12.9,"d":"12.90"},{"$nulls":5},{"v":-3.39,"d":"-3.390"},{"v":-3.97,"d":"-3.970"},-5.282,0,null,"[Pyruvate dehydrogenase (acetyl-transferring)] phosphate"]
[401,95.98812,"CH4O3S","Methanesulfonic acid",null,9.047742243690637,null,null,"KEGG_Metacyc","dimethylsulfide degradation II (oxidation) __ methanesulfonate degradation",null,"C11145",null,null,"CPD-3746","75-75-2",6813,null,"AFVFQIVMOAPDHO-UHFFFAOYSA-N","CS(O)(=O)=O",-0.96,-3.34,{"v":0,"d":"0.00"},{"v":0.9999999999748811,"d":"1.00"},0,0,0,{"v":0.01,"d":"0.010"},95.99,1,3,{"$nulls":7},{"v":-1.6,"d":"-1.60"},{"$nulls":7},{"v":-3.34,"d":"-3.340"},{"v":-3.34,"d":"-3.340"},-3.337,0]
[402,95.99272,"[2Cu]HO4S","copper sulfate(aq)",null,13.177139616119641,null,null,"Metacyc",{"$nulls":5},"CUSO4",null,23414,null,"ARUVKPQLZAKDPS-UHFFFAOYSA-L","OS(=O)(=O)O[2Cu+]",-1.35,-3.61,{"v":1,"d":"1.00"},{"v":0.999999999999,"d":"1.00"},1,0,0,{"v":0.01,"d":"0.010"},97,1,3,1,{"$nulls":6},{"v":-3,"d":"-3.00"},{"$nulls":7},{"v":-3.61,"d":"-3.610"},{"v":-3.61,"d":"-3.610"},{"v":-3.61,"d":"-3.610"},0]
[403,95.99763,"CH5O3P","methylphosphonate",null,10.437295546318389,null,null,"Metacyc",{"$nulls":5},"CPD0-1068",{"$nulls":3},"YACKEPLHDIMKIO-UHFFFAOYSA-N","CP(O)(O)=O",-1.39,-2.77,{"v":0,"d":"0.00"},{"v":1.8336623897506208,"d":"1.83"},0,0,0,0.021,96,2,3,{"$nulls":7},{"v":1.9,"d":"1.90"},{"v":8.3,"d":"8.30"},{"$nulls":6},{"v":-3.49,"d":"-3.490"},{"v":-3.56,"d":"-3.560"},{"v":-4.25,"d":"-4.250"},0]
[404,96.02113,"C5H4O2","Protoanemonin",null,6.354338455860698,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,4-Dichlorobenzene degradation","map00627+C07090","C07090",null,null,"CPD-10640","108-28-1",8585,null,"RNYZJZKPGHQTJR-UHFFFAOYSA-N","C=C1OC(=O)C=C1",0.76,0.76,{"v":1.258925411794166e-16,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},96.02,0,1,null,-6.9,{"$nulls":13},{"v":0.76,"d":"0.760"},{"v":0.76,"d":"0.760"},0.757,0,null,"4-Methylenebut-2-en-4-olide_cis-4-Methylenebut-2-en-4-olide"]
[405,96.02113,"C5H4O2","Furfural",null,8.882548045961183,null,null,"KEGG_Metacyc","methanofuran biosynthesis",null,"C14279",null,null,"CPD-7643","98-01-1",null,null,"HYBBIBNJHNGZAN-UHFFFAOYSA-N","OP(O)(=O)OCC1=COC(C=O)=C1",-0.5,-1.87,{"v":5.011903959049065e-14,"d":"0.00"},{"v":1.9950130711445913,"d":"2.00"},4,1,1,{"v":0.01,"d":"0.010"},206,2,4,null,-4.3,{"v":-9.5,"d":"-9.50"},{"$nulls":4},{"v":1.7,"d":"1.70"},{"v":6.7,"d":"6.70"},{"$nulls":6},{"v":-2.53,"d":"-2.530"},{"v":-3.29,"d":"-3.290"},-4.559,0,null,"2-Furaldehyde"]
[406,96.02113,"C5H4O2","2-pyrone",null,6.3591659532505505,null,null,"Metacyc",{"$nulls":5},"CPD-11706",null,37965,null,null,"O=C1OC=CC=C1",1.04,0.75,{"v":1.258925411794166e-16,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},96.02,0,1,null,-6.9,{"$nulls":13},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},0.746,0]
[407,96.03753,"C6H5F","Fluorobenzene",null,5.811293091002793,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Fluorobenzoate degradation","map00364+C11272","C11272",null,null,"CPD-8871","462-06-6",5115,null,"PYLWMHQQBFSUBP-UHFFFAOYSA-N","Fc1ccccc1",2.12,2.12,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},96.04,0,0,{"$nulls":15},{"v":2.12,"d":"2.120"},{"v":2.12,"d":"2.120"},2.116,0]
[408,96.05751,"C6H8O","Cyclohex-2-enone",null,6.050317778728095,null,null,"KEGG_Metacyc",null,null,"C02395",null,null,"CPD-282","930-68-7",4007,null,"FWFSEYBSWVRWGL-UHFFFAOYSA-N","O=C1CCCC=C1",1.49,1.49,{"v":2.511886431509519e-14,"d":"0.00"},{"v":1.5848931922099222E-10,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},96.06,0,1,null,-4.6,{"$nulls":5},{"v":18.8,"d":"18.80"},{"$nulls":7},{"v":1.49,"d":"1.490"},{"v":1.49,"d":"1.490"},1.486,0,null,"2-Cyclohexen-1-one"]
[409,96.05751,"C6H8O","[FA (6:2)] 2,4-hexadienal",null,5.756711724047838,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000006",{"$nulls":5},"BATOPAZDIZEVQF-MQQKCMAXSA-N","CC=CC=CC=O",1.06,1.29,{"v":7.943282347242191E-14,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},96.06,0,1,null,-4.1,{"$nulls":13},{"v":1.29,"d":"1.290"},{"v":1.29,"d":"1.290"},1.288,0]
[410,96.05751,"C6H8O","[FA (6:2)] 4,5-hexadienal",null,5.637665380151721,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000007",{"$nulls":5},"KURWGNIBBUMVKB-UHFFFAOYSA-N","C=C=CCCC=O",0.78,1.14,{"v":9.999999999999999e-17,"d":"0.00"},{"v":3.9810701206424075E-7,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},96.06,0,1,null,-7,{"$nulls":5},{"v":15.4,"d":"15.40"},{"$nulls":7},{"v":1.14,"d":"1.140"},{"v":1.14,"d":"1.140"},1.141,0]
[411,96.89813,"Mo","Mo2+",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C00150",null,"HMDB01302","MO+2",{"$nulls":3},"ZOKXTWBITQBERF-UHFFFAOYSA-N","[Mo++]",null,null,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},97.91,0,0,1,{"$nulls":17},0,null,"Molybdenum"]
[412,96.96907,"[H2PO4]-","Dihydrogenphosphate",null,12.014746501444689,null,null,"HMDB",{"$nulls":4},"HMDB02105",{"$nulls":4},"NBIIXXVUZAFLBC-UHFFFAOYSA-M","OP(O)([O-])=O",-1.02,-2.65,{"v":0,"d":"0.00"},{"v":2.990224823499502,"d":"2.99"},0,0,1,0.021,96.97,2,4,{"$nulls":6},{"v":1,"d":"1.00"},{"v":1.8,"d":"1.80"},{"v":7,"d":"7.00"},{"v":12.9,"d":"12.90"},{"$nulls":5},{"v":-3.39,"d":"-3.390"},{"v":-3.97,"d":"-3.970"},-5.282,0]
[413,96.99288,"H4NO3P","Phosphoramidate",null,14.014881633189077,null,null,"KEGG_Metacyc",null,null,"C02306",null,null,"PHOSPHORAMIDATE",null,8161,null,"PTMHPRAIXMAOOB-UHFFFAOYSA-N","NP(O)(O)=O",-1.59,-2.17,{"v":1.2589254117941713E-17,"d":"0.00"},{"v":1.996033455457021,"d":"2.00"},0,0,0,0.031,96.99,3,3,null,-7.9,{"$nulls":5},{"v":3.1,"d":"3.10"},{"v":6.6,"d":"6.60"},{"$nulls":6},{"v":-3.74,"d":"-3.740"},{"v":-4.78,"d":"-4.780"},-6.039,0,null,"Phosphoramidic acid_Amidophosphoric acid"]
[414,97.01638,"C4H3NO2","Maleimide",null,7.724422253757138,null,null,"KEGG_Metacyc",null,null,"C07272",null,null,"MALEIMIDE","541-59-3",6654,null,"PEEHTFAAVSWFBL-UHFFFAOYSA-N","O=C1NC(=O)C=C1",-0.64,-0.64,{"v":1.2589254117941504E-14,"d":"0.00"},{"v":0.09090909090909091,"d":"0.09"},0,0,0,{"v":0.01,"d":"0.010"},97.02,1,2,null,-4.9,{"$nulls":5},{"v":10,"d":"10.00"},{"$nulls":7},{"v":-0.64,"d":"-0.640"},{"v":-0.64,"d":"-0.640"},-0.673,0,null,"2,5-Pyrroledione"]
[415,97.064,"C4H7N3","Deoxycytosine",null,8.686311061698692,null,null,"KEGG",null,null,"C02026",{"$nulls":3},"19408-86-7",null,null,"WKKCYLSCLQVWFD-UHFFFAOYSA-N","NC1=CC=NCN1",-0.6,-2.81,{"v":3.9920766813494163E-4,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,0.021,97.06,2,3,null,5.6,{"v":3.1,"d":"3.10"},{"v":-5.5,"d":"-5.50"},{"$nulls":11},{"v":-0.95,"d":"-0.950"},{"v":-0.61,"d":"-0.610"},-0.605,0]
[416,97.96738,"H2O4S","Sulfate",null,11.59759961902189,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism__Cysteine metabolism__Sulfur metabolism","map00230+C00059","C00059",null,"HMDB01448","SULFATE","7664-93-9",9335,3235,"QAOWNCQODCNURD-UHFFFAOYSA-N","OS(O)(=O)=O",-0.84,-4.76,{"v":0,"d":"0.00"},{"v":1.999999920566183,"d":"2.00"},0,0,0,{"v":0.02,"d":"0.020"},97.97,2,4,{"$nulls":7},{"v":-3,"d":"-3.00"},{"v":1.9,"d":"1.90"},{"$nulls":6},{"v":-5.57,"d":"-5.570"},{"v":-5.59,"d":"-5.590"},-5.594,0,null,"Sulfuric acid","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[417,97.96901,"C2H4Cl2","1,2-Dichloroethane",null,5.857079304805634,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,2-Dichloroethane degradation","map00631+C06752","C06752",null,null,"12-DICHLOROETHANE","107-06-2",497,null,"WSLDOOZREJYCGB-UHFFFAOYSA-N","ClCCCl",1.5,1.5,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},97.97,0,0,{"$nulls":15},{"v":1.5,"d":"1.500"},{"v":1.5,"d":"1.500"},1.501,0,null,"Ethylene dichloride_Glycol dichloride_Dutch liquid",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[418,97.9769,"H3O4P","Orthophosphate",{"v":13.54,"d":"13.54000"},15.080345374852755,"Central","Energy Metabolism","KEGG_Metacyc_HMDB","Oxidative phosphorylation__Photosynthesis__Peptidoglycan biosynthesis","map00190+C00009","C00009",null,"HMDB02142","Pi","7664-38-2",7793,3231,"NBIIXXVUZAFLBC-UHFFFAOYSA-N","OP(O)(O)=O",-1.02,-2.65,{"v":0,"d":"0.00"},{"v":1.9902248234995021,"d":"1.99"},0,0,1,0.031,97.98,3,4,{"$nulls":7},{"v":1.8,"d":"1.80"},{"v":7,"d":"7.00"},{"v":12.9,"d":"12.90"},{"$nulls":5},{"v":-3.39,"d":"-3.390"},{"v":-3.97,"d":"-3.970"},-5.282,0,null,"Phosphate_Phosphoric acid_Orthophosphoric acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[419,98.03678,"C5H6O2","[FA (5:2)] 2,4-pentadienoic acid",null,7.659235437305759,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030099",{"$nulls":3},37331,null,"SDVVLIIVFBKBMG-ONEGZZNKSA-N","OC(=O)C=CC=C",1.12,1.04,{"v":0,"d":"0.00"},{"v":0.9999205734855998,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},98.04,1,2,{"$nulls":7},{"v":4.9,"d":"4.90"},{"$nulls":7},{"v":0.36,"d":"0.360"},{"v":-1.41,"d":"-1.410"},-2.367,0]
[420,98.04801,"C4H6N2O","Imidazole-4-methanol",null,8.524831953568055,null,null,"KEGG",null,null,"C05562",{"$nulls":3},"822-55-9",5876,null,"QDYTUZCWBJRHKK-UHFFFAOYSA-N","OCC1=CN=CN1",-0.99,-1.58,{"v":3.152309184260212E-3,"d":"0.00"},{"v":5.0143735779603626E-4,"d":"0.00"},1,1,0,{"v":0.02,"d":"0.020"},98.05,2,2,null,6.5,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":12.3,"d":"12.30"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-1.48,"d":"-1.480"},{"v":-1.03,"d":"-1.030"},-0.994,0]
[421,98.07316,"C6H10O","[FA (6:1)] 2-hexenal",null,6.859057829534113,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","superpathway of lipoxygenase __ 13-LOX and 13-HPL pathway",null,"C08497","LMFA06000002","HMDB10719","TRANS-2-HEXENAL","6728-26-3",null,null,"MBDOYVRWFFCFHM-SNAWJCMRSA-N","CCCC=CC(O)=O",1.81,1.8,{"v":6.309573444801545e-14,"d":"0.00"},{"v":0.9998741233057575,"d":"1.00"},3,0,0,0.009,114.07,1,2,null,-4.2,{"$nulls":5},{"v":5.1,"d":"5.10"},{"$nulls":7},{"v":1.28,"d":"1.280"},{"v":-0.44,"d":"-0.440"},-1.559,0,null,"Leaf aldehyde_2-Hexenal, (2E)-"]
[422,98.07316,"C6H10O","3-Hexenal",null,5.587689770283381,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","alpha-Linolenic acid metabolism","map00592+C16310","C16310","LMFA06000003",null,"CIS-3-HEXENAL","6789-80-6",null,null,"GXANMBISFKBPEX-ARJAWSKDSA-N","CCC=CCC=O",1.29,1.29,{"v":9.999999999999999e-17,"d":"0.00"},{"v":6.309573046694798E-8,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},98.07,0,1,null,-7,{"$nulls":5},{"v":16.2,"d":"16.20"},{"$nulls":7},{"v":1.29,"d":"1.290"},{"v":1.29,"d":"1.290"},{"v":1.29,"d":"1.290"},0,null,"(3Z)-Hexenal",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[423,98.07316,"C6H10O","Cyclohexanone",null,6.049525365302099,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Caprolactam degradation","map00930+C00414","C00414",null,"HMDB03315","CYCLOHEXANONE","108-94-1",4014,null,"JHIVVAPYMSGYDF-UHFFFAOYSA-N","O=C1CCCCC1",1.49,1.49,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},98.07,0,1,null,-7.3,{"$nulls":13},{"v":1.49,"d":"1.490"},{"v":1.49,"d":"1.490"},1.488,0]
[424,98.07316,"C6H10O","[FA (6:1)] 4-hexenal",null,7.067749916159173,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000004",{"$nulls":5},"DPCMFIRORYQTCL-NSCUHMNNSA-N","CC=CCCC(O)=O",1.39,1.43,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},3,0,0,0.009,114.07,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.82,"d":"0.820"},{"v":-0.94,"d":"-0.940"},-1.958,0]
[425,98.07316,"C6H10O","[FA (6:1)] 5-hexenal",null,6.78404454805322,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000005",{"$nulls":5},"USLRUYZDOLMIRJ-UHFFFAOYSA-N","OC(=O)CCCC=C",1.43,1.49,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},4,0,0,0.009,114.07,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.88,"d":"0.880"},{"v":-0.88,"d":"-0.880"},{"v":-1.9,"d":"-1.900"},0]
[426,99.01427,"C4H5NS","Allylisothiocyanate",null,5.580719549124676,null,null,"HMDB",{"$nulls":4},"HMDB05843",{"$nulls":4},"ZOJBYZNEUISWFT-UHFFFAOYSA-N","C=CCN=C=S",1.8,1.8,{"v":1.2589254117940078E-13,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},99.01,0,1,null,-3.9,{"$nulls":13},{"v":1.8,"d":"1.800"},{"v":1.8,"d":"1.800"},1.801,0]
[427,99.03203,"C4H5NO2","Succinimide",null,7.952114951771745,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07273",null,null,"SUCCIMIDE","123-56-8",9307,null,"KZNICNPSHKQLFF-UHFFFAOYSA-N","O=C1CCC(=O)N1",-0.99,-0.99,{"v":6.309573444801943e-17,"d":"0.00"},{"v":0.11181576977811687,"d":"0.11"},0,0,0,{"v":0.01,"d":"0.010"},99.03,1,2,null,-7.2,{"$nulls":5},{"v":9.9,"d":"9.90"},{"$nulls":7},{"v":-0.99,"d":"-0.990"},{"v":-1,"d":"-1.000"},-1.045,0,null,"2,5-Pyrrolidinedione_Butanimide_2,5-Diketopyrrolidine"]
[428,99.03203,"C4H5NO2","Hymexazol",null,7.478530297198417,null,null,"KEGG",null,null,"C11103",{"$nulls":3},"10004-44-1",null,null,"KGVPNLBXJKTABS-UHFFFAOYSA-N","CC1=CC(=O)NO1",-0.16,-0.16,{"v":7.968401211557854E-15,"d":"0.00"},{"v":0.9960347143808478,"d":"1.00"},0,1,0,{"v":0.01,"d":"0.010"},99.03,1,2,null,-5.1,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":6.6,"d":"6.60"},{"$nulls":7},{"v":-0.19,"d":"-0.190"},{"v":-0.77,"d":"-0.770"},-1.086,0]
[429,99.06841,"C5H9NO","N-Methyl-2-pyrrolidinone",null,6.8822066693167505,null,null,"KEGG",null,null,"C11118",{"$nulls":3},"872-50-4",7307,null,"SECXISVLQFMRJM-UHFFFAOYSA-N","CN1CCCC1=O",-0.36,-0.36,{"v":9.999999999e-11,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},99.07,0,1,null,-1,{"$nulls":13},{"v":-0.36,"d":"-0.360"},{"v":-0.36,"d":"-0.360"},-0.356,0,null,"1-Methyl-2-pyrrolidinone"]
[430,99.06841,"C5H9NO","2-hydroxy-2-methylbutyronitrile",null,6.8108284463236135,null,null,"Metacyc","lotaustralin degradation __ lotaustralin biosynthesis __ superpathway of linamarin and lotaustralin biosynthesis",{"$nulls":4},"CPD-10276",{"$nulls":3},"VMEHOTODTPXCKT-UHFFFAOYSA-N","CCC(C)(O)C#N",0.02,0.54,{"v":1.2589254117940078E-13,"d":"0.00"},{"v":3.1612779762961771E-4,"d":"0.00"},1,0,0,{"v":0.01,"d":"0.010"},99.07,1,2,null,-3.9,{"$nulls":5},{"v":12.5,"d":"12.50"},{"$nulls":7},{"v":0.54,"d":"0.540"},{"v":0.54,"d":"0.540"},0.541,0]
[431,99.06841,"C5H9NO","2-Piperidinone",null,7.446411658277862,null,null,"HMDB",{"$nulls":4},"HMDB11749",{"$nulls":4},"XUWHAWMETYGRKB-UHFFFAOYSA-N","O=C1CCCCN1",-0.14,-0.14,{"v":1.5848931922099222E-10,"d":"0.00"},{"v":1.2589238269029688E-6,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},99.07,1,1,null,-0.8,{"$nulls":5},{"v":14.9,"d":"14.90"},{"$nulls":7},{"v":-0.14,"d":"-0.140"},{"v":-0.14,"d":"-0.140"},-0.135,0]
[432,99.1048,"C6H13N","Cyclohexylamine",null,10.693470288751165,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C00571","C00571",null,null,"CPD-303","108-91-8",4017,null,"PAFZNILMFXTMIY-UHFFFAOYSA-N","NC1CCCCC1",1.17,-1.86,{"v":0.9693465699682845,"d":"0.97"},{"v":0,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},99.1,1,1,null,10.5,{"$nulls":13},{"v":-1.85,"d":"-1.850"},{"v":-1.57,"d":"-1.570"},-0.285,0,null,"Cyclohexanamine"]
[433,99.93653,"HO3V","vanadate",null,8.15068147275914,null,null,"Metacyc",{"$nulls":5},"CPD-4584",{"$nulls":3},"XDBSEZHMWGHVIL-UHFFFAOYSA-M","O[V](=O)=O",-1.24,-1.24,{"v":0,"d":"0.00"},{"v":2.5112556326146204E-4,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},99.94,1,3,{"$nulls":7},{"v":12.6,"d":"12.60"},{"$nulls":7},{"v":-1.24,"d":"-1.240"},{"v":-1.24,"d":"-1.240"},-1.239,0]
[434,99.95634,"ClHO4","perchlorate",null,7.424266045129611,null,null,"Metacyc",{"$nulls":5},"CPD0-1385",null,29221,null,"VLTRZXGMWDSKGL-UHFFFAOYSA-N","O[Cl](=O)(=O)=O",-0.96,-0.1,{"v":0,"d":"0.00"},{"v":0.7992399910868981,"d":"0.80"},0,0,0,{"v":0.01,"d":"0.010"},99.96,1,4,{"$nulls":7},{"v":8.4,"d":"8.40"},{"$nulls":7},{"v":-0.1,"d":"-0.100"},{"v":-0.14,"d":"-0.140"},-0.817,0]
[435,100.01604,"C4H4O3","2-oxobut-3-enanoate",null,7.874380096670212,null,null,"Metacyc","3-methylquinoline degradation",{"$nulls":4},"2-OXOBUT-3-ENANOATE",{"$nulls":3},"DGUBLKUCHAAUFT-UHFFFAOYSA-M","OC(=O)C(=O)C=C",1.06,0.21,{"v":1.2589254117941713E-19,"d":"0.00"},{"v":0.999999000001,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},100.02,1,3,null,-9.9,{"$nulls":5},{"v":3,"d":"3.00"},{"$nulls":7},{"v":-1.64,"d":"-1.640"},{"v":-2.65,"d":"-2.650"},-2.706,0]
[436,100.02728,"C3H4N2O2","Hydantoin",null,9.196564442591509,null,null,"KEGG_Metacyc",null,null,"C05146",null,null,"HYDANTOIN","461-72-3",5773,null,"WJRBRSLFGCUECM-UHFFFAOYSA-N","O=C1CNC(=O)N1",-1.45,-1.45,{"v":1.995262314968883e-18,"d":"0.00"},{"v":0.7597482253825002,"d":"0.76"},0,0,0,{"v":0.02,"d":"0.020"},100.03,2,2,null,-8.7,{"$nulls":5},{"v":8.5,"d":"8.50"},{"v":14.9,"d":"14.90"},{"v":16.4,"d":"16.40"},{"$nulls":5},{"v":-1.45,"d":"-1.450"},{"v":-1.48,"d":"-1.480"},-2.055,0,null,"Glycolylurea"]
[437,100.02728,"C3H4N2O2","&beta;-cyano-L-alanine",null,10.967496203446082,null,null,"Metacyc",{"$nulls":5},"CPD0-1336",{"$nulls":4},"NC(C#N)C(O)=O",-3.48,-3.41,{"v":6.3055948833989331E-4,"d":"0.00"},{"v":0.9999999946904266,"d":"1.00"},1,0,0,{"v":0.02,"d":"0.020"},100.03,2,4,null,5.8,{"$nulls":5},{"v":0.8,"d":"0.80"},{"v":18,"d":"18.00"},{"$nulls":6},{"v":-3.57,"d":"-3.570"},{"v":-4.48,"d":"-4.480"},{"v":-4.62,"d":"-4.620"},0]
[438,100.05243,"C5H8O2","Tiglic acid",null,7.796444464347293,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C08279","LMFA01020030","HMDB01470","CPD-7077","80-59-1",9592,6261,"UIERETOOQGIECD-ONEGZZNKSA-N","C\\C=C(/C)C(O)=O",1.32,1.3,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},1,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.67,"d":"0.670"},{"v":-1.08,"d":"-1.080"},-2.095,0,null,"(E)-2,3-Dimethylacrylic acid"]
[439,100.05243,"C5H8O2","5-Valerolactone",null,6.42663455873023,null,null,"KEGG_Metacyc",null,null,"C02240",null,null,"5-VALEROLACTONE","542-28-9",2127,null,"OZJPLYNZGCXSJM-UHFFFAOYSA-N","O=C1CCCCO1",0.59,0.59,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},100.05,0,1,null,-7,{"$nulls":13},{"v":0.59,"d":"0.590"},{"v":0.59,"d":"0.590"},0.594,0,null,"delta-Valerolactone_gamma-Valerolactone"]
[440,100.05243,"C5H8O2","Pentane-2,4-dione",null,6.093438656456079,null,null,"KEGG_Metacyc",null,null,"C15499",null,null,"CPD-8879","123-54-6",14750,null,"YRKCREAYFQTBPV-UHFFFAOYSA-N","CC(=O)CC(C)=O",0.33,0.33,{"v":8.737610581967067E-17,"d":"0.00"},{"v":0.7597469266479578,"d":"0.76"},2,0,0,{"v":0,"d":"0.000"},100.05,0,2,null,-7.1,{"v":-8.1,"d":"-8.10"},{"$nulls":4},{"v":8.5,"d":"8.50"},{"$nulls":7},{"v":0.33,"d":"0.330"},{"v":0.3,"d":"0.300"},-0.286,0,null,"Acetylacetone_2,4-Dioxopentane"]
[441,100.05243,"C5H8O2","glutaraldehyde",null,5.971044484503082,null,null,"KEGG_Metacyc",null,null,"C12518",null,null,"CPD-9052",{"$nulls":3},"SXRSQZLOMIGNAQ-UHFFFAOYSA-N","O=CCCCC=O",-0.8,-0.27,{"v":3.1428437759897754E-16,"d":"0.00"},{"v":3.162267660200002E-6,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},100.05,0,2,null,-6.6,{"v":-7.2,"d":"-7.20"},{"$nulls":4},{"v":14.5,"d":"14.50"},{"$nulls":7},{"v":-0.27,"d":"-0.270"},{"v":-0.27,"d":"-0.270"},-0.271,0,null,"Transferred to D01120"]
[442,100.05243,"C5H8O2","[FA methyl(4:1)] 3-methyl-2-butenoic acid",null,7.886131309577705,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01020097","HMDB00509",null,"541-47-9",37127,5495,"YYPNJNDODFVZLE-UHFFFAOYSA-N","CC(C)=CC(O)=O",1.09,1.15,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},1,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.56,"d":"0.560"},{"v":-1.19,"d":"-1.190"},-2.234,0]
[443,100.05243,"C5H8O2","[FA ethyl(3:1)] 2-ethyl-2-propenoic acid",null,7.458696136337195,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01020111","HMDB01862",null,"3586-58-1",null,4141,"WROUWQQRXUBECT-UHFFFAOYSA-N","CCC(=C)C(O)=O",1.26,1.36,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.73,"d":"0.730"},{"v":-1.02,"d":"-1.020"},-2.036,0]
[444,100.05243,"C5H8O2","[FA methyl(4:1)] 2-methyl-2E-butenoic acid",null,7.796444464347293,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020029",null,null,"80-59-1",9592,6261,"UIERETOOQGIECD-ARJAWSKDSA-N","C\\C=C(\\C)C(O)=O",1.21,1.3,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},1,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.67,"d":"0.670"},{"v":-1.08,"d":"-1.080"},-2.095,0]
[445,100.05243,"C5H8O2","[FA methyl(4:1)] 3-methyl-3-butenoic acid",null,7.792609183149427,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020110",{"$nulls":5},"IGRURXZWJCSNKU-UHFFFAOYSA-N","CC(=C)CC(O)=O",0.79,0.84,{"v":0,"d":"0.00"},{"v":0.9999369082463725,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":4.8,"d":"4.80"},{"$nulls":7},{"v":0.11,"d":"0.110"},{"v":-1.67,"d":"-1.670"},-2.579,0]
[446,100.05243,"C5H8O2","[FA (5:1)] 2-pentenoic acid",null,7.455736865745028,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030005",null,null,"626-98-2",35939,null,"YIYBQIKDCADOSF-ONEGZZNKSA-N","CCC=CC(O)=O",1.33,1.35,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.77,"d":"0.770"},{"v":-0.98,"d":"-0.980"},-2.031,0]
[447,100.05243,"C5H8O2","[FA (5:1)] 3-pentenoic acid",null,7.701582015945393,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030006",null,null,"5204-64-8",38368,null,"UIUWNILCHFBLEQ-NSCUHMNNSA-N","CC=CCC(O)=O",0.99,0.98,{"v":0,"d":"0.00"},{"v":0.9999369082463725,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":4.8,"d":"4.80"},{"$nulls":7},{"v":0.25,"d":"0.250"},{"v":-1.52,"d":"-1.520"},-2.435,0]
[448,100.05243,"C5H8O2","[FA (5:1)] 4-pentenoic acid",null,7.365018350387135,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030007",null,null,"591-80-0",35936,null,"HVAMZGADVCBITI-UHFFFAOYSA-N","OC(=O)CCC=C",1.04,1.04,{"v":0,"d":"0.00"},{"v":0.9999205734855998,"d":"1.00"},3,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,{"$nulls":7},{"v":4.9,"d":"4.90"},{"$nulls":7},{"v":0.36,"d":"0.360"},{"v":-1.41,"d":"-1.410"},-2.366,0]
[449,100.05243,"C5H8O2","Methyl methacrylate",null,5.749612725607131,null,null,"KEGG",null,null,"C14527",{"$nulls":3},"80-62-6",34840,null,"VVQNEPGJFQJSBK-UHFFFAOYSA-N","COC(=O)C(C)=C",1.31,1.31,{"v":1.5848931924611106E-16,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},100.05,0,1,null,-6.8,{"$nulls":13},{"v":1.31,"d":"1.310"},{"v":1.31,"d":"1.310"},1.308,0,null,"MMA_Methyl 2-methylpropenoate"]
[450,100.05243,"C5H8O2","2,3-pentane-dione",null,5.825875854965749,null,null,"Metacyc",{"$nulls":5},"23-PENTANEDIONE",null,52774,null,"TZMFJUDUGYTVRY-UHFFFAOYSA-N","CCC(=O)C(C)=O",1.48,1.1,{"v":3.981071705534985e-18,"d":"0.00"},{"v":6.309573046694798E-8,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},100.05,0,2,null,-8.4,{"$nulls":5},{"v":16.2,"d":"16.20"},{"$nulls":7},{"v":1.1,"d":"1.100"},{"v":1.1,"d":"1.100"},1.096,0]
[451,100.05243,"C5H8O2","3-methyl-4-cis-hydroxy-2-butenal",null,6.978932175145695,null,null,"Metacyc","cytokinins degradation",{"$nulls":4},"CPD-4482",{"$nulls":3},"BSHDRMLUCYMQOP-DJWKRKHSSA-N","CC(CO)=CC=O",-0.63,-0.28,{"v":2.0052623149649017E-12,"d":"0.00"},{"v":7.9432760376743888E-7,"d":"0.00"},2,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,null,-2.7,{"v":-5,"d":"-5.00"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":-0.28,"d":"-0.280"},{"v":-0.28,"d":"-0.280"},-0.276,0]
[452,100.05243,"C5H8O2","3-methyl-4-trans-hydroxy-2-butenal",null,6.978932175145695,null,null,"Metacyc","cytokinins degradation",{"$nulls":4},"CPD-4483",{"$nulls":3},"BSHDRMLUCYMQOP-GORDUTHDSA-N","CC(CO)=CC=O",-0.63,-0.28,{"v":2.0052623149649017E-12,"d":"0.00"},{"v":7.9432760376743888E-7,"d":"0.00"},2,0,0,{"v":0.01,"d":"0.010"},100.05,1,2,null,-2.7,{"v":-5,"d":"-5.00"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":-0.28,"d":"-0.280"},{"v":-0.28,"d":"-0.280"},-0.276,0]
[453,100.05243,"C5H8O2","3-Methylbutyrolactone",null,6.4622676016330125,null,null,"HMDB",{"$nulls":4},"HMDB02167",{"$nulls":3},6521,"ALZLTHLQMAFAPA-UHFFFAOYSA-N","CC1COC(=O)C1",0.51,0.51,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},100.05,0,1,null,-7,{"$nulls":13},{"v":0.52,"d":"0.520"},{"v":0.52,"d":"0.520"},0.515,0]
[454,100.06366,"C4H8N2O","Gyromitrin",null,6.850619849378275,null,null,"KEGG",null,null,"C08305",{"$nulls":3},"16568-02-8",5583,null,"IMAGWKUTFZRWSB-HWKANZROSA-N","C\\C=N\\N(C)C=O",-0.78,-0.83,{"v":3.9810701206424075E-7,"d":"0.00"},{"v":9.9999999999e-12,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},100.06,0,2,null,2.6,{"$nulls":5},{"v":20,"d":"20.00"},{"$nulls":7},{"v":-0.78,"d":"-0.780"},{"v":-0.78,"d":"-0.780"},-0.784,0,null,"Acetaldehyde methylformylhydrazone"]
[455,100.08882,"C6H12O","[FA (6:1)] 3Z-hexenol",null,6.022533154093408,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","superpathway of lipoxygenase __ 13-LOX and 13-HPL pathway",null,"C08492","LMFA05000059",null,"CIS-3-HEXENOL","928-96-1",6398,null,"UFLHIIWVXFIJGU-ARJAWSKDSA-N","CC\\C=C\\CCO",1.17,1.33,{"v":9.9999999999e-12,"d":"0.00"},{"v":1.584893167342247E-8,"d":"0.00"},3,0,0,{"v":0.01,"d":"0.010"},100.09,1,1,null,-2,{"$nulls":5},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":1.33,"d":"1.330"},{"v":1.33,"d":"1.330"},1.333,0,null,"Leaf alcohol_3-Hexen-1-ol_3-Hexenol_(3Z)-3-Hexen-1-ol_cis-3-Hexen-1-ol"]
[456,100.08882,"C6H12O","4-Methylpentanal",null,5.520601379448876,null,"Lipids: Sterol lipids","KEGG_Metacyc_HMDB","C21-Steroid hormone metabolism","map00140+C02373","C02373",null,"HMDB01318","4-METHYLPENTANAL","1119-16-0",1901,6155,"JGEGJYXHCFUMJF-UHFFFAOYSA-N","CC(C)CCC=O",1.49,1.49,{"v":1.258925411794166e-16,"d":"0.00"},{"v":3.9810701206424075E-7,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},100.09,0,1,null,-6.9,{"$nulls":5},{"v":15.4,"d":"15.40"},{"$nulls":7},{"v":1.5,"d":"1.500"},{"v":1.5,"d":"1.500"},1.495,0,null,"Isocaproaldehyde_Isohexanal",{"$nulls":6},"hsa"]
[457,100.08882,"C6H12O","[FA (6:0)] hexanal",null,5.320988046341377,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps_HMDB","superpathway of lipoxygenase __ 13-LOX and 13-HPL pathway",null,null,"LMFA06000109","HMDB05994","HEXANAL","1119-16-0",1901,null,"JARKCYVAAOWBJS-UHFFFAOYSA-N","CCCCCC=O",1.65,1.65,{"v":1.258925411794166e-16,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},100.09,0,1,null,-6.9,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":1.65,"d":"1.650"},{"v":1.65,"d":"1.650"},1.652,0]
[458,100.08882,"C6H12O","[FA (6:1)] 2E-hexenol",null,5.962361904609128,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps","Fatty alcohols",null,null,"LMFA05000060",null,"TRANS-2-HEXENOL",{"$nulls":3},"ZCHHRLHTBGRGOT-SNAWJCMRSA-N","CCCC=CCO",1.32,1.49,{"v":5.0118723362475955E-12,"d":"0.00"},{"v":7.943281716285494E-8,"d":"0.00"},3,0,0,{"v":0.01,"d":"0.010"},100.09,1,1,null,-2.3,{"$nulls":5},{"v":16.1,"d":"16.10"},{"$nulls":7},{"v":1.49,"d":"1.490"},{"v":1.49,"d":"1.490"},1.488,0]
[459,100.08882,"C6H12O","Cyclohexanol",null,6.6876105936514465,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Caprolactam degradation","map00930+C00854","C00854",null,"HMDB12971","CYCLOHEXANOL","108-93-0",4013,null,"HPXRVTGHNJAIIH-UHFFFAOYSA-N","OC1CCCCC1",1.28,1.28,{"v":3.9810717053764804E-11,"d":"0.00"},{"v":6.309573440820871e-10,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},100.09,1,1,null,-1.4,{"$nulls":5},{"v":18.2,"d":"18.20"},{"$nulls":7},{"v":1.28,"d":"1.280"},{"v":1.28,"d":"1.280"},1.281,0,null,"Hexalin_Hexahydrophenol_Cyclohexan-1-ol"]
[460,100.08882,"C6H12O","Unsaturated alcohol",null,6.240881606262831,null,null,"KEGG",null,null,"C02893",{"$nulls":6},"ACIAHEMYLLBZOI-ZZXKWVIFSA-N","CC\\C(CO)=C/C",1.29,1.29,{"v":1.2589254117783173E-11,"d":"0.00"},{"v":9.9999999000000018E-9,"d":"0.00"},2,0,0,{"v":0.01,"d":"0.010"},100.09,1,1,null,-1.9,{"$nulls":5},{"v":17,"d":"17.00"},{"$nulls":7},{"v":1.29,"d":"1.290"},{"v":1.29,"d":"1.290"},1.287,0]
[461,100.08882,"C6H12O","3-Hexanone",null,5.37775073216568,null,null,"HMDB",{"$nulls":4},"HMDB00753",{"$nulls":3},5721,"PFCHFHIRKBAQGU-UHFFFAOYSA-N","CCCC(=O)CC",1.95,1.95,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},100.09,0,1,null,-7.3,{"$nulls":13},{"v":1.95,"d":"1.950"},{"v":1.95,"d":"1.950"},1.952,0]
[462,100.08882,"C6H12O","Methylisobutylketone",null,5.669377306138583,null,null,"HMDB",{"$nulls":4},"HMDB02939",{"$nulls":4},"NTIZESTWPVYFNL-UHFFFAOYSA-N","CC(C)CC(C)=O",1.54,1.54,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":2.5118864314464762E-11,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},100.09,0,1,null,-7.3,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":1.54,"d":"1.540"},{"v":1.54,"d":"1.540"},1.538,0]
[463,100.08882,"C6H12O","2-Oxohexane",null,5.456652783777423,null,null,"HMDB",{"$nulls":4},"HMDB05842",{"$nulls":4},"QQZOPKMRPOGIEB-UHFFFAOYSA-N","CCCCC(C)=O",1.7,1.7,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":2.5118864314464762E-11,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},100.09,0,1,null,-7.3,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":1.7,"d":"1.700"},{"v":1.7,"d":"1.700"},1.696,0]
[464,100.08882,"C6H12O","Ethylisopropylketone",null,5.4997165203807015,null,null,"HMDB",{"$nulls":4},"HMDB05846",{"$nulls":4},"HYTRYEXINDDXJK-UHFFFAOYSA-N","CCC(=O)C(C)C",2.05,2.05,{"v":3.9810717055349855E-17,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},100.09,0,1,null,-7.4,{"$nulls":13},{"v":2.05,"d":"2.050"},{"v":2.05,"d":"2.050"},{"v":2.05,"d":"2.050"},0]
[465,100.1252,"C7H16","n-heptane",null,4.823201450911869,null,null,"Metacyc",{"$nulls":5},"CPD-9286",null,43098,null,"IMNFDUFMRHMDMM-UHFFFAOYSA-N","CCCCCCC",3.28,3.58,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},100.13,0,0,{"$nulls":15},{"v":3.58,"d":"3.580"},{"v":3.58,"d":"3.580"},3.576,0]
[466,101.04768,"C4H7NO2","1-Aminocyclopropane-1-carboxylate",null,12.47931456388171,"Central","Amino Acid Metabolism","KEGG_Metacyc","Methionine metabolism__Propanoate metabolism","map00270+C01234","C01234",null,null,"CPD-68","22059-21-8",609,null,"PAJPWUMXBYXFCZ-UHFFFAOYSA-N","NC1(CC1)C(O)=O",-2.85,-2.87,{"v":0.7152527510491987,"d":"0.72"},{"v":0.9999998415107059,"d":"1.00"},1,0,0,{"v":0.02,"d":"0.020"},101.05,2,3,null,9.4,{"$nulls":5},{"v":2.2,"d":"2.20"},{"$nulls":7},{"v":-2.85,"d":"-2.850"},{"v":-2.86,"d":"-2.860"},-2.998,0,null,"1-Aminocyclopropane-1-carboxylic acid","Central","TBR","Pbcyc","pfa","lma","tcr","Humancyc_hsa","dme"]
[467,101.04768,"C4H7NO2","2-Aminobutan-4-olide",{"v":6.56,"d":"6.56000"},7.982000263581986,null,null,"KEGG_Metacyc",null,null,"C02926",null,null,"HOMOSERINE-LACTONE",null,1017,null,"QJPWUUJVYOJNMH-UHFFFAOYSA-N","NC1CCOC1=O",-0.9,-3.87,{"v":0.019562303872579543,"d":"0.02"},{"v":0,"d":"0.00"},0,0,0,{"v":0.01,"d":"0.010"},101.05,1,2,null,7.3,{"v":-7.5,"d":"-7.50"},{"$nulls":12},{"v":-2.71,"d":"-2.710"},{"v":-1.17,"d":"-1.170"},{"v":-0.91,"d":"-0.910"},0]
[468,101.04768,"C4H7NO2","L-Azetidine 2-carboxylic acid",null,14.33231223583414,null,null,"KEGG_Metacyc",null,null,"C08267",null,null,"CPD0-1104","2133-34-8",6198,null,"IADUEWIQBXOCDZ-VKHMYHEASA-N","OC(=O)[C@@H]1CCN1",-3.22,-3.23,{"v":0.9804376961274205,"d":"0.98"},{"v":0.9999999369042696,"d":"1.00"},1,0,0,{"v":0.02,"d":"0.020"},101.05,2,3,null,10.7,{"$nulls":5},{"v":1.8,"d":"1.80"},{"$nulls":7},{"v":-3.22,"d":"-3.220"},{"v":-3.22,"d":"-3.220"},-3.231,0,null,"Azetidyl-2-carboxylic acid_(S)-(-)-Azetidine-2-carboxylic acid"]
[469,101.04768,"C4H7NO2","Diacetylmonoxime",null,7.568870001994151,null,null,"KEGG",null,null,"C07509",{"$nulls":3},"57-71-6",null,null,"FSEUPUDHEBLWJY-HWKANZROSA-N","CC(=O)C(\\C)=N\\O",0.4,0.4,{"v":3.1622776591683797E-10,"d":"0.00"},{"v":0.9968476908167397,"d":"1.00"},1,0,0,{"v":0.01,"d":"0.010"},101.05,1,3,null,-0.5,{"$nulls":5},{"v":6.5,"d":"6.50"},{"$nulls":7},{"v":0.36,"d":"0.360"},{"v":-0.53,"d":"-0.530"},-1.727,0,null,"2,3-Butanedione monoxime"]
[470,101.04768,"C4H7NO2","Acetoacetamide",null,7.259148314816093,null,null,"KEGG",null,null,"C11106",{"$nulls":3},"5977-14-0",2390,null,"GCPWJFKTWGFEHH-UHFFFAOYSA-N","CC(=O)CC(N)=O",-0.81,-0.81,{"v":5.013131261684257e-14,"d":"0.00"},{"v":0.03828650393237343,"d":"0.04"},2,0,0,{"v":0.01,"d":"0.010"},101.05,1,2,null,-4.3,{"v":-7.9,"d":"-7.90"},{"$nulls":4},{"v":10.4,"d":"10.40"},{"v":19.3,"d":"19.30"},{"$nulls":6},{"v":-0.81,"d":"-0.810"},{"v":-0.81,"d":"-0.810"},-0.825,0,null,"AAA"]
[471,101.07015,"C2H7N5","Biguanide",null,51.29195849216609,null,null,"KEGG",null,null,"C07672",{"$nulls":3},"56-03-1",3095,null,"XNCOSPRUTUOJCJ-UHFFFAOYSA-N","NC(=N)NC(N)=N",-1.46,-6.29,{"v":1.9256187461042578,"d":"1.93"},{"v":0,"d":"0.00"},0,0,0,0.049,101.07,5,5,null,12.1,{"v":10.1,"d":"10.10"},{"v":-6.2,"d":"-6.20"},{"$nulls":11},{"v":-6.29,"d":"-6.290"},{"v":-6.11,"d":"-6.110"},-4.914,0]
[472,101.08406,"C5H11NO","Betaine aldehyde",null,13.46835562238487,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C00576","C00576",null,"HMDB01252","BETAINE_ALDEHYDE","7418-61-3",3074,278,"SXKNCCSPZDCRFD-UHFFFAOYSA-N","C[N+](C)(C)CC=O",-4.65,-4.65,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},102.09,0,1,1,-8.2,{"$nulls":13},{"v":-4.65,"d":"-4.650"},{"v":-4.65,"d":"-4.650"},-4.653,0,null,null,"Central","Trypanocyc_TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[473,101.08406,"C5H11NO","Pentanamide",null,6.3431929167380865,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty amides",null,"C01842","LMFA08010002",null,"CPD-586","626-97-1",7979,36672,"IPWFJLQDVFKJDU-UHFFFAOYSA-N","CCCCC(N)=O",0.56,0.56,{"v":2.5118864308786246E-10,"d":"0.00"},{"v":9.9999999000000018E-9,"d":"0.00"},3,0,0,{"v":0.01,"d":"0.010"},101.08,1,1,null,-0.6,{"$nulls":5},{"v":17,"d":"17.00"},{"$nulls":7},{"v":0.56,"d":"0.560"},{"v":0.56,"d":"0.560"},0.559,0,null,"Valeramide"]
[474,101.08406,"C5H11NO","2-Methylpropanal O-methyloxime",null,5.770648116687249,null,null,"KEGG_Metacyc",null,null,"C03982",null,null,"2-METHYLPROPANAL-O-METHYLOXIME",null,1209,null,"BWDHKWDASNPZLC-GQCTYLIASA-N","CO\\N=C\\C(C)C",1.25,0.29,{"v":2.5118233373599877E-5,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},101.08,0,2,null,4.4,{"$nulls":13},{"v":1.22,"d":"1.220"},{"v":1.25,"d":"1.250"},1.249,0]
[475,101.08406,"C5H11NO","4-Methylaminobutanal",null,10.025866688332728,null,null,"KEGG_Metacyc","N-methyl-&amp;Delta;1-pyrrolinium cation biosynthesis",null,"C10974",null,null,"CPD-7993",{"$nulls":3},"PJZBKCVVFPTFAW-UHFFFAOYSA-N","CNCCCC=O",-0.35,-3.59,{"v":0.9522732789657963,"d":"0.95"},{"v":1.5848906805786604E-6,"d":"0.00"},4,0,0,{"v":0.01,"d":"0.010"},101.08,1,2,null,10.3,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":14.8,"d":"14.80"},{"$nulls":7},{"v":-3.58,"d":"-3.580"},{"v":-3.07,"d":"-3.070"},-1.643,0]
[476,101.08406,"C5H11NO","5-Aminopentanal",null,9.620563178370617,null,"Biosynthesis of Secondary Metabolites","KEGG_HMDB","Alkaloid biosynthesis II","map00960+C12455","C12455",null,"HMDB12815",{"$nulls":4},"SZBGXBOFCGNPEU-UHFFFAOYSA-N","NCCCCC=O",-0.34,-3.37,{"v":0.9090909090909092,"d":"0.91"},{"v":3.9810701206424075E-7,"d":"0.00"},4,0,0,{"v":0.01,"d":"0.010"},101.08,1,2,null,10,{"v":-6.9,"d":"-6.90"},{"$nulls":4},{"v":15.4,"d":"15.40"},{"$nulls":7},{"v":-3.36,"d":"-3.360"},{"v":-2.8,"d":"-2.800"},-1.378,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[477,101.08406,"C5H11NO","(E)-2-methylbutanal oxime",null,6.227538185331686,null,null,"Metacyc","lotaustralin biosynthesis __ superpathway of linamarin and lotaustralin biosynthesis",{"$nulls":4},"CPD-10273",{"$nulls":3},"SEWWFHKIKWFJNV-GQCTYLIASA-N","CCC(C)C=NO",0.97,1.04,{"v":3.162267660200002E-6,"d":"0.00"},{"v":6.270012341433851E-3,"d":"0.01"},2,0,0,{"v":0.01,"d":"0.010"},101.08,1,2,null,3.5,{"$nulls":5},{"v":11.2,"d":"11.20"},{"$nulls":7},{"v":1.31,"d":"1.310"},{"v":1.32,"d":"1.320"},1.313,0]
[478,101.08406,"C5H11NO","(Z)-2-methylbutanal oxime",null,6.227538185331686,null,null,"Metacyc","lotaustralin biosynthesis __ superpathway of linamarin and lotaustralin biosynthesis",{"$nulls":4},"CPD-10274",{"$nulls":3},"SEWWFHKIKWFJNV-XQRVVYSFSA-N","CCC(C)C=NO",0.97,1.04,{"v":3.162267660200002E-6,"d":"0.00"},{"v":6.270012341433851E-3,"d":"0.01"},2,0,0,{"v":0.01,"d":"0.010"},101.08,1,2,null,3.5,{"$nulls":5},{"v":11.2,"d":"11.20"},{"$nulls":7},{"v":1.31,"d":"1.310"},{"v":1.32,"d":"1.320"},1.313,0]
[479,101.12045,"C6H15N","Hexylamine",null,8.331593116860907,null,null,"KEGG_Metacyc",null,null,"C08306",null,null,"CPD-10098","111-26-2",null,null,"BMVXCPBXGZKUPN-UHFFFAOYSA-N","CCCCCCN",1.59,-1.45,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},4,0,0,{"v":0.01,"d":"0.010"},101.12,1,1,null,10.2,{"$nulls":13},{"v":-1.44,"d":"-1.440"},{"v":-1.02,"d":"-1.020"},0.362,0]
[480,101.12045,"C6H15N","Triethylamine",null,8.039542677752483,null,null,"KEGG_Metacyc",null,null,"C14691",null,null,"TRIETHYLAMINE","121-44-8",35026,null,"ZMANZCXQSJIPKH-UHFFFAOYSA-N","CCN(CC)CC",1.18,-2.24,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},101.12,0,1,null,10.2,{"$nulls":13},{"v":-2.22,"d":"-2.220"},{"v":-1.47,"d":"-1.470"},0.027,0,null,"N,N-Diethylethanamine"]
[481,101.12045,"C6H15N","Nervonylcarnitine",null,11.466323640499562,null,null,"HMDB",{"$nulls":4},"HMDB06509",{"$nulls":4},"GSBKRFGXEJLVMI-UHFFFAOYSA-N","CCC[N+](C)(C)C",-3.09,-3.09,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},102.13,0,0,1,{"$nulls":14},{"v":-3.09,"d":"-3.090"},{"v":-3.09,"d":"-3.090"},-3.093,0]
[482,101.99531,"C3H2O4","ketopyruvate",null,8.32927488066928,null,null,"Metacyc",{"$nulls":5},"KETOPYRUVATE",{"$nulls":3},"JSCNFEFJALUGBY-UHFFFAOYSA-M","OC(=O)C(=O)C=O",0.18,-1.23,{"v":0,"d":"0.00"},{"v":0.9999998744237024,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},102,1,4,{"$nulls":7},{"v":2.1,"d":"2.10"},{"v":18.5,"d":"18.50"},{"$nulls":6},{"v":-2.98,"d":"-2.980"},{"v":-3.37,"d":"-3.370"},-3.374,0]
[483,102.02517,"C3H6N2S","Ethylenethiourea",null,14.329945316291136,null,null,"KEGG",null,null,"C14398",{"$nulls":3},"96-45-7",null,null,"PDQAZBWRQCGBEV-UHFFFAOYSA-N","S=C1NCCN1",-0.2,-0.41,{"v":1,"d":"1.00"},{"v":1.9994990638285555,"d":"2.00"},0,0,0,{"v":0.02,"d":"0.020"},102.03,2,0,null,32.8,{"$nulls":5},{"v":-3.2,"d":"-3.20"},{"v":5.7,"d":"5.70"},{"$nulls":6},{"v":-0.62,"d":"-0.620"},{"v":-2.12,"d":"-2.120"},{"v":-3.56,"d":"-3.560"},0,null,"2-Mercaptoimidazoline"]
[484,102.0317,"C4H6O3","2-Oxobutanoate",{"v":6.99,"d":"6.99000"},7.91025917469846,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Glycine, serine and threonine metabolism__Methionine metabolism__Valine, leucine and isoleucine biosynthesis__Propanoate metabolism__C5-Branched dibasic acid metabolism","map00260+C00109","C00109","LMFA01060002","HMDB00005","2-OXOBUTANOATE","600-18-0",1250,481,"TYEYBOSBBBHJIV-UHFFFAOYSA-N","CCC(=O)C(O)=O",0.77,0.28,{"v":1.995262314968883E-19,"d":"0.00"},{"v":0.9999984151093194,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},102.03,1,3,null,-9.7,{"$nulls":5},{"v":3.2,"d":"3.20"},{"$nulls":7},{"v":-1.52,"d":"-1.520"},{"v":-2.68,"d":"-2.680"},-2.761,0,null,"2-Ketobutyric acid_2-Oxobutyric acid_2-Oxobutyrate_2-Oxobutanoic acid_alpha-Ketobutyric acid_alpha-Ketobutyrate","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[485,102.0317,"C4H6O3","Acetoacetate",{"v":6.31,"d":"6.31000"},8.4315459540304,"Central","Lipid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Synthesis and degradation of ketone bodies__Valine, leucine and isoleucine degradation__Tyrosine metabolism__Propanoate metabolism__Styrene degradation__Butanoate metabolism","map00072+C00164","C00164","LMFA01060003","HMDB00060","3-KETOBUTYRATE","541-50-4",2391,276,"WDJHALXBUFZDSR-UHFFFAOYSA-N","CC(=O)CC(O)=O",0,-0.11,{"v":3.1622776601683796E-17,"d":"0.00"},{"v":0.9999906310569454,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},102.03,1,3,null,-7.5,{"$nulls":5},{"v":4,"d":"4.00"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-1.49,"d":"-1.490"},{"v":-3.15,"d":"-3.150"},-3.516,0,null,"3-Oxobutanoic acid_beta-Ketobutyric acid_Acetoacetic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[486,102.0317,"C4H6O3","Succinate semialdehyde",{"v":9.61,"d":"9.61000"},8.476123419290873,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glutamate metabolism__Tyrosine metabolism__Butanoate metabolism__Vitamin B6 metabolism","map00250+C00232","C00232",null,"HMDB01259","SUCC-S-ALD","692-29-5",9305,6114,"UIUJIQZEACWQSV-UHFFFAOYSA-N","OC(=O)CCC=O",-0.56,-0.65,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0.9999879120913518,"d":"1.00"},3,0,0,{"v":0.01,"d":"0.010"},102.03,1,3,null,-7,{"$nulls":5},{"v":4.1,"d":"4.10"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-1.95,"d":"-1.950"},{"v":-3.64,"d":"-3.640"},-4.067,0,null,"Succinic semialdehyde","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[487,102.0317,"C4H6O3","(S)-Methylmalonate semialdehyde",null,8.392418319496306,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation__Propanoate metabolism","map00280+C06002","C06002",null,"HMDB02217","CH3-MALONATE-S-ALD","6236-08-04",427,6553,"VOKUMXABRRXHAR-VKHMYHEASA-N","C[C@@H](C=O)C(O)=O",0.05,-0.07,{"v":6.309573444801943e-17,"d":"0.00"},{"v":0.9999906310569454,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},102.03,1,3,null,-7.2,{"$nulls":5},{"v":4,"d":"4.00"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-1.47,"d":"-1.470"},{"v":-3.12,"d":"-3.120"},-3.462,0,null,null,"Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme"]
[488,102.0317,"C4H6O3","2-Methyl-3-oxopropanoate",null,8.392418319496306,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine-LeucineandIsoleucineDegradation",null,"C00349",null,"HMDB01172","CH3-MALONATE-S-ALD","6236-08-04",1193,6053,"VOKUMXABRRXHAR-UHFFFAOYSA-N","CC(C=O)C(O)=O",0.05,-0.07,{"v":6.309573444801943e-17,"d":"0.00"},{"v":0.9999906310569454,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},102.03,1,3,null,-7.2,{"$nulls":5},{"v":4,"d":"4.00"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-1.47,"d":"-1.470"},{"v":-3.12,"d":"-3.120"},-3.462,0,null,"3-Oxo-2-methylpropanoate_Methylmalonate semialdehyde","Central","Trypanocyc",null,"PfApicyc","Leishcyc",null,"Humancyc"]
[489,102.0317,"C4H6O3","(R)-methylmalonate-semialdehyde",null,8.392418319496306,"Central",null,"Metacyc",{"$nulls":5},"CPD-12177",{"$nulls":4},"C[C@H](C=O)C(O)=O",0.05,-0.07,{"v":6.309573444801943e-17,"d":"0.00"},{"v":0.9999906310569454,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},102.03,1,3,null,-7.2,{"$nulls":5},{"v":4,"d":"4.00"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-1.47,"d":"-1.470"},{"v":-3.12,"d":"-3.120"},-3.462,0,null,null,"Central"]
[490,102.0317,"C4H6O3","methyl pyruvate",null,6.0746155908574355,null,null,"Metacyc",{"$nulls":5},"CPD-3573","600-22-6",51850,null,"CWKLZLBVOJRSOM-UHFFFAOYSA-N","COC(=O)C(C)=O",1.04,0.45,{"v":1.9952623149688827E-17,"d":"0.00"},{"v":1.2589253959452396E-8,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},102.03,0,2,null,-7.7,{"$nulls":5},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":0.45,"d":"0.450"},{"v":0.45,"d":"0.450"},0.445,0]
[491,102.0317,"C4H6O3","4-Hydroxycrotonicacid",null,9.7189104037918,null,null,"HMDB",{"$nulls":4},"HMDB03381",{"$nulls":4},"RMQJECWPWQIIPW-OWOJBTEDSA-N","OCC=CC(O)=O",-0.36,-0.41,{"v":2.5118864315032726E-12,"d":"0.00"},{"v":0.9999751329552065,"d":"1.00"},2,0,0,{"v":0.02,"d":"0.020"},102.03,2,3,null,-2.6,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":-1.45,"d":"-1.450"},{"v":-3.21,"d":"-3.210"},-3.852,0]
[492,102.04293,"C3H6N2O2","N-Formiminoglycine",null,13.265918682884502,"Central","Nucleotide Metabolism","KEGG_Metacyc","Purine metabolism","map00230+C02718","C02718",null,null,"N-FORMIMINO-GLYCINE","2140-03-06",7275,null,"LLKCTZRWBHOKFF-UHFFFAOYSA-N","N\\C=N\\CC(O)=O",-3.09,-3.13,{"v":0.9522732789657962,"d":"0.95"},{"v":0.999999601892988,"d":"1.00"},2,0,0,{"v":0.02,"d":"0.020"},102.04,2,4,null,10.3,{"v":-9.4,"d":"-9.40"},{"$nulls":4},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-3.09,"d":"-3.090"},{"v":-3.09,"d":"-3.090"},-3.111,0,null,"Formiminoglycine_N-Formimidoylglycine","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[493,102.04293,"C3H6N2O2","Cycloserine",null,10.155194221113447,null,"Xenobiotics Drugs etc","KEGG_Metacyc_Lipidmaps","Non-ribosomal peptide/polyketide hybrids",null,"C08057","LMPK14000007",null,"CPD-2482","68-41-7",40009,1918,"DYDCUQKUCUHJBH-UWTATZPHSA-N","NC1CONC1=O",-2.77,-3.52,{"v":0.2007600089131029,"d":"0.20"},{"v":0.99998415132926,"d":"1.00"},0,0,0,{"v":0.02,"d":"0.020"},102.04,2,3,null,8.4,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":4.2,"d":"4.20"},{"v":20,"d":"20.00"},{"$nulls":6},{"v":-2.79,"d":"-2.790"},{"v":-2.73,"d":"-2.730"},-2.523,0,null,"D-Cycloserine"]
[494,102.04293,"C3H6N2O2","L-cycloserine",null,10.155194221113447,null,null,"KEGG_Metacyc",null,null,"C06682",null,null,"CPD-2483","68-39-3",null,null,"DYDCUQKUCUHJBH-UHFFFAOYSA-N","NC1CONC1=O",-2.77,-3.52,{"v":0.2007600089131029,"d":"0.20"},{"v":0.99998415132926,"d":"1.00"},0,0,0,{"v":0.02,"d":"0.020"},102.04,2,3,null,8.4,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":4.2,"d":"4.20"},{"v":20,"d":"20.00"},{"$nulls":6},{"v":-2.79,"d":"-2.790"},{"v":-2.73,"d":"-2.730"},-2.523,0,null,"DL-Cycloserine"]
[495,102.06808,"C5H10O2","Pentanoate",null,7.176604646964776,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C00803","LMFA01010005","HMDB00892","VALERATE","109-52-4",17418,110,"NQPDZGIKBAWPEJ-UHFFFAOYSA-N","CCCCC(O)=O",1.37,1.35,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},3,0,0,{"v":0.01,"d":"0.010"},102.07,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.76,"d":"0.760"},{"v":-0.99,"d":"-0.990"},-2.033,0,null,"Valerate_Pentanoic acid_Valeric acid_Valerianic acid_n-Pentanoate_n-Valeric acid"]
[496,102.06808,"C5H10O2","3-Methylbutanoic acid",null,7.552066304910759,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C08262","LMFA01020181","HMDB00718","ISOVALERATE","503-74-2",28484,109,"GWYFCOCPABKNJV-UHFFFAOYSA-N","CC(C)CC(O)=O",1.21,1.2,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},102.07,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.6,"d":"0.600"},{"v":-1.15,"d":"-1.150"},-2.192,0,null,"Isovaleric acid",{"$nulls":6},"hsa"]
[497,102.06808,"C5H10O2","Ethylmethylaceticacid",null,7.405742721142552,null,null,"Metacyc_Lipidmaps_HMDB","isoleucine biosynthesis V __ epoxypseudoisoeugenol-2-methylbutyrate biosynthesis",null,null,"LMFA01020072","HMDB02176","CPD-7076","116-53-0",48946,6528,"WLAMNBDJUVNPJU-UHFFFAOYSA-N","CCC(C)C(O)=O",1.46,1.45,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},102.07,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.82,"d":"0.820"},{"v":-0.93,"d":"-0.930"},-1.946,0]
[498,102.06808,"C5H10O2","[FA dimethyl(3:0)] 2,2-dimethyl-propanoic acid",null,7.638806484014371,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020073",{"$nulls":3},45133,null,"IUGYQRQAERSCNH-UHFFFAOYSA-N","CC(C)(C)C(O)=O",1.69,1.56,{"v":0,"d":"0.00"},{"v":0.9999205734855998,"d":"1.00"},1,0,0,{"v":0.01,"d":"0.010"},102.07,1,2,{"$nulls":7},{"v":4.9,"d":"4.90"},{"$nulls":7},{"v":0.9,"d":"0.900"},{"v":-0.86,"d":"-0.860"},-1.844,0]
[499,102.06808,"C5H10O2","methylacetoin",null,6.938668727080447,null,null,"Metacyc",{"$nulls":5},"CPD-10354",{"$nulls":3},"BNDRWEVUODOUDW-UHFFFAOYSA-N","CC(=O)C(C)(C)O",0.26,0.29,{"v":3.9811975980745636E-13,"d":"0.00"},{"v":2.5120228635910863E-5,"d":"0.00"},1,0,0,{"v":0.01,"d":"0.010"},102.07,1,2,null,-3.4,{"v":-7.9,"d":"-7.90"},{"$nulls":4},{"v":13.6,"d":"13.60"},{"v":17.7,"d":"17.70"},{"$nulls":6},{"v":0.29,"d":"0.290"},{"v":0.29,"d":"0.290"},0.291,0]
[500,102.07931,"C4H10N2O","N-Nitrosodiethylamine",null,5.773127741723122,null,null,"KEGG",null,null,"C14422",{"$nulls":3},"55-18-5",34873,null,"WBNQDOYYEUMPFS-UHFFFAOYSA-N","CCN(CC)N=O",0.75,0.72,{"v":1.9952583339051162E-6,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},102.08,0,2,null,3.3,{"$nulls":13},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},0.752,0,null,"NDEA_Diethylnitrosamine"]
[501,102.07931,"C4H10N2O","&gamma;-aminobutyramide",null,12.697756775133076,null,null,"Metacyc",{"$nulls":5},"CPD-7789",{"$nulls":4},"NCCCC(N)=O",-1.5,-4.46,{"v":0.9090909091909091,"d":"0.91"},{"v":1.2589253959452396E-8,"d":"0.00"},3,0,0,{"v":0.02,"d":"0.020"},102.08,2,2,null,10,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":-4.45,"d":"-4.450"},{"v":-3.89,"d":"-3.890"},-2.458,0]
[502,102.10447,"C6H14O","dipropylether",null,5.253955791541421,null,null,"Metacyc",{"$nulls":5},"DIPROPYLETHER",{"$nulls":3},"POLCUAVZOMRGSN-UHFFFAOYSA-N","CCCOCCC",1.64,1.88,{"v":7.943282347242191E-14,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},102.1,0,1,null,-4.1,{"$nulls":13},{"v":1.88,"d":"1.880"},{"v":1.88,"d":"1.880"},1.883,0]
[503,102.10447,"C6H14O","hexanol",null,5.707608663145263,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB12971","HEXANOL-CMPD","111-27-3",null,null,"ZSIAUFGUXNUGDI-UHFFFAOYSA-N","CCCCCCO",1.43,1.69,{"v":9.9999999999e-12,"d":"0.00"},{"v":1.584893167342247E-8,"d":"0.00"},4,0,0,{"v":0.01,"d":"0.010"},102.1,1,1,null,-2,{"$nulls":5},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":1.69,"d":"1.690"},{"v":1.69,"d":"1.690"},1.694,0]
[504,102.1157,"C5H14N2","Cadaverine",null,19.204637179997448,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Lysine degradation__Glutathione metabolism__Alkaloid biosynthesis II","map00310+C01672","C01672",null,"HMDB02322","CADAVERINE","462-94-2",3288,3236,"VHRGRCVQAFMJIZ-UHFFFAOYSA-N","NCCCCCN",-0.4,-6.47,{"v":1.8575308001901676,"d":"1.86"},{"v":0,"d":"0.00"},4,0,0,{"v":0.02,"d":"0.020"},102.12,2,2,null,10.5,{"v":9.9,"d":"9.90"},{"$nulls":12},{"v":-6.45,"d":"-6.450"},{"v":-5.61,"d":"-5.610"},-2.851,0,null,"1,5-Pentanediamine_1,5-Diaminopentane_Pentamethylenediamine","Central","TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[505,102.1157,"C5H14N2","N-Methylputrescine",null,20.24713089089366,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Alkaloid biosynthesis II","map00960+C02723","C02723",null,"HMDB03661","CPD-394",null,7323,null,"RMIVMBYMDISYFZ-UHFFFAOYSA-N","CNCCCCN",-0.41,-6.69,{"v":1.8895286052183295,"d":"1.89"},{"v":0,"d":"0.00"},4,0,0,{"v":0.02,"d":"0.020"},102.12,2,2,null,10.7,{"v":10,"d":"10.00"},{"$nulls":12},{"v":-6.67,"d":"-6.670"},{"v":-5.9,"d":"-5.900"},-3.175,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[506,103.01888,"C4H6ClN","4-chlorobutyronitrile",null,5.899161602024708,null,null,"Metacyc",{"$nulls":5},"CPD-8863",{"$nulls":3},"ZFCFBWSVQWGOJJ-UHFFFAOYSA-N","ClCCCC#N",0.69,0.9,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},103.02,0,1,{"$nulls":15},{"v":0.9,"d":"0.900"},{"v":0.9,"d":"0.900"},0.898,0]
[507,103.02694,"C3H5NO3","2-Aminomalonate semialdehyde",null,10.535259149623108,null,null,"KEGG_Metacyc_HMDB",null,null,"C11822",null,"HMDB11602","2-AMINOMALONATE-SEMIALDEHYDE",null,1020,null,"XMTCKNXTTXDPJX-REOHCLBHSA-N","N[C@@H](C=O)C(O)=O",-3.69,-3.69,{"v":0.015601662241829623,"d":"0.02"},{"v":0.9999999698339019,"d":"1.00"},2,0,0,0.019,103.03,2,4,null,7.2,{"v":-7.8,"d":"-7.80"},{"$nulls":4},{"v":1.7,"d":"1.70"},{"v":16.7,"d":"16.70"},{"$nulls":6},{"v":-3.69,"d":"-3.690"},{"v":-4.06,"d":"-4.060"},-4.762,0,null,"2-Ammoniomalonate semialdehyde",{"$nulls":9},"Ecocyc"]
[508,103.02694,"C3H5NO3","Pyruvate oxime",null,9.64536769371429,null,null,"KEGG_Metacyc_HMDB","ammonia oxidation III",null,"C02193",null,"HMDB02455","CPD-3344",null,8686,6687,"MVGBKLTYYAYYGY-RQOWECAXSA-N","C\\C(=N\\O)C(O)=O",0.08,-0.27,{"v":2.5118864315032726E-12,"d":"0.00"},{"v":1.009898478218888,"d":"1.01"},1,0,0,0.019,103.03,2,4,null,-2.6,{"$nulls":5},{"v":3.4,"d":"3.40"},{"v":11,"d":"11.00"},{"$nulls":6},{"v":-1.99,"d":"-1.990"},{"v":-3.29,"d":"-3.290"},-3.414,0]
[509,103.02694,"C3H5NO3","aminoacrylate peracid",null,8.234531734426556,null,null,"Metacyc",{"$nulls":5},"CPD0-2340",{"$nulls":4},"NC=CC(=O)OO",-0.29,-1.04,{"v":6.3095336351303893E-6,"d":"0.00"},{"v":0.975496632449664,"d":"0.98"},2,0,0,0.019,103.03,2,3,null,3.8,{"v":-6.1,"d":"-6.10"},{"$nulls":4},{"v":7.4,"d":"7.40"},{"$nulls":7},{"v":-0.56,"d":"-0.560"},{"v":-0.85,"d":"-0.850"},-2.096,0]
[510,103.02694,"C3H5NO3","malonamate",null,10.36957441787998,null,null,"Metacyc",{"$nulls":5},"CPD-9326",null,49102,null,"CGJMROBVSBIBKP-UHFFFAOYSA-M","NC(=O)CC(O)=O",-1.17,-1.37,{"v":1.2589254117941647E-15,"d":"0.00"},{"v":0.9999951140453078,"d":"1.00"},2,0,0,0.019,103.03,2,3,null,-5.9,{"$nulls":5},{"v":3.7,"d":"3.70"},{"v":15.9,"d":"15.90"},{"$nulls":6},{"v":-2.98,"d":"-2.980"},{"v":-4.46,"d":"-4.460"},-4.661,0]
[511,103.03818,"C2H5N3O2","Biuret",null,10.54444402314487,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Atrazine degradation","map00791+C06555","C06555",null,null,"CPD-809","108-19-0",3135,null,"OHJMTUPIZMNBFR-UHFFFAOYSA-N","NC(=O)NC(N)=O",-1.71,-1.71,{"v":7.94328234724279e-18,"d":"0.00"},{"v":1.5823855319903606E-3,"d":"0.00"},0,0,0,0.029,103.04,3,2,null,-8.1,{"$nulls":5},{"v":11.8,"d":"11.80"},{"v":18.6,"d":"18.60"},{"$nulls":6},{"v":-1.71,"d":"-1.710"},{"v":-1.71,"d":"-1.710"},-1.709,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[512,103.03818,"C2H5N3O2","Methylnitrosourea",null,7.390712326920785,null,null,"KEGG",null,null,"C14595",{"$nulls":3},"684-93-5",34843,null,"ZRKWMRDKSOPRRS-UHFFFAOYSA-N","CN(N=O)C(N)=O",-0.53,-0.53,{"v":6.3095734448019035E-15,"d":"0.00"},{"v":3.98105585666614e-06,"d":"0.00"},1,0,0,{"v":0.01,"d":"0.010"},103.04,1,2,null,-5.2,{"$nulls":5},{"v":14.4,"d":"14.40"},{"$nulls":7},{"v":-0.53,"d":"-0.530"},{"v":-0.53,"d":"-0.530"},{"v":-0.53,"d":"-0.530"},0,null,"N-Methyl-N-nitrosourea_NMH"]
[513,103.0422,"C7H5N","Benzonitrile",null,5.917589700681006,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Benzoate degradation via CoA ligation","map00632+C09814","C09814",{"$nulls":3},"100-47-0",3033,null,"JFDZBHWFFUWGJE-UHFFFAOYSA-N","N#Cc1ccccc1",1.83,1.83,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},103.04,0,1,{"$nulls":15},{"v":1.83,"d":"1.830"},{"v":1.83,"d":"1.830"},1.829,0,null,"Phenyl cyanide_Cyanobenzene"]
[514,103.06333,"C4H9NO2","4-Aminobutanoate",{"v":12.57,"d":"12.57000"},12.420801238500502,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Arginine and proline metabolism__Glutamate metabolism__beta-Alanine metabolism__Butanoate metabolism","map00330+C00334","C00334","LMFA01100039","HMDB00112","4-AMINO-BUTYRATE","56-12-2",1786,null,"BTCSSZJGUNDROE-UHFFFAOYSA-N","NCCCC(O)=O",-3.12,-3.57,{"v":0.9406490568972323,"d":"0.94"},{"v":0.9999683782233667,"d":"1.00"},3,0,0,0.019,103.06,2,3,null,10.2,{"$nulls":5},{"v":4.5,"d":"4.50"},{"$nulls":7},{"v":-3.15,"d":"-3.150"},{"v":-3.12,"d":"-3.120"},-3.142,0,null,"4-Aminobutanoic acid_4-Aminobutyrate_4-Aminobutyric acid_gamma-Aminobutyric acid","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[517,103.06333,"C4H9NO2","N,N-Dimethylglycine",null,11.280871891197775,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C01026","C01026",null,"HMDB00092","DIMETHYL-GLYCINE","1118-68-9",7077,277,"FFDGPVCHZBVARC-UHFFFAOYSA-N","CN(C)CC(O)=O",-3.2,-3.2,{"v":0.8336624691834379,"d":"0.83"},{"v":0.9999999205671828,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},103.06,1,3,null,9.7,{"$nulls":5},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":-3.2,"d":"-3.200"},{"v":-3.2,"d":"-3.200"},-3.259,0,null,"Dimethylglycine","Central","TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme"]
[518,103.06333,"C4H9NO2","L-3-Amino-isobutanoate",null,12.64676857535325,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation","map00280+C03284","C03284",null,"HMDB02166","CPD-466",null,6167,6520,"QCHPKSFMDHPSNR-VKHMYHEASA-N","C[C@@H](CN)C(O)=O",-2.76,-3.2,{"v":0.9522732789657962,"d":"0.95"},{"v":0.9999841513192601,"d":"1.00"},2,0,0,0.019,103.06,2,3,null,10.3,{"$nulls":5},{"v":4.2,"d":"4.20"},{"$nulls":7},{"v":-2.78,"d":"-2.780"},{"v":-2.76,"d":"-2.760"},-2.779,0,null,"(S)-3-Amino-isobutyrate_L-3-Amino-isobutyrate_(S)-3-Amino-isobutanoate_(S)-3-Amino-2-methylpropanoate","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[515,103.06333,"C4H9NO2","(S)-2-Aminobutanoate",null,11.415360909397819,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Amino fatty acids",null,"C02356","LMFA01100034","HMDB00452","CPD0-1942","1492-24-6",376,35945,"QWCKQJZIFLGMSD-VKHMYHEASA-N","CC[C@H](N)C(O)=O",-2.45,-2.49,{"v":0.7597469266479578,"d":"0.76"},{"v":0.999999601892988,"d":"1.00"},2,0,0,0.019,103.06,2,3,null,9.5,{"$nulls":5},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-2.46,"d":"-2.460"},{"v":-2.46,"d":"-2.460"},-2.556,0,null,"(S)-2-Aminobutanoic acid_(S)-2-Aminobutyric acid"]
[516,103.06333,"C4H9NO2","[FA amino(4:0)] 2R-amino-butanoic acid",null,11.415360909397819,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Amino Fatty Acids",null,"C02261","LMFA01100043","HMDB00650","CPD0-1952","2623-91-8",4079,35950,"QWCKQJZIFLGMSD-GSVOUGTGSA-N","CC[C@@H](N)C(O)=O",-2.45,-2.49,{"v":0.7597469266479578,"d":"0.76"},{"v":0.999999601892988,"d":"1.00"},2,0,0,0.019,103.06,2,3,null,9.5,{"$nulls":5},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-2.46,"d":"-2.460"},{"v":-2.46,"d":"-2.460"},-2.556,0,null,"D-2-Aminobutyrate_D-2-Aminobutyric acid_D-2-Aminobutanoic acid_(R)-2-Aminobutanoic acid"]
[519,103.06333,"C4H9NO2","(R)-3-Amino-2-methylpropanoate",null,12.64676857535325,null,null,"KEGG_Metacyc_HMDB",null,null,"C01205",null,"HMDB02299","CPD-471",null,320,6599,"QCHPKSFMDHPSNR-GSVOUGTGSA-N","C[C@H](CN)C(O)=O",-2.76,-3.2,{"v":0.9522732789657962,"d":"0.95"},{"v":0.9999841513192601,"d":"1.00"},2,0,0,0.019,103.06,2,3,null,10.3,{"$nulls":5},{"v":4.2,"d":"4.20"},{"$nulls":7},{"v":-2.78,"d":"-2.780"},{"v":-2.76,"d":"-2.760"},-2.779,0,null,"D-3-Amino-isobutanoate"]
[520,103.06333,"C4H9NO2","N-methylalanine",null,12.682705002356577,null,null,"KEGG_Metacyc",null,null,"C02721",null,null,"CPD-298","3913-67-5",7309,null,"GDFAOVXKHJXLEI-VKHMYHEASA-N","CN[C@@H](C)C(O)=O",-2.75,-2.77,{"v":0.9617134961177453,"d":"0.96"},{"v":0.9999998415107059,"d":"1.00"},2,0,0,0.019,103.06,2,3,null,10.4,{"$nulls":5},{"v":2.2,"d":"2.20"},{"$nulls":7},{"v":-2.75,"d":"-2.750"},{"v":-2.76,"d":"-2.760"},-2.768,0,null,"N-Methyl-L-alanine"]
[521,103.06333,"C4H9NO2","N-Ethylglycine",null,12.323240197875286,null,null,"KEGG_Metacyc",null,null,"C11735",null,null,"CPD-10490",null,7267,null,"YPIGGYHFMKJNKV-UHFFFAOYSA-N","CCNCC(O)=O",-2.97,-2.98,{"v":0.9617134961177453,"d":"0.96"},{"v":0.9999998415107059,"d":"1.00"},3,0,0,0.019,103.06,2,3,null,10.4,{"$nulls":5},{"v":2.2,"d":"2.20"},{"$nulls":7},{"v":-2.97,"d":"-2.970"},{"v":-2.97,"d":"-2.970"},{"v":-2.98,"d":"-2.980"},0]
[522,103.06333,"C4H9NO2","2-Amino-2-methylpropanoate",null,12.443355568056765,null,null,"KEGG_HMDB",null,null,"C03665",null,"HMDB01906",null,"62-57-7",993,37,"FUOOLUPWFVMBKG-UHFFFAOYSA-N","CC(C)(N)C(O)=O",-2.54,-2.58,{"v":0.8336624691834379,"d":"0.83"},{"v":0.999999601892988,"d":"1.00"},1,0,0,0.019,103.06,2,3,null,9.7,{"$nulls":5},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-2.55,"d":"-2.550"},{"v":-2.55,"d":"-2.550"},-2.614,0,null,"2-Aminoisobutyric acid"]
[523,103.06333,"C4H9NO2","HBA",null,8.217958441914021,null,null,"KEGG",null,null,"C11109",{"$nulls":6},"OOHIGOIEQKKEPK-UHFFFAOYSA-N","CC(O)CC(N)=O",-1.19,-1.19,{"v":1.0455168778682998E-11,"d":"0.00"},{"v":4.1395594373766324E-7,"d":"0.00"},2,0,0,0.019,103.06,2,2,null,-2.1,{"v":-2.6,"d":"-2.60"},{"$nulls":4},{"v":15.4,"d":"15.40"},{"v":16.8,"d":"16.80"},{"$nulls":6},{"v":-1.19,"d":"-1.190"},{"v":-1.19,"d":"-1.190"},-1.194,0]
[524,103.06333,"C4H9NO2","&beta;-alanine-methyl-ester",null,9.073678342236908,null,null,"Metacyc",{"$nulls":5},"BETA-ALANINE-METHYL-ESTER",{"$nulls":4},"COC(=O)CCN",-0.86,-3.8,{"v":0.6661394245831225,"d":"0.67"},{"v":0,"d":"0.00"},3,0,0,{"v":0.01,"d":"0.010"},103.06,1,2,null,9.3,{"v":-7.4,"d":"-7.40"},{"$nulls":12},{"v":-3.73,"d":"-3.730"},{"v":-2.63,"d":"-2.630"},-1.234,0]
[525,103.06333,"C4H9NO2","DL-3-aminobutyrate",null,12.89869976106988,null,null,"Metacyc",{"$nulls":5},"CPD-4748",{"$nulls":3},"OQEBBZSWEGYTPG-UHFFFAOYSA-N","CC(N)CC(O)=O",-2.77,-3.34,{"v":0.9693465699682845,"d":"0.97"},{"v":0.9999841513192601,"d":"1.00"},2,0,0,0.019,103.06,2,3,null,10.5,{"$nulls":5},{"v":4.2,"d":"4.20"},{"$nulls":7},{"v":-2.9,"d":"-2.900"},{"v":-2.89,"d":"-2.890"},-2.899,0]
[526,103.06333,"C4H9NO2","N-methyl-&beta;-alanine",null,12.427431601782663,null,null,"Metacyc",{"$nulls":5},"CPD-6141",{"$nulls":4},"CNCCC(O)=O",-2.93,-3.44,{"v":0.9522732789657962,"d":"0.95"},{"v":0.999992056780748,"d":"1.00"},3,0,0,0.019,103.06,2,3,null,10.3,{"$nulls":5},{"v":3.9,"d":"3.90"},{"$nulls":7},{"v":-3.09,"d":"-3.090"},{"v":-3.08,"d":"-3.080"},{"v":-3.1,"d":"-3.100"},0]
[527,103.06333,"C4H9NO2","1-nitrobutane",null,6.810815061656497,null,null,"Metacyc",{"$nulls":5},"CPD-8145",{"$nulls":3},"NALZTFARIYUCBY-UHFFFAOYSA-N","CCCC[N+]([O-])=O",1.5,1.34,{"v":1,"d":"1.00"},{"v":1.3868631798468574,"d":"1.39"},3,0,0,{"v":0,"d":"0.000"},103.06,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":9.2,"d":"9.20"},{"$nulls":7},{"v":1.34,"d":"1.340"},{"v":1.34,"d":"1.340"},1.126,0]
[528,103.09971,"C5H13NO","Choline",{"v":16.25,"d":"16.25000"},15.426471072673444,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Glycerophospholipid metabolism","map00260+C00114","C00114",null,"HMDB00097","CHOLINE","62-49-7",3665,56,"OEYIOHPDSNJKLS-UHFFFAOYSA-N","C[N+](C)(C)CCO",-4.66,-4.66,{"v":1.000000000000631,"d":"1.00"},{"v":9.99990000099999e-06,"d":"0.00"},2,0,0,{"v":0.01,"d":"0.010"},104.11,1,1,1,-3.2,{"$nulls":5},{"v":14,"d":"14.00"},{"$nulls":7},{"v":-4.66,"d":"-4.660"},{"v":-4.66,"d":"-4.660"},-4.662,0,null,"Bilineurine","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[529,104.01096,"C3H4O4","Malonate",{"v":13.46,"d":"13.46000"},11.728344184674576,"Central","Nucleotide Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Pyrimidine metabolism__beta-Alanine metabolism","map00240+C00383","C00383","LMFA01170041","HMDB00691","MALONATE","141-82-2",6660,3237,"OFOBLEOULBTSOW-UHFFFAOYSA-N","OC(=O)CC(O)=O",-0.33,-1.44,{"v":0,"d":"0.00"},{"v":1.9992060510332508,"d":"2.00"},2,0,0,0.019,104.01,2,4,{"$nulls":7},{"v":2.4,"d":"2.40"},{"v":5.9,"d":"5.90"},{"$nulls":6},{"v":-3.41,"d":"-3.410"},{"v":-5.34,"d":"-5.340"},-6.809,0,null,"Malonic acid_Propanedioic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[530,104.01096,"C3H4O4","Hydroxypyruvate",null,9.999686036938158,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Glyoxylate and dicarboxylate metabolism","map00260+C00168","C00168",null,"HMDB01352","OH-PYR","1113-60-6",5813,482,"HHDDCCUIIUWNGJ-UHFFFAOYSA-N","OCC(=O)C(O)=O",-0.75,-1.73,{"v":3.9810717055333844E-13,"d":"0.00"},{"v":1.000009601792989,"d":"1.00"},2,0,0,0.019,104.01,2,4,null,-3.4,{"$nulls":5},{"v":2.6,"d":"2.60"},{"v":14,"d":"14.00"},{"$nulls":6},{"v":-3.59,"d":"-3.590"},{"v":-4.26,"d":"-4.260"},{"v":-4.28,"d":"-4.280"},0,null,"Hydroxypyruvic acid_3-Hydroxypyruvate_3-Hydroxypyruvic acid","Central","TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[531,104.01096,"C3H4O4","2-Hydroxy-3-oxopropanoate",null,10.441515800475948,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Ascorbate and aldarate metabolism__Glyoxylate and dicarboxylate metabolism","map00053+C01146","C01146",null,"HMDB06938","TARTRONATE-S-ALD","2480-77-5",1123,null,"QWBAFPFNGRFSFB-UHFFFAOYSA-N","OC(C=O)C(O)=O",-1.2,-1.79,{"v":3.163862553360741e-14,"d":"0.00"},{"v":1.0001984864297215,"d":"1.00"},2,0,0,0.019,104.01,2,4,null,-4.5,{"v":-7.8,"d":"-7.80"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":12.7,"d":"12.70"},{"$nulls":6},{"v":-3.63,"d":"-3.630"},{"v":-4.67,"d":"-4.670"},-4.733,0,null,"Tartronate semialdehyde","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[532,104.02219,"C2H4N2O3","Urea-1-carboxylate",null,12.660392952756347,"Central","Amino Acid Metabolism","KEGG_Metacyc","Arginine and proline metabolism__Atrazine degradation","map00330+C01010","C01010",null,null,"CPD-578",null,9889,null,"AVWRKZWQTYIKIY-UHFFFAOYSA-N","NC(=O)NC(O)=O",-0.9,-1.37,{"v":1.2589254117941713E-19,"d":"0.00"},{"v":1.0000000000251188,"d":"1.00"},0,0,0,0.029,104.02,3,3,null,-9.9,{"$nulls":5},{"v":3.2,"d":"3.20"},{"v":14.8,"d":"14.80"},{"v":19.6,"d":"19.60"},{"$nulls":5},{"v":-3.18,"d":"-3.180"},{"v":-4.35,"d":"-4.350"},-4.429,0,null,"Allophanate_Allophanic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme","Yeastcyc"]
[533,104.02959,"C4H8OS","tetrahydrothiophene 1-oxide",null,7.061510115001462,null,null,"KEGG_Metacyc",null,null,"C05864",null,null,"TETRAHYDROTHIOPHENE-1-OXIDE","1600-44-8",null,null,"HYYPTQKNNHAOBO-UWWLDHJCSA-N","O=S1CCCC1",-0.85,-0.7,{"v":3.981071705534968E-16,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},104.03,0,1,null,-6.4,{"$nulls":13},{"v":-0.7,"d":"-0.700"},{"v":-0.7,"d":"-0.700"},-0.698,0,null,"(alpha-D-Mannosyl)4-beta-D-mannosyl- diacetylchitobiosyldiphosphodolichol",{"$nulls":9},"Ecocyc"]
[534,104.02959,"C4H8OS","3-methylthiopropanal",null,5.800454056959945,null,null,"Metacyc","methionine degradation III",{"$nulls":4},"CPD-7036",null,49017,null,"CLUWOWRTHNNBBU-UHFFFAOYSA-N","CSCCC=O",0.3,0.68,{"v":9.999999999999999e-17,"d":"0.00"},{"v":6.3095336343360749E-6,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},104.03,0,1,null,-7,{"$nulls":5},{"v":14.2,"d":"14.20"},{"$nulls":7},{"v":0.68,"d":"0.680"},{"v":0.68,"d":"0.680"},0.676,0]
[535,104.03745,"C6H4N2","2-Cyanopyridine",null,6.25040411367037,null,null,"KEGG",null,null,"C02221",{"$nulls":3},"100-70-9",1048,null,"FFNVQNRYTPFDDP-UHFFFAOYSA-N","N#Cc1ccccn1",1,1,{"v":9.9999999000000018E-9,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},104.04,0,2,null,1,{"$nulls":13},{"v":1,"d":"1.000"},{"v":1,"d":"1.000"},0.998,0]
[536,104.03745,"C6H4N2","4-Cyanopyridine",null,6.4185702493300205,null,null,"KEGG",null,null,"C02234",{"$nulls":3},"100-48-1",null,null,"GPHQHTOMRSGBNZ-UHFFFAOYSA-N","N#Cc1ccncc1",0.61,0.61,{"v":7.9432822841470879E-9,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},104.04,0,2,null,0.9,{"$nulls":13},{"v":0.61,"d":"0.610"},{"v":0.61,"d":"0.610"},0.612,0]
[537,104.03745,"C6H4N2","3-cyanopyridine",null,6.418570280530786,null,null,"Metacyc","aldoxime degradation",{"$nulls":4},"3-CYANOPYRIDINE","100-54-9",null,null,"GZPHSAQLYPIAIN-UHFFFAOYSA-N","N#CC1=CC=CN=C1",0.55,0.61,{"v":2.5118863684138493E-8,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},104.04,0,2,null,1.4,{"$nulls":13},{"v":0.61,"d":"0.610"},{"v":0.61,"d":"0.610"},0.612,0]
[538,104.04735,"C4H8O3","(R)-3-Hydroxybutanoate",{"v":9.1,"d":"9.10000"},9.632802497563532,"Central","Lipid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Synthesis and degradation of ketone bodies__Butanoate metabolism","map00072+C01089","C01089","LMFA01050243","HMDB00011","CPD-335","625-72-9",322,125,"WHBMMWSBFZVSSR-GSVOUGTGSA-N","C[C@@H](O)CC(O)=O",-0.39,-0.44,{"v":2.5118864315032726E-12,"d":"0.00"},{"v":0.9999750812928181,"d":"1.00"},2,0,0,0.019,104.05,2,3,null,-2.6,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-1.51,"d":"-1.510"},{"v":-3.27,"d":"-3.270"},-3.881,0,null,"(R)-3-Hydroxybutanoic acid_(R)-3-Hydroxybutyric acid","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[539,104.04735,"C4H8O3","4-Hydroxybutanoic acid",null,9.314546780839937,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Butanoate metabolism","map00650+C00989","C00989","LMFA01050006","HMDB00710","4-HYDROXY-BUTYRATE","591-81-1",1860,4159,"SJZRECIVHVDYJC-UHFFFAOYSA-N","OCCCC(O)=O",-0.51,-0.56,{"v":3.9810717055191206E-12,"d":"0.00"},{"v":0.9999749817666164,"d":"1.00"},3,0,0,0.019,104.05,2,3,null,-2.4,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-1.61,"d":"-1.610"},{"v":-3.37,"d":"-3.370"},-4.006,0,null,"4-Hydroxybutanoate_4-Hydroxybutyric acid","Central","TBR",null,"PfApicyc_pfa","lma","tcr","hsa","dme"]
[540,104.04735,"C4H8O3","2-Hydroxybutanoic acid",null,9.271307112155045,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Propanoate metabolism","map00640+C05984","C05984","LMFA01050004","HMDB00008","CPD-3564","600-15-7",1148,35690,"AFENDNXGAFYKQO-VKHMYHEASA-N","CC[C@H](O)C(O)=O",0.05,-0.07,{"v":1.5848931924608597E-13,"d":"0.00"},{"v":0.9999950119472165,"d":"1.00"},2,0,0,0.019,104.05,2,3,null,-3.8,{"$nulls":5},{"v":4,"d":"4.00"},{"v":14.3,"d":"14.30"},{"$nulls":6},{"v":-1.47,"d":"-1.470"},{"v":-3.11,"d":"-3.110"},-3.465,0,null,"2-Hydroxybutyrate_2-Hydroxybutyric acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[541,104.04735,"C4H8O3","(S)-3-Hydroxyisobutyrate",null,9.52285807286116,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation","map00280+C06001","C06001",null,"HMDB00023","CPD-12175","2068-83-9",1516,483,"DBXBTMSZEOQQDU-VKHMYHEASA-N","C[C@@H](CO)C(O)=O",-0.26,-0.32,{"v":1.9952623149649015E-12,"d":"0.00"},{"v":0.9999751979942925,"d":"1.00"},2,0,0,0.019,104.05,2,3,null,-2.7,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-1.42,"d":"-1.420"},{"v":-3.18,"d":"-3.180"},-3.757,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[544,104.04735,"C4H8O3","(R)-3-hydroxy-isobutyrate",null,9.52285807286116,"Central",null,"Metacyc",{"$nulls":5},"CPD-12176",{"$nulls":4},"C[C@H](CO)C(O)=O",-0.26,-0.32,{"v":1.9952623149649015E-12,"d":"0.00"},{"v":0.9999751979942925,"d":"1.00"},2,0,0,0.019,104.05,2,3,null,-2.7,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-1.42,"d":"-1.420"},{"v":-3.18,"d":"-3.180"},-3.757,0,null,null,"Central","TBR"]
[542,104.04735,"C4H8O3","(S)-3-Hydroxybutanoate",null,9.632802497563532,null,null,"KEGG_Metacyc_HMDB","ButyrateMetabolism",null,"C03197",null,"HMDB00442","CPD-1843",null,393,null,"WHBMMWSBFZVSSR-VKHMYHEASA-N","C[C@H](O)CC(O)=O",-0.39,-0.44,{"v":2.5118864315032726E-12,"d":"0.00"},{"v":0.9999750812928181,"d":"1.00"},2,0,0,0.019,104.05,2,3,null,-2.6,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-1.51,"d":"-1.510"},{"v":-3.27,"d":"-3.270"},-3.881,0]
[543,104.04735,"C4H8O3","Methyl methoxyacetate",null,6.158554734477406,null,null,"KEGG",null,null,"C14601",{"$nulls":3},"6290-49-9",null,null,"QRMHDGWGLNLHMN-UHFFFAOYSA-N","COCC(=O)OC",-0.25,-0.25,{"v":6.31355451650708e-14,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},104.05,0,2,null,-4.2,{"v":-7.4,"d":"-7.40"},{"$nulls":12},{"v":-0.25,"d":"-0.250"},{"v":-0.25,"d":"-0.250"},-0.252,0]
[545,104.04735,"C4H8O3","D-2-hydroxybutyrate",null,9.271307112155045,null,null,"Metacyc",{"$nulls":5},"CPD-12253",{"$nulls":4},"CCC(O)C(O)=O",-0.02,-0.07,{"v":1.5848931924608597E-13,"d":"0.00"},{"v":0.9999950119472165,"d":"1.00"},2,0,0,0.019,104.05,2,3,null,-3.8,{"$nulls":5},{"v":4,"d":"4.00"},{"v":14.3,"d":"14.30"},{"$nulls":6},{"v":-1.47,"d":"-1.470"},{"v":-3.11,"d":"-3.110"},-3.465,0]
[546,104.04735,"C4H8O3","methyl D-lactate",null,7.005244499080747,null,null,"Metacyc",{"$nulls":5},"CPD-3621","17392-83-5",null,null,"LPEKGGXMPWTOCB-VKHMYHEASA-N","COC(=O)C(C)O",-0.45,-0.33,{"v":1.995660422139038e-13,"d":"0.00"},{"v":9.9990000999900015E-5,"d":"0.00"},2,0,0,{"v":0.01,"d":"0.010"},104.05,1,2,null,-3.7,{"v":-7.4,"d":"-7.40"},{"$nulls":4},{"v":13,"d":"13.00"},{"$nulls":7},{"v":-0.33,"d":"-0.330"},{"v":-0.33,"d":"-0.330"},-0.326,0]
[547,104.04735,"C4H8O3","3,4-dihydroxy-2-butanone",null,8.214313960359227,null,null,"Metacyc",{"$nulls":5},"CPD-6485",{"$nulls":3},"SEYLPRWNVFCVRQ-UHFFFAOYSA-N","CC(=O)C(O)CO",-1.02,-1.19,{"v":1.158501908499204e-12,"d":"0.00"},{"v":2.515299798469313E-4,"d":"0.00"},2,0,0,0.019,104.05,2,3,null,-3,{"v":-3.8,"d":"-3.80"},{"v":-7.9,"d":"-7.90"},{"$nulls":3},{"v":12.6,"d":"12.60"},{"v":15.4,"d":"15.40"},{"v":17.2,"d":"17.20"},{"$nulls":5},{"v":-1.19,"d":"-1.190"},{"v":-1.19,"d":"-1.190"},-1.189,0]
[548,104.04735,"C4H8O3","D-3-hydroxy-butyrate",null,9.632802497563532,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB00357","D-3-HYDROXY-BUTYRATE","300-85-6",37054,null,"WHBMMWSBFZVSSR-UHFFFAOYSA-M","CC(O)CC(O)=O",-0.43,-0.44,{"v":2.5118864315032726E-12,"d":"0.00"},{"v":0.9999750812928181,"d":"1.00"},2,0,0,0.019,104.05,2,3,null,-2.6,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":-1.51,"d":"-1.510"},{"v":-3.27,"d":"-3.270"},-3.881,0]
[549,104.04735,"C4H8O3","(R)-3-Hydroxyisobutyricacid",null,9.52285807286116,null,"Lipids: Fatty Acyls","HMDB",{"$nulls":4},"HMDB00336",{"$nulls":4},"DBXBTMSZEOQQDU-GSVOUGTGSA-N","C[C@H](CO)C(O)=O",-0.26,-0.32,{"v":1.9952623149649015E-12,"d":"0.00"},{"v":0.9999751979942925,"d":"1.00"},2,0,0,0.019,104.05,2,3,null,-2.7,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-1.42,"d":"-1.420"},{"v":-3.18,"d":"-3.180"},-3.757,0]
[550,104.04735,"C4H8O3","Alpha-Hydroxyisobutyricacid",null,9.782025815764985,null,null,"HMDB",{"$nulls":4},"HMDB00729",null,"594-61-6",50129,3750,"BWLBGMIXKSTLSX-UHFFFAOYSA-N","CC(C)(O)C(O)=O",-0.04,-0.17,{"v":1.9952623149684847E-13,"d":"0.00"},{"v":0.9999960378366046,"d":"1.00"},1,0,0,0.019,104.05,2,3,null,-3.7,{"$nulls":5},{"v":3.9,"d":"3.90"},{"v":14.4,"d":"14.40"},{"$nulls":6},{"v":-1.6,"d":"-1.600"},{"v":-3.23,"d":"-3.230"},-3.556,0]
[551,104.05858,"C3H8N2O2","L-2,3-Diaminopropanoate",null,15.823659951560515,null,null,"KEGG_Metacyc_HMDB",null,null,"C03401",null,"HMDB02006","L-23-DIAMINOPROPANOATE","4033-39-0",6153,6429,"PECYZEOJVXMISF-REOHCLBHSA-N","NC[C@H](N)C(O)=O",-4.15,-6.77,{"v":0.8032052767060504,"d":"0.80"},{"v":0.9999998741074747,"d":"1.00"},2,0,0,0.029,104.06,3,4,null,9.6,{"v":6.6,"d":"6.60"},{"$nulls":4},{"v":2.1,"d":"2.10"},{"$nulls":7},{"v":-5.24,"d":"-5.240"},{"v":-4.19,"d":"-4.190"},-4.223,0,null,"L-2,3-Diaminopropionate_L-2,3-Diaminopropionic acid_L-2,3-Diaminopropanoic acid"]
[552,104.05858,"C3H8N2O2","serinamide",null,10.620629243855097,null,null,"Metacyc",{"$nulls":5},"CPD0-1377",{"$nulls":3},"MGOGKPMIZGEGOZ-UHFFFAOYSA-O","NC(CO)C(N)=O",-2.48,-5.45,{"v":0.07358755611916165,"d":"0.07"},{"v":1.3090425477538097E-6,"d":"0.00"},2,0,0,0.029,104.06,3,3,null,7.9,{"v":-2.8,"d":"-2.80"},{"v":-5.5,"d":"-5.50"},{"$nulls":3},{"v":14.9,"d":"14.90"},{"v":16.3,"d":"16.30"},{"$nulls":6},{"v":-4.71,"d":"-4.710"},{"v":-3.02,"d":"-3.020"},-2.463,0]
[553,104.0626,"C8H8","Styrene",null,5.445993174150907,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation__Styrene degradation","map00642+C07083","C07083",null,null,"CPD-1092","100-42-5",9296,null,"PPBRXRYQALVLMV-UHFFFAOYSA-N","C=Cc1ccccc1",2.71,2.71,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},104.06,0,0,{"$nulls":15},{"v":2.71,"d":"2.710"},{"v":2.71,"d":"2.710"},{"v":2.71,"d":"2.710"},0,null,"Phenylethylene",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[554,104.09496,"C4H12N2O","N-hydroxyputrescine",null,13.052090729186688,null,null,"Metacyc",{"$nulls":5},"CPD-11963",null,50435,null,null,"NCCCCNO",-0.92,-5.32,{"v":0.9407749335964867,"d":"0.94"},{"v":7.943281716285494E-8,"d":"0.00"},4,0,0,0.029,104.09,3,3,null,10.2,{"v":5.1,"d":"5.10"},{"v":-2.3,"d":"-2.30"},{"$nulls":3},{"v":16.1,"d":"16.10"},{"$nulls":7},{"v":-3.89,"d":"-3.890"},{"v":-3.34,"d":"-3.340"},-1.961,0]
[555,105.0327,"C5H3N3","Cyanopyrazine",null,6.813240382964675,null,null,"KEGG",null,null,"C02018",{"$nulls":3},"19847-12-2",3982,null,"PMSVVUSIPKHUMT-UHFFFAOYSA-N","N#Cc1cnccn1",-0.22,-0.22,{"v":1.5853943796922263E-12,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},105.03,0,3,null,-2.8,{"v":-6.3,"d":"-6.30"},{"$nulls":12},{"v":-0.22,"d":"-0.220"},{"v":-0.22,"d":"-0.220"},{"v":-0.22,"d":"-0.220"},0,null,"2-Cyanopyrazine"]
[556,105.04259,"C3H7NO3","L-Serine",{"v":12.93,"d":"12.93000"},13.64659035820916,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Methionine metabolism__Cysteine metabolism__Cyanoamino acid metabolism__Sphingolipid metabolism__Methane metabolism__Sulfur metabolism","map00260+C00065","C00065",null,"HMDB00187","SER","56-45-1",6301,35687,"MTCFGRXMJLQNBG-REOHCLBHSA-N","N[C@@H](CO)C(O)=O",-4.02,-4.04,{"v":0.4426883662389664,"d":"0.44"},{"v":1.0000005309569564,"d":"1.00"},2,0,0,0.029,105.04,3,4,null,8.9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2,"d":"2.00"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-4.02,"d":"-4.020"},{"v":-4.04,"d":"-4.040"},-4.325,0,null,"L-2-Amino-3-hydroxypropionic acid_L-3-Hydroxy-alanine_Serine","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[557,105.04259,"C3H7NO3","D-Serine",null,13.64659035820916,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C00740","C00740",null,"HMDB03406","D-SERINE","312-84-5",4245,6920,"MTCFGRXMJLQNBG-UWTATZPHSA-N","N[C@H](CO)C(O)=O",-4.02,-4.04,{"v":0.4426883662389664,"d":"0.44"},{"v":1.0000005309569564,"d":"1.00"},2,0,0,0.029,105.04,3,4,null,8.9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2,"d":"2.00"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-4.02,"d":"-4.020"},{"v":-4.04,"d":"-4.040"},-4.325,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[558,105.04259,"C3H7NO3","2-nitro-1-propanol",null,9.697184286215888,null,null,"Metacyc",{"$nulls":5},"CPD-8150",{"$nulls":3},"PCNWBUOSTLGPMI-UHFFFAOYSA-N","CC(CO)[N+]([O-])=O",-0.04,-0.25,{"v":1.000000000001,"d":"1.00"},{"v":1.9755006135055206,"d":"1.98"},2,0,0,{"v":0.01,"d":"0.010"},105.04,1,3,1,-3,{"$nulls":4},{"v":1,"d":"1.00"},{"v":7.4,"d":"7.40"},{"v":14.4,"d":"14.40"},{"$nulls":6},{"v":-0.26,"d":"-0.260"},{"v":-0.58,"d":"-0.580"},-1.893,0]
[559,105.05785,"C7H7N","4-vinylpyridine",null,5.86088068222873,null,null,"Metacyc",{"$nulls":5},"CPD-5542",{"$nulls":3},"KFDVPJUYSDEJTH-UHFFFAOYSA-N","C=CC1=CC=NC=C1",1.63,0.55,{"v":3.1612779762961771E-4,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},105.06,0,1,null,5.5,{"$nulls":13},{"v":1.25,"d":"1.250"},{"v":1.49,"d":"1.490"},1.492,0]
[560,105.06122,"C4H11NS","3-Methylthiopropanamine",null,9.674425225333632,null,null,"KEGG_Metacyc",null,null,"C03354",null,null,"CPD-631",null,1609,null,"KKYSBGWCYXYOHA-UHFFFAOYSA-N","CSCCCN",0.38,-2.65,{"v":0.9406490568972323,"d":"0.94"},{"v":0,"d":"0.00"},3,0,0,{"v":0.01,"d":"0.010"},105.06,1,1,null,10.2,{"$nulls":13},{"v":-2.64,"d":"-2.640"},{"v":-2.21,"d":"-2.210"},{"v":-0.82,"d":"-0.820"},0]
[561,105.07898,"C4H11NO2","Diethanolamine",null,11.70810645250231,"Central","Lipid Metabolism","KEGG_HMDB","Glycerophospholipid metabolism","map00564+C06772","C06772",null,"HMDB04437",null,"111-42-2",4519,3239,"ZBCBWPMODOFKDW-UHFFFAOYSA-N","OCCNCCO",-1.57,-4.81,{"v":0.666139424589447,"d":"0.67"},{"v":6.270795077692409E-7,"d":"0.00"},4,0,0,0.029,105.08,3,3,null,9.3,{"v":-2.5,"d":"-2.50"},{"v":-2.5,"d":"-2.50"},{"$nulls":3},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":6},{"v":-4.7,"d":"-4.700"},{"v":-3.42,"d":"-3.420"},-2.021,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[562,105.07898,"C4H11NO2","2-Amino-2-methyl-1,3-propandiol",null,13.836447046326523,null,null,"KEGG",null,null,"C11260",{"$nulls":3},"115-69-5",991,null,"UXFQFBNBSPQBJW-UHFFFAOYSA-N","CC(N)(CO)CO",-1.67,-4.7,{"v":0.7597469266504757,"d":"0.76"},{"v":4.775383460433579E-6,"d":"0.00"},2,0,0,0.029,105.08,3,3,null,9.5,{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":14.4,"d":"14.40"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":-4.65,"d":"-4.650"},{"v":-3.7,"d":"-3.700"},-2.267,0,null,"Aminomethyl propanediol"]
[563,105.89782,"Ag","Ag2+",null,10.020358386346466,null,null,"KEGG_Metacyc_HMDB",null,null,"C06710",null,"HMDB02659","CPD-1486",null,9141,null,"BQCADISMDOOEFD-UHFFFAOYSA-N","[Ag++]",-0.73,-0.73,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},106.91,0,0,1,{"$nulls":14},{"v":-0.73,"d":"-0.730"},{"v":-0.73,"d":"-0.730"},{"v":-0.73,"d":"-0.730"},0,null,"Silver_Argentum_Ag_Ag+"]
[564,105.89782,"Ag","Ag+",null,10.020358386346466,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB02659","AG+","14701-21-4",49468,null,"FOIXSVOLVBLSDH-UHFFFAOYSA-N","[Ag+]",-0.73,-0.73,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},106.91,0,0,1,{"$nulls":14},{"v":-0.73,"d":"-0.730"},{"v":-0.73,"d":"-0.730"},{"v":-0.73,"d":"-0.730"},0]
[565,105.98216,"C3H3O2Cl","cis-3-Chloroacrylic acid",null,8.096090525132103,null,"Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641+C06615","C06615",{"$nulls":3},"1609-93-4",null,null,"MHMUCYJKZUZMNJ-UPHRSURJSA-N","OC(=O)C=CCl",0.85,0.57,{"v":0,"d":"0.00"},{"v":0.9999968377323398,"d":"1.00"},1,0,0,0.009,105.98,1,2,{"$nulls":7},{"v":3.5,"d":"3.50"},{"$nulls":7},{"v":-1.11,"d":"-1.110"},{"v":-2.52,"d":"-2.520"},-2.674,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[566,105.98216,"C3H3O2Cl","trans-3-Chloroacrylic acid",null,8.096090525132103,null,"Xenobiotics Biodegradation and Metabolism","KEGG","3-Chloroacrylic acid degradation","map00641+C06614","C06614",{"$nulls":3},"2345-61-1",null,null,"MHMUCYJKZUZMNJ-OWOJBTEDSA-N","OC(=O)C=CCl",0.85,0.57,{"v":0,"d":"0.00"},{"v":0.9999968377323398,"d":"1.00"},1,0,0,0.009,105.98,1,2,{"$nulls":7},{"v":3.5,"d":"3.50"},{"$nulls":7},{"v":-1.11,"d":"-1.110"},{"v":-2.52,"d":"-2.520"},-2.674,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[567,106.00662,"C3H3FO3","fluoropyruvate",null,8.251680836715225,null,null,"Metacyc",{"$nulls":5},"CPD0-1353",{"$nulls":3},"CXABZTLXNODUTD-UHFFFAOYSA-N","OC(=O)C(=O)CF",0.35,-0.92,{"v":0,"d":"0.00"},{"v":0.9999997088911977,"d":"1.00"},2,0,0,0.009,106.01,1,3,{"$nulls":7},{"v":2.5,"d":"2.50"},{"v":16.6,"d":"16.60"},{"$nulls":6},{"v":-2.76,"d":"-2.760"},{"v":-3.37,"d":"-3.370"},-3.389,0]
[568,106.00885,"C3H6O2S","S-Methylthioglycolate",null,8.05680307176185,null,null,"KEGG_Metacyc",null,null,"C03173",null,null,"S-METHYLTHIOGLYCOLATE","2444-37-3",8966,null,"HGTBAIVLETUVCG-UHFFFAOYSA-N","CSCC(O)=O",0.39,0.33,{"v":0,"d":"0.00"},{"v":0.9999748817666264,"d":"1.00"},2,0,0,0.009,106.01,1,2,{"$nulls":7},{"v":4.4,"d":"4.40"},{"$nulls":7},{"v":-0.77,"d":"-0.770"},{"v":-2.53,"d":"-2.530"},-3.106,0,null,"(Methylthio)acetic acid"]
[569,106.00885,"C3H6O2S","3-mercaptopropionate",null,8.89249945590556,null,null,"Metacyc",{"$nulls":5},"CPD-7673",{"$nulls":3},"DKIDEFUBRARXTE-UHFFFAOYSA-M","OC(=O)CCS",0.26,0.41,{"v":2.5118864315095717E-19,"d":"0.00"},{"v":1.0593111339705423,"d":"1.06"},2,0,0,0.019,106.01,2,2,null,-9.6,{"$nulls":5},{"v":4.6,"d":"4.60"},{"v":10.2,"d":"10.20"},{"$nulls":6},{"v":-0.53,"d":"-0.530"},{"v":-2.31,"d":"-2.310"},-3.055,0]
[570,106.02661,"C3H6O4","D-Glycerate",null,12.037870496308068,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Glycerolipid metabolism__Glyoxylate and dicarboxylate metabolism","map00260+C00258","C00258",null,"HMDB00139","GLYCERATE","473-81-4",4187,280,"RBNPOMFGQQGHHO-UWTATZPHSA-N","OC[C@@H](O)C(O)=O",-1.52,-1.86,{"v":1.079432823471422e-12,"d":"0.00"},{"v":1.0000293610850914,"d":"1.00"},2,0,0,0.028,106.03,3,4,null,-3,{"v":-4.1,"d":"-4.10"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":13.5,"d":"13.50"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":-3.59,"d":"-3.590"},{"v":-4.92,"d":"-4.920"},-5.044,0,null,"Glycerate_(R)-Glycerate_Glyceric acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[571,106.02661,"C3H6O4","L-Glycericacid",null,12.037870496308068,null,null,"HMDB",{"$nulls":4},"HMDB06372",{"$nulls":4},"RBNPOMFGQQGHHO-REOHCLBHSA-N","OC[C@H](O)C(O)=O",-1.52,-1.86,{"v":1.079432823471422e-12,"d":"0.00"},{"v":1.0000293610850914,"d":"1.00"},2,0,0,0.028,106.03,3,4,null,-3,{"v":-4.1,"d":"-4.10"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":13.5,"d":"13.50"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":-3.59,"d":"-3.590"},{"v":-4.92,"d":"-4.920"},-5.044,0]
[572,106.03132,"CH6N4S","Thiocarbohydrazide",null,11.052673238060574,null,null,"KEGG",null,null,"C11214",{"$nulls":3},"2231-57-4",null,null,"LJTFFORYSFGNCT-UHFFFAOYSA-N","NNC(=S)NN",-1.07,-1.81,{"v":1.2840284210672892E-5,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},0,0,0,0.038,106.03,4,2,null,4.1,{"v":2.4,"d":"2.40"},{"$nulls":4},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":-1.09,"d":"-1.090"},{"v":-1.07,"d":"-1.070"},-1.067,0,null,"1,3-Diamino-2-thiourea"]
[573,106.04187,"C7H6O","Benzaldehyde",null,5.789612168742336,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation","map00622+C00261","C00261",null,"HMDB06115","BENZALDEHYDE","100-52-7",3019,null,"HUMNYLRZRPPJDN-UHFFFAOYSA-N","O=Cc1ccccc1",1.69,1.69,{"v":7.943282347242788e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},106.04,0,1,null,-7.1,{"$nulls":13},{"v":1.69,"d":"1.690"},{"v":1.69,"d":"1.690"},1.686,0,null,"Benzoic aldehyde",{"$nulls":8},"Yeastcyc","Ecocyc"]
[574,106.04524,"C4H10OS","methionol",null,6.318970902833108,null,null,"Metacyc","methionine degradation III",{"$nulls":4},"CPD-7037",null,49019,null,"CZUGFKJYCPYHHV-UHFFFAOYSA-N","CSCCCO",0.3,0.49,{"v":3.9810717055191206E-12,"d":"0.00"},{"v":1.2589252533048668E-7,"d":"0.00"},3,0,0,0.009,106.05,1,1,null,-2.4,{"$nulls":5},{"v":15.9,"d":"15.90"},{"$nulls":7},{"v":0.49,"d":"0.490"},{"v":0.49,"d":"0.490"},{"v":0.49,"d":"0.490"},0]
[575,106.063,"C4H10O3","Diethylene glycol",null,7.616763613592319,null,null,"KEGG",null,null,"C14689",{"$nulls":3},"111-46-6",34700,null,"MTHSVFCYNBDYFN-UHFFFAOYSA-N","C(COCCO)O",-1.26,-1.26,{"v":3.661106603068435e-12,"d":"0.00"},{"v":1.8911783294250566E-6,"d":"0.00"},4,0,0,0.019,106.0629942,2,3,null,-2.745806466,-2.745806466,-4.154657434,{"$nulls":3},14.82012578,15.42244179,{"$nulls":6},-1.256,-1.256,-1.256,0,null,"2,2'-Oxydiethanol_1,5-Dihydroxy-3-oxapentane"]
[576,106.07825,"C8H10","p-Xylene",null,5.509309479741075,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C06756","C06756",null,null,"CPD-1422","106-42-3",10633,null,"URLKBWYHVLBVBO-UHFFFAOYSA-N","CC1=CC=C(C)C=C1",2.98,3,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},106.08,0,0,{"$nulls":15},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},0,null,"1,4-Dimethylbenzene_p-Methyltoluene",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[577,106.07825,"C8H10","Ethylbenzene",null,5.378036039808169,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation","map00642+C07111","C07111",null,null,"ETHYLBENZENE","100-41-4",4898,null,"YNQLUTRBYVCPMQ-UHFFFAOYSA-N","CCc1ccccc1",2.93,2.93,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},106.08,0,0,{"$nulls":15},{"v":2.93,"d":"2.930"},{"v":2.93,"d":"2.930"},2.931,0,null,"Phenylethane_Ethylbenzol_Ethylenzene",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[578,106.07825,"C8H10","m-Xylene",null,5.509309479741075,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C07208","C07208",null,null,"META-XYLENE","108-38-3",10590,null,"IVSZLXZYQVIEFR-UHFFFAOYSA-N","Cc1cccc(C)c1",3,3,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},106.08,0,0,{"$nulls":15},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},0,null,"1,3-Dimethylbenzene_1,3-Xylene",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[579,106.07825,"C8H10","o-Xylene",null,5.509309479741075,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C07212","C07212",null,null,"CPD-1421","95-47-6",10611,null,"CTQNGGLPUBDAKN-UHFFFAOYSA-N","Cc1ccccc1C",3,3,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},106.08,0,0,{"$nulls":15},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},0,null,"o-Dimethylbenzene_o-Methyltoluene",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[580,106.09063,"C4H11FN2","monofluoromethylputrescine",null,14.937499369772436,null,null,"Metacyc",{"$nulls":5},"CPD0-1239",{"$nulls":3},"MLGYPSMVMFEFLH-UHFFFAOYSA-P","NCC(CN)CF",-1.15,-7.23,{"v":1.2464607450685465,"d":"1.25"},{"v":0,"d":"0.00"},3,0,0,0.019,106.09,2,2,null,10.4,{"v":8.6,"d":"8.60"},{"$nulls":12},{"v":-6.99,"d":"-6.990"},{"v":-5.16,"d":"-5.160"},-2.736,0]
[581,107.03711,"C6H5NO","Nitrosobenzene",null,5.661484151366869,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","map00626+C06876","C06876",null,null,"NITROSOBENZENE","586-96-9",7597,null,"NLRKCXQQSUWLCH-UHFFFAOYSA-N","O=Nc1ccccc1",2.05,2.05,{"v":3.9810715470456561E-8,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},107.04,0,1,null,1.6,{"$nulls":13},{"v":2.05,"d":"2.050"},{"v":2.05,"d":"2.050"},2.051,0]
[582,107.03711,"C6H5NO","Pyridine-3-aldehyde",null,6.267440547965867,null,null,"KEGG_Metacyc",null,null,"C07327",null,null,"CPD-9060","500-22-1",null,null,"QJZUKDFHGGYHMC-UHFFFAOYSA-N","O=Cc1cccnc1",0.47,0.04,{"v":7.9432192520105561E-6,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},107.04,0,2,null,3.9,{"v":-9,"d":"-9.00"},{"$nulls":12},{"v":0.46,"d":"0.460"},{"v":0.47,"d":"0.470"},0.468,0,null,"3-Pyridinecarboxaldehyde_Nicotinaldehyde"]
[583,107.03711,"C6H5NO","2-pyridinecarboxaldehyde",null,5.992674659865013,null,null,"Metacyc",{"$nulls":5},"CPD0-2011",{"$nulls":3},"CSDSSGBPEUDDEE-UHFFFAOYSA-N","O=CC1=CC=CC=N1",1.17,0.85,{"v":3.162267660200002E-6,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},107.04,0,2,null,3.5,{"$nulls":13},{"v":1.14,"d":"1.140"},{"v":1.14,"d":"1.140"},1.143,0]
[584,107.03826,"C3H6FNO2","3-Fluoro-D-alanine",null,10.170344017885292,null,null,"KEGG",null,null,"C02638",{"$nulls":6},"UYTSRQMXRROFPU-UWTATZPHSA-N","N[C@H](CF)C(O)=O",-3.13,-3.14,{"v":0.1663375308165621,"d":"0.17"},{"v":0.99999990000001,"d":"1.00"},2,0,0,0.019,107.04,2,3,null,8.3,{"$nulls":5},{"v":2,"d":"2.00"},{"$nulls":7},{"v":-3.13,"d":"-3.130"},{"v":-3.18,"d":"-3.180"},-3.783,0]
[585,107.03826,"C3H6FNO2","alpha-Fluoro-beta-alanine",null,11.183963356340058,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","map00983+C16632","C16632",{"$nulls":3},"3821-81-6",null,null,"OJQNRNQELNLWHH-UHFFFAOYSA-N","C(C(C(=O)O)F)N",-3.13,-3.21,{"v":0.5019714280260885,"d":"0.50"},{"v":0.9999990687854297,"d":"1.00"},2,0,0,0.019,107.0382566,2,3,null,9.003424739,{"$nulls":5},2.969050167,{"$nulls":7},-3.129,-3.138,-3.397,0,null,"3-Amino-2-fluoropropionic acid",{"$nulls":6},"hsa","dme"]
[586,107.03826,"C3H6FNO2","&beta;-fluoro-L-alanine",null,10.170344017885292,null,null,"Metacyc",{"$nulls":5},"CPD0-1335",{"$nulls":4},"NC(CF)C(O)=O",-3.01,-3.14,{"v":0.1663375308165621,"d":"0.17"},{"v":0.99999990000001,"d":"1.00"},2,0,0,0.019,107.04,2,3,null,8.3,{"$nulls":5},{"v":2,"d":"2.00"},{"$nulls":7},{"v":-3.13,"d":"-3.130"},{"v":-3.18,"d":"-3.180"},-3.783,0]
[587,107.0735,"C7H9N","N-Methylaniline",null,6.329458410376571,null,null,"KEGG_Metacyc",null,null,"C02299",null,null,"N-METHYLANILINE","100-61-8",7312,null,"AFBPFSWMIHJQDM-UHFFFAOYSA-N","CNc1ccccc1",1.45,0.25,{"v":5.0116211602181977E-5,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.009,107.07,1,1,null,4.7,{"$nulls":13},{"v":1.39,"d":"1.390"},{"v":1.45,"d":"1.450"},1.446,0,null,"N-Methylbenzenamine"]
[588,107.0735,"C7H9N","Benzylamine",null,8.699343006376195,null,null,"KEGG_Metacyc",null,null,"C15562",null,null,"BENZYLAMINE","100-46-9",40538,null,"WGQKYBSKWIADBV-UHFFFAOYSA-N","NCc1ccccc1",1.1,-1.93,{"v":0.7597469266479578,"d":"0.76"},{"v":0,"d":"0.00"},1,1,0,0.009,107.07,1,1,null,9.5,{"$nulls":13},{"v":-1.89,"d":"-1.890"},{"v":-0.96,"d":"-0.960"},0.475,0,null,"Benzenemethanamine"]
[589,107.0735,"C7H9N","2-Aminotoluene",null,6.452670201387422,null,null,"KEGG",null,null,"C14403",{"$nulls":3},"95-53-4",null,null,"RNVCVTLRINQCPJ-UHFFFAOYSA-N","Cc1ccccc1N",1.66,0.66,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.009,107.07,1,1,{"$nulls":15},{"v":1.62,"d":"1.620"},{"v":1.66,"d":"1.660"},1.658,0,null,"o-Toluidine"]
[590,107.99781,"C3H5O2Cl","[FA (3:0)] 2-chloro-propanoic acid",null,8.07503473921501,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090027",{"$nulls":5},"GAWAYYRQGQZKCR-UHFFFAOYSA-N","CC(C(=O)O)Cl",0.88,0.54,{"v":0,"d":"0.00"},{"v":0.9999973843450046,"d":"1.00"},1,0,0,0.009,107.9978071,1,2,{"$nulls":7},3.417581596,{"$nulls":7},-1.188,-2.516,-2.643,0]
[591,107.99781,"C3H5O2Cl","[FA (3:0)] 2S-chloropropanoic acid",null,8.07503473921501,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090032",{"$nulls":5},"GAWAYYRQGQZKCR-REOHCLBHSA-N","CC(C(=O)O)Cl",0.88,0.54,{"v":0,"d":"0.00"},{"v":0.9999973843450046,"d":"1.00"},1,0,0,0.009,107.9978071,1,2,{"$nulls":7},3.417581596,{"$nulls":7},-1.188,-2.516,-2.643,0]
[592,107.99781,"C3H5O2Cl","[FA (3:0)] 2R-chloropropanoic acid",null,8.07503473921501,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090033",{"$nulls":5},"GAWAYYRQGQZKCR-UWTATZPHSA-N","CC(C(=O)O)Cl",0.88,0.54,{"v":0,"d":"0.00"},{"v":0.9999973843450046,"d":"1.00"},1,0,0,0.009,107.9978071,1,2,{"$nulls":7},3.417581596,{"$nulls":7},-1.188,-2.516,-2.643,0]
[593,107.99935,"CH4N2O2S","thiourea dioxide",null,12.060404342787287,null,null,"Metacyc",{"$nulls":5},"CPD0-1038",{"$nulls":3},"FYOWZTWVYZOZSI-UHFFFAOYSA-N","NC(=N)S(O)=O",-0.54,-0.54,{"v":0.9937299876585661,"d":"0.99"},{"v":0.9999999999999974,"d":"1.00"},1,0,0,0.028,108,3,4,null,11.2,{"$nulls":5},{"v":-5.6,"d":"-5.60"},{"$nulls":7},{"v":-0.54,"d":"-0.540"},{"v":-0.54,"d":"-0.540"},-0.538,0]
[594,108.02113,"C6H4O2","p-Benzoquinone",null,6.239397957020896,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","gamma-Hexachlorocyclohexane degradation__Riboflavin metabolism","map00361+C00472","C00472",null,"HMDB03364","P-BENZOQUINONE","106-51-4",8730,6905,"AZQWKYJCGOJGHM-UHFFFAOYSA-N","O=C1C=CC(=O)C=C1",1.02,1.02,{"v":1.9952623149688827E-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},108.02,0,2,null,-7.7,{"$nulls":13},{"v":1.02,"d":"1.020"},{"v":1.02,"d":"1.020"},1.024,0,null,"Quinone_Chinone_2,5-Cyclohexadiene-1,4-dione",{"$nulls":3},"pfa","lma","tcr","hsa","dme"]
[595,108.02113,"C6H4O2","1,2-Benzoquinone",null,6.113619840706258,null,null,"KEGG_Metacyc_HMDB",null,null,"C02351",null,"HMDB12133","CPD-385","583-63-1",484,null,"WOAHJDHKFWSLKE-UHFFFAOYSA-N","O=C1C=CC=CC1=O",1.33,1.33,{"v":1.995262314968883e-18,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},108.02,0,2,null,-8.7,{"$nulls":13},{"v":1.33,"d":"1.330"},{"v":1.33,"d":"1.330"},1.328,0,{"$nulls":8},"Humancyc"]
[596,108.0245,"C3H8O2S","3-mercapto-1,2-propanediol",null,8.666724621934776,null,null,"Metacyc",{"$nulls":5},"CPD0-1951",{"$nulls":3},"PJUIMOJAAPLTRJ-UHFFFAOYSA-N","OCC(O)CS",-1.02,-0.74,{"v":1.889882955798609e-12,"d":"0.00"},{"v":0.11181987672649887,"d":"0.11"},2,0,0,0.028,108.02,3,2,null,-2.9,{"v":-3.2,"d":"-3.20"},{"v":-9.7,"d":"-9.70"},{"$nulls":3},{"v":9.9,"d":"9.90"},{"v":14.4,"d":"14.40"},{"v":15.9,"d":"15.90"},{"$nulls":5},{"v":-0.74,"d":"-0.740"},{"v":-0.75,"d":"-0.750"},-0.789,0]
[597,108.05752,"C7H8O","Benzyl alcohol",null,6.435544546120483,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation","map00622+C00556","C00556",null,"HMDB03119","BENZYL-ALCOHOL","100-51-6",3053,null,"WVDDGKGOMKODPV-UHFFFAOYSA-N","OCc1ccccc1",1.21,1.21,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":9.9999900000099985E-7,"d":"0.00"},1,1,0,0.009,108.06,1,1,null,-2.8,{"$nulls":5},{"v":15,"d":"15.00"},{"$nulls":7},{"v":1.21,"d":"1.210"},{"v":1.21,"d":"1.210"},1.206,0,null,"alpha-Hydroxytoluene_Benzenemethanol_Phenylmethanol_Phenylcarbinol_Hydroxymethylbenzene",{"$nulls":8},"Yeastcyc"]
[598,108.05752,"C7H8O","4-Cresol",null,6.216806421459285,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation__Trinitrotoluene degradation","map00622+C01468","C01468",null,"HMDB01858","CPD-108","106-44-5",1816,4236,"IWDCLRJOBJJRNH-UHFFFAOYSA-N","CC1=CC=C(O)C=C1",2.18,2.18,{"v":3.981071705534954e-15,"d":"0.00"},{"v":0.038286503882254706,"d":"0.04"},0,1,0,0.009,108.06,1,1,null,-5.4,{"$nulls":5},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":2.18,"d":"2.180"},{"v":2.18,"d":"2.180"},2.165,0,null,"p-Cresol_4-Hydroxytoluene_4-Methylphenol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[599,108.05752,"C7H8O","o-Cresol",null,6.2168064214592835,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation","map00622+C01542","C01542",null,"HMDB02055","CPD-109","95-48-7",10609,null,"QWVGKYWNOKOFNN-UHFFFAOYSA-N","CC1=CC=CC=C1O",2.18,2.18,{"v":3.1622776601683696E-15,"d":"0.00"},{"v":0.038286503882254706,"d":"0.04"},0,1,0,0.009,108.06,1,1,null,-5.5,{"$nulls":5},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":2.18,"d":"2.180"},{"v":2.18,"d":"2.180"},2.165,0,null,"2-Hydroxytoluene_o-Methylphenol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[600,108.05752,"C7H8O","3-Cresol",null,6.208520254049912,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation","map00622+C01467","C01467",null,"HMDB02048","CPD-112","108-39-4",1476,null,"RLSSMJSEOOYNOY-UHFFFAOYSA-N","CC1=CC(O)=CC=C1",2.18,2.18,{"v":3.1622776601683696E-15,"d":"0.00"},{"v":0.07358755611757359,"d":"0.07"},0,1,0,0.009,108.06,1,1,null,-5.5,{"$nulls":5},{"v":10.1,"d":"10.10"},{"$nulls":7},{"v":2.18,"d":"2.180"},{"v":2.18,"d":"2.180"},2.153,0,null,"m-Cresol_3-Hydroxytoluene"]
[601,108.05752,"C7H8O","Anisole",null,5.743230280604742,null,null,"KEGG_Metacyc",null,null,"C01403",null,null,"CPD-395","100-66-3",2736,null,"RDOXTESZEPMUJZ-UHFFFAOYSA-N","COc1ccccc1",1.82,1.82,{"v":1.5848931924610857E-14,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},108.06,0,1,null,-4.8,{"$nulls":13},{"v":1.82,"d":"1.820"},{"v":1.82,"d":"1.820"},1.816,0,null,"Methoxybenzene_Methyl phenyl ether_Phenol methyl ether"]
[602,108.06875,"C6H8N2","Phenylhydrazine",{"v":4.88,"d":"4.88000"},6.964035633283505,null,null,"KEGG_Metacyc",null,null,"C02304",null,null,"PHENYLHYDRAZINE","100-63-0",8099,null,"HKOOXMFOFWEVGF-UHFFFAOYSA-N","NNc1ccccc1",1.36,-0.47,{"v":1.994864287215303E-4,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.019,108.07,2,2,null,5.3,{"$nulls":13},{"v":1.13,"d":"1.130"},{"v":1.36,"d":"1.360"},1.365,0,null,"Hydrazinobenzene_Phenyldiazane"]
[603,108.06875,"C6H8N2","Phenylenediamine",null,7.871080458891611,null,null,"KEGG_Metacyc",null,null,"C02454",null,null,"CPD-10835","25265-76-3",8092,null,"WZCQRUWWHSTZEM-UHFFFAOYSA-N","NC1=CC=C(N)C=C1",0.48,-1.98,{"v":3.153309182260213E-3,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.019,108.07,2,2,null,6.5,{"v":3,"d":"3.00"},{"$nulls":12},{"v":-0.67,"d":"-0.670"},{"v":0.27,"d":"0.270"},0.314,0,null,"m-Phenylenediamine_Diaminobenzene_m-Diaminobenzene_Benzenediamine_1,3-Benzenediamine"]
[604,108.06875,"C6H8N2","1,2-Diaminobenzene",null,7.862258221571105,null,null,"KEGG_Metacyc",null,null,"C14402",null,null,"CPD-9107","95-54-5",34043,null,"GEYOCULIXLDCMW-UHFFFAOYSA-N","NC1=CC=CC=C1N",0.48,-0.91,{"v":5.0120192673871657E-5,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.019,108.07,2,2,null,4.7,{"v":0.6,"d":"0.60"},{"$nulls":12},{"v":0.25,"d":"0.250"},{"v":0.31,"d":"0.310"},0.315,0,null,"o-Phenylenediamine_2-Phenylene diamine"]
[605,109.01975,"C2H7NO2S","Hypotaurine",null,11.22424190526445,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Taurine and hypotaurine metabolism","map00430+C00519","C00519",null,"HMDB00965","HYPOTAURINE","300-84-5",5839,281,"VVIUBCNYACGLLV-UHFFFAOYSA-N","NCCS(O)=O",-2.27,-2.27,{"v":0.7992399910868981,"d":"0.80"},{"v":0.9999999996018928,"d":"1.00"},2,0,0,0.018,109.02,2,3,null,9.6,{"$nulls":5},{"v":-0.4,"d":"-0.40"},{"$nulls":7},{"v":-2.27,"d":"-2.270"},{"v":-2.27,"d":"-2.270"},-2.351,0,null,"2-Aminoethanesulfinic acid","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[606,109.02896,"C6H5O2","Benzosemiquinone",null,6.160335968911571,null,null,"KEGG_Metacyc",null,null,"C02389",null,null,"BENZOSEMIQUINONE",{"$nulls":3},"XLHUBROMZOAQMV-UHFFFAOYSA-N","Oc1ccc([O-])cc1",1.37,1.37,{"v":2.5178508235883294E-15,"d":"0.00"},{"v":1.168843123483848,"d":"1.17"},0,1,0,0.009,109.03,1,2,null,-5.9,{"v":-5.9,"d":"-5.90"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":9.7,"d":"9.70"},{"v":11.6,"d":"11.60"},{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.36,"d":"1.360"},1.283,0,null,"p-Benzosemiquinone"]
[607,109.02896,"C6H5O2","o-Benzosemiquinone",null,6.131373487612124,null,null,"KEGG",null,null,"C05060",{"$nulls":6},"KQFIBEWFMDGKRQ-UHFFFAOYSA-N","Oc1ccccc1[O-]",1.37,1.37,{"v":1.0023744672545423E-15,"d":"0.00"},{"v":1.33401903962124,"d":"1.33"},0,1,0,0.009,109.03,1,2,null,-6.3,{"v":-6.3,"d":"-6.30"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":9.3,"d":"9.30"},{"v":12.8,"d":"12.80"},{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.36,"d":"1.360"},1.205,0]
[609,109.05276,"C6H7NO","2-Aminophenol",null,7.4448297553563485,"Central","Amino Acid Metabolism","KEGG_Metacyc","Tryptophan metabolism__Naphthalene and anthracene degradation","map00380+C01987","C01987",null,null,"2-AMINOPHENOL","95-55-6",1023,null,"CDAWCLOXVUBKRW-UHFFFAOYSA-N","Nc1ccccc1O",0.84,-0.19,{"v":3.1621776634305573E-5,"d":"0.00"},{"v":0.047726721034203834,"d":"0.05"},0,1,0,0.018,109.05,2,2,null,4.5,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":0.8,"d":"0.800"},{"v":0.84,"d":"0.840"},0.822,0,null,"2-Hydroxyaniline_2-Aminobenzenol_o-Aminophenol","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[608,109.05276,"C6H7NO","4-Hydroxyaniline",null,7.449784340108792,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","gamma-Hexachlorocyclohexane degradation__2,4-Dichlorobenzoate degradation","map00361+C02372","C02372",null,"HMDB01169","CPD-259","123-30-8",1856,6051,"PLIKAWJENQZMHA-UHFFFAOYSA-N","Nc1ccc(O)cc1",0.84,-0.92,{"v":2.5112556326196327E-4,"d":"0.00"},{"v":0.038286503882254706,"d":"0.04"},0,1,0,0.018,109.05,2,2,null,5.4,{"v":-6.3,"d":"-6.30"},{"$nulls":4},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":0.58,"d":"0.580"},{"v":0.84,"d":"0.840"},0.823,0,null,"4-Aminophenol_p-Aminophenol_4-Aminobenzenol",{"$nulls":6},"Humancyc"]
[610,109.05276,"C6H7NO","N-Hydroxyarylamine",null,6.839600356369905,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","map00626+C02720","C02720",null,null,"HYDROXYAMINOBENZENE","100-65-2",7299,null,"CKRZKMFTZCFYGB-UHFFFAOYSA-N","ONc1ccccc1",1.48,1.48,{"v":1.5846420635749948E-4,"d":"0.00"},{"v":1.7943266037684388E-6,"d":"0.00"},1,1,0,0.018,109.05,2,2,null,5.2,{"v":-2.7,"d":"-2.70"},{"$nulls":4},{"v":15,"d":"15.00"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":1.48,"d":"1.480"},{"v":1.48,"d":"1.480"},1.482,0,null,"Hydroxylaminobenzene_(Hydroxyamino)benzene"]
[611,109.05276,"C6H7NO","m-Aminophenol",null,7.422291927590884,null,null,"KEGG",null,null,"C05058",{"$nulls":3},"591-27-5",10585,null,"CWLKGDAVCFYWJK-UHFFFAOYSA-N","Nc1cccc(O)c1",0.84,0.22,{"v":9.9999000019999911E-6,"d":"0.00"},{"v":0.1368068886032098,"d":"0.14"},0,1,0,0.018,109.05,2,2,null,4,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":9.8,"d":"9.80"},{"$nulls":7},{"v":0.83,"d":"0.830"},{"v":0.84,"d":"0.840"},{"v":0.78,"d":"0.780"},0,null,"3-Aminophenol_3-Hydroxyaniline"]
[612,109.05276,"C6H7NO","&alpha;-picoline N-oxide",null,8.47848872264082,null,null,"Metacyc",{"$nulls":5},"CPD0-2012",{"$nulls":4},"CC1=CC=CC=[N+]1[O-]",-0.33,0.21,{"v":1.0000000316227755,"d":"1.00"},{"v":1,"d":"1.00"},0,1,0,{"v":0,"d":"0.000"},109.05,0,1,1,1.5,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.213,0]
[613,109.05276,"C6H7NO","3-picoline N-oxide",null,8.630334126618953,null,null,"Metacyc",{"$nulls":5},"CPD0-2084",{"$nulls":3},"DMGGLIWGZFZLIY-UHFFFAOYSA-N","CC1=CC=C[N+]([O-])=C1",-0.34,0.01,{"v":1.0000000199526227,"d":"1.00"},{"v":1,"d":"1.00"},0,1,0,{"v":0,"d":"0.000"},109.05,0,1,1,1.3,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":0.01,"d":"0.010"},{"v":0.01,"d":"0.010"},0.009,0]
[614,109.05276,"C6H7NO","4-picoline N-oxide",null,8.630334162386891,null,null,"Metacyc",{"$nulls":5},"CPD0-2085",{"$nulls":3},"IWYYIZOHWPCALJ-UHFFFAOYSA-N","CC1=CC=[N+]([O-])C=C1",-0.34,0.01,{"v":1.0000000316227755,"d":"1.00"},{"v":1,"d":"1.00"},0,1,0,{"v":0,"d":"0.000"},109.05,0,1,1,1.5,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":0.01,"d":"0.010"},{"v":0.01,"d":"0.010"},0.009,0]
[615,109.064,"C5H7N3","Brunfelsamidine",null,8.776235882458929,null,null,"KEGG",null,null,"C10133",{"$nulls":3},"97744-98-4",null,null,"XVEVWOAHSYZRQE-UHFFFAOYSA-N","NC(N)=C1C=CN=C1",-1.04,-4.68,{"v":0.012439044788392957,"d":"0.01"},{"v":0,"d":"0.00"},0,0,0,0.018,109.06,2,3,null,7.1,{"v":3.8,"d":"3.80"},{"v":-3.5,"d":"-3.50"},{"$nulls":11},{"v":-2.63,"d":"-2.630"},{"v":-1.21,"d":"-1.210"},-1.047,0]
[616,109.064,"C5H7N3","Dap",null,8.896036198166428,null,null,"Metacyc",{"$nulls":5},"DAP",{"$nulls":3},"VHNQIURBCCNWDN-UHFFFAOYSA-O","NC1=CC=CC(N)=N1",0.57,-1.71,{"v":0.3338605754168776,"d":"0.33"},{"v":0,"d":"0.00"},0,1,0,0.018,109.06,2,3,null,8.7,{"$nulls":13},{"v":-1.68,"d":"-1.680"},{"v":-0.97,"d":"-0.970"},0.105,0]
[617,109.08915,"C7H11N","Cyclohexyl isocyanide",null,8.758657564979561,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C11520","C11520",null,null,"CYCLOHEXYL-ISOCYANIDE","931-53-3",4016,null,"XYZMOVWWVXBHDP-UHFFFAOYSA-N","[C-]#[N+]C1CCCCC1",-0.16,-0.16,{"v":1,"d":"1.00"},{"v":1.0000000630957304,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},109.09,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":16.2,"d":"16.20"},{"$nulls":7},{"v":-0.16,"d":"-0.160"},{"v":-0.16,"d":"-0.160"},-0.159,0]
[618,109.9003,"Cl2Ca","Calcium chloride anhydrous",null,7.472812481272971,null,null,"KEGG_Metacyc",null,null,"C08130",null,null,"CPD0-1589","10043-52-4",3312,null,"UXVMQQNJUSDDNG-UHFFFAOYSA-L","[Cl-].[Cl-].[Ca++]",0.61,0.83,{"v":1,"d":"1.00"},{"v":2,"d":"2.00"},0,0,0,{"v":0,"d":"0.000"},109.9,0,0,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":-7,"d":"-7.00"},{"$nulls":7},{"v":0.83,"d":"0.830"},{"v":0.83,"d":"0.830"},0.833,0]
[619,109.96347,"C2H6Se","Dimethyl selenide",null,6.409187327436258,null,null,"KEGG_Metacyc",null,null,"C02535",null,null,"CPD-12005","593-79-3",null,null,"RVIXKDRPFPUUOO-UHFFFAOYSA-N","C[Se]C",0.63,0.63,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},109.96,0,0,{"$nulls":15},{"v":0.63,"d":"0.630"},{"v":0.63,"d":"0.630"},0.633,0]
[620,109.96901,"C3H4Cl2","trans-1,3-Dichloropropene",null,5.719300851134909,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","3-Chloroacrylic acid degradation","map00641+C06609","C06609",null,"HMDB13592","CPD-9112","10061-02-6",18624,null,"UOORRWUZONOOLO-OWOJBTEDSA-N","ClCC=CCl",1.88,1.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},109.97,0,0,{"$nulls":15},{"v":1.88,"d":"1.880"},{"v":1.88,"d":"1.880"},1.884,0,null,"trans-3-Chloroallyl chloride",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[621,109.96901,"C3H4Cl2","cis-1,3-Dichloropropene",null,5.719300851134909,null,"Xenobiotics Biodegradation and Metabolism","KEGG_HMDB","3-Chloroacrylic acid degradation","map00641+C06610","C06610",null,"HMDB13592",null,"10061-01-5",18809,null,"UOORRWUZONOOLO-UPHRSURJSA-N","ClCC=CCl",1.88,1.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},109.97,0,0,{"$nulls":15},{"v":1.88,"d":"1.880"},{"v":1.88,"d":"1.880"},1.884,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[622,109.9769,"CH3O4P","phosphonoformaldehyde",null,11.147378624697275,null,null,"KEGG_Metacyc",null,null,"C17943",null,null,"CPD-11736",{"$nulls":3},"DEBRGDVXKPMWQZ-UHFFFAOYSA-N","OP(O)(=O)C=O",-1.83,-3.57,{"v":1.5848931924611109E-18,"d":"0.00"},{"v":1.9990009926914256,"d":"2.00"},1,0,0,0.018,109.98,2,4,null,-8.8,{"$nulls":5},{"v":0.8,"d":"0.80"},{"v":6,"d":"6.00"},{"$nulls":6},{"v":-3.83,"d":"-3.830"},{"v":-5.05,"d":"-5.050"},-5.936,0]
[623,110.00376,"C2H6O3S","ethanesulfonate",null,8.202042325552519,null,null,"Metacyc",{"$nulls":5},"CPD-10434",{"$nulls":3},"CCIVGXIOQKPBKL-UHFFFAOYSA-M","CCS(O)(=O)=O",-0.74,-2.83,{"v":0,"d":"0.00"},{"v":0.9999999999498813,"d":"1.00"},1,0,0,0.009,110,1,3,{"$nulls":7},{"v":-1.3,"d":"-1.30"},{"$nulls":7},{"v":-2.83,"d":"-2.830"},{"v":-2.83,"d":"-2.830"},-2.828,0]
[624,110.00376,"C2H6O3S","methylmethanesulfonate",null,6.749525581672373,null,null,"Metacyc",{"$nulls":5},"CPD-7038",null,25255,null,"MBABOKRGFJTBAE-UHFFFAOYSA-N","COS(C)(=O)=O",-0.48,-0.58,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},110,0,2,{"$nulls":15},{"v":-0.58,"d":"-0.580"},{"v":-0.58,"d":"-0.580"},-0.582,0]
[625,110.01328,"C2H7O3P","ethylphosphonate",null,9.320219140715091,null,null,"Metacyc",{"$nulls":5},"CPD0-1075",{"$nulls":3},"GATNOFPXSDHULC-UHFFFAOYSA-N","CCP(O)(O)=O",-1.08,-2.43,{"v":0,"d":"0.00"},{"v":1.8336624060877074,"d":"1.83"},1,0,0,0.018,110.01,2,3,{"$nulls":7},{"v":1.8,"d":"1.80"},{"v":8.3,"d":"8.30"},{"$nulls":6},{"v":-3.12,"d":"-3.120"},{"v":-3.19,"d":"-3.190"},-3.908,0]
[626,110.01346,"C3H7ClO2","3-choro-1,2-propanediol",null,7.668195070037022,null,null,"Metacyc",{"$nulls":5},"CPD0-1953",{"$nulls":4},"OCC(O)CCl",-0.53,-0.48,{"v":1.3981071705523385E-12,"d":"0.00"},{"v":2.5369421953655116E-5,"d":"0.00"},2,0,0,0.018,110.01,2,2,null,-3,{"v":-3.4,"d":"-3.40"},{"$nulls":4},{"v":13.6,"d":"13.60"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":-0.48,"d":"-0.480"},{"v":-0.48,"d":"-0.480"},-0.484,0]
[627,110.01902,"C6H6S","thiophenol",null,6.4868539198685635,null,null,"Metacyc",{"$nulls":5},"CPD-8132",{"$nulls":3},"RMVRSNDYEFQCLF-UHFFFAOYSA-M","SC1=CC=CC=C1",2.13,2.07,{"v":0,"d":"0.00"},{"v":0.9960347143808478,"d":"1.00"},0,1,0,0.009,110.02,1,0,{"$nulls":7},{"v":6.6,"d":"6.60"},{"$nulls":7},{"v":2.04,"d":"2.040"},{"v":1.32,"d":"1.320"},0.686,0]
[628,110.03678,"C6H6O2","p-Benzenediol",null,7.121340039838689,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tyrosine metabolism__gamma-Hexachlorocyclohexane degradation__Bisphenol A degradation__2,4-Dichlorobenzoate degradation__Riboflavin metabolism","map00350+C00530","C00530",null,"HMDB02434","HYDROQUINONE","123-31-9",5793,6681,"QIGBRXMKCJKVMJ-UHFFFAOYSA-N","Oc1ccc(O)cc1",1.37,1.37,{"v":2.5178508235883294E-15,"d":"0.00"},{"v":0.16884312348384786,"d":"0.17"},0,1,0,0.018,110.04,2,2,null,-5.9,{"v":-5.9,"d":"-5.90"},{"$nulls":4},{"v":9.7,"d":"9.70"},{"v":11.6,"d":"11.60"},{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.36,"d":"1.360"},1.283,0,null,"Hydroquinone_1,4-Benzenediol_1,4-Dihydroxybenzene_Benzene-1,4-diol_Quinol_4-Hydroxyphenol","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[629,110.03678,"C6H6O2","Catechol",null,7.082975564061178,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Benzoate degradation via hydroxylation__Fluorobenzoate degradation__Naphthalene and anthracene degradation__Fluorene degradation__Carbazole degradation__Benzoate degradation via CoA ligation","map00362+C00090","C00090",null,"HMDB00957","CATECHOL","120-80-9",3467,282,"YCIMNLLNPGFGHC-UHFFFAOYSA-N","Oc1ccccc1O",1.37,1.37,{"v":1.0023744672545423E-15,"d":"0.00"},{"v":0.3340190396212398,"d":"0.33"},0,1,0,0.018,110.04,2,2,null,-6.3,{"v":-6.3,"d":"-6.30"},{"$nulls":4},{"v":9.3,"d":"9.30"},{"v":12.8,"d":"12.80"},{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.36,"d":"1.360"},1.205,0,null,"1,2-Benzenediol_o-Benzenediol_1,2-Dihydroxybenzene_Brenzcatechin_Pyrocatechol",null,"TBR",null,"pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme"]
[630,110.03678,"C6H6O2","Resorcinol",null,7.068986650785572,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation","map00361+C01751","C01751",null,null,"CPD-623","108-46-3",8812,null,"GHMLBKRAJCXXBS-UHFFFAOYSA-N","Oc1cccc(O)c1",1.37,1.37,{"v":1.999999999999998e-15,"d":"0.00"},{"v":0.5672126238613024,"d":"0.57"},0,1,0,0.018,110.04,2,2,null,-6,-6,{"$nulls":4},8.9,11,{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.35,"d":"1.350"},1.021,0,null,"Resorcin_1,3-Benzenediol_1,3-Dihydroxybenzene_m-Hydroquinone"]
[631,110.03678,"C6H6O2","[FA (6:2/2:0)] 2,4-hexadienedial",null,5.990363546994355,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000011",{"$nulls":5},"NDCAAPXLWRAESY-ZPUQHVIOSA-N","C(=C/C=O)\\C=C\\C=O",0.17,0.17,{"v":7.678568415579839e-14,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},110.0367794,0,2,null,-4.116675246,{"v":-6.462222694,"d":"-6.46"},{"$nulls":12},0.169,0.169,0.169,0]
[632,110.03678,"C6H6O2","5-Methyl-2-furaldehyde",null,6.070211404674843,null,null,"KEGG",null,null,"C11115",{"$nulls":3},"620-02-0",null,null,"OUDFNZMQXZILJD-UHFFFAOYSA-N","Cc1ccc(C=O)o1",0.95,0.95,{"v":1.99526629604019e-13,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},110.04,0,1,null,-3.7,{"v":-9.4,"d":"-9.40"},{"$nulls":12},{"v":0.95,"d":"0.950"},{"v":0.95,"d":"0.950"},0.946,0,null,"5-Methyl-2-furfural"]
[633,110.04801,"C5H6N2O","Imidazole-4-acetaldehyde",null,7.176975933425774,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Histidine metabolism","map00340+C05130","C05130",null,"HMDB03905","IMIDAZOLE_ACETALDEHYDE","645-14-7",5874,null,"MQSRGWNVEZRLDK-UHFFFAOYSA-N","O=CCC1=CN=CN1",-0.75,-1.34,{"v":4.9868787366880215E-3,"d":"0.00"},{"v":1.9998761570396947E-4,"d":"0.00"},2,1,0,0.009,110.05,1,2,null,6.7,{"v":-7.3,"d":"-7.30"},{"$nulls":4},{"v":12.7,"d":"12.70"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-1.27,"d":"-1.270"},{"v":-0.8,"d":"-0.800"},-0.748,0,null,"Imidazole acetaldehyde","Central","TBR",null,null,"lma","tcr","hsa","dme"]
[634,110.04801,"C5H6N2O","N-Acetylimidazole",null,7.130296197041041,null,null,"KEGG_Metacyc",null,null,"C02560",null,null,"CPD-434","2466-76-4",7204,null,"VIHYIVKEECZGOU-UHFFFAOYSA-N","CC(=O)n1ccnc1",-0.83,-0.89,{"v":7.9432761376743892E-7,"d":"0.00"},{"v":1.584893192435992e-11,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},110.05,0,2,null,2.9,{"v":-5,"d":"-5.00"},{"$nulls":4},{"v":19.8,"d":"19.80"},{"$nulls":7},{"v":-0.83,"d":"-0.830"},{"v":-0.83,"d":"-0.830"},-0.825,0]
[635,110.07316,"C7H10O","[FA (7:2)] 2,4-heptadienal",null,5.445074640475007,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000024",{"$nulls":5},"SATICYYAWWYRAM-VNKDHWASSA-N","CC/C=C/C=C/C=O",1.73,1.73,{"v":7.316544493830854e-14,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},110.0731649,0,1,null,-4.135693982,{"$nulls":13},1.733,1.733,1.733,0]
[636,110.07316,"C7H10O","[FA (7:2)] 4,6-heptadienal",null,5.387165219321657,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000025",{"$nulls":5},"LRXHBCFIMDSOLD-ONEGZZNKSA-N","C=C/C=C/CCC=O",1.43,1.43,{"v":1.1187952787337903E-16,"d":"0.00"},{"v":2.542758293975028E-7,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},110.0731649,0,1,null,-6.951249375,{"$nulls":5},15.59469481,{"$nulls":7},1.431,1.431,1.431,0]
[637,110.99901,"CH5NO3S","aminomethanesulfonate",null,10.092781617551974,null,null,"Metacyc",{"$nulls":5},"CPD-10559",{"$nulls":3},"OBESRABRARNZJB-UHFFFAOYSA-M","NCS(O)(=O)=O",-2.35,-2.89,{"v":0.02450336755033601,"d":"0.02"},{"v":0.9999999999998005,"d":"1.00"},1,0,0,0.018,111,2,4,null,7.4,{"$nulls":5},{"v":-3.7,"d":"-3.70"},{"$nulls":7},{"v":-2.9,"d":"-2.900"},{"v":-3.17,"d":"-3.170"},-3.913,0]
[638,111.00853,"CH6NO3P","AMPA",null,12.260214636911002,null,null,"KEGG_Metacyc",null,null,"C11033",null,null,"CPD0-1074","1066-51-9",2358,null,"MGRVRXRGTBOSHW-UHFFFAOYSA-N","NCP(O)(O)=O",-2.75,-2.75,{"v":0.8881842302218831,"d":"0.89"},{"v":1.9900990092700328,"d":"1.99"},1,0,0,0.027,111.01,3,4,null,9.9,{"$nulls":5},{"v":-0.2,"d":"-0.20"},{"v":7,"d":"7.00"},{"$nulls":6},{"v":-2.7,"d":"-2.700"},{"v":-2.2,"d":"-2.200"},-2.143,0,null,"1-Aminomethylphosphonic acid"]
[639,111.03203,"C5H5NO2","Pyrrole-2-carboxylate",null,9.09934417002916,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","map00330+C05942","C05942",null,"HMDB04230","PYRROLE-2-CARBOXYLATE","634-97-9",8684,3787,"WRHZVMBBRYBTKZ-UHFFFAOYSA-N","OC(=O)C1=CC=CN1",0.63,0.38,{"v":0,"d":"0.00"},{"v":0.9999960252537168,"d":"1.00"},1,1,0,0.018,111.03,2,2,{"$nulls":7},{"v":3.6,"d":"3.60"},{"v":17.2,"d":"17.20"},{"$nulls":6},{"v":-1.25,"d":"-1.250"},{"v":-2.71,"d":"-2.710"},-2.893,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[640,111.03203,"C5H5NO2","2,5-Dihydroxypyridine",null,8.243783228042659,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","map00760+C01059","C01059",null,null,"2-5-DIHYDROXYPYRIDINE","5154-01-08",937,null,"CHGPEDOMXOLANF-UHFFFAOYSA-N","OC1=CNC(=O)C=C1",-0.38,-0.38,{"v":1.9999999999998001E-13,"d":"0.00"},{"v":0.012632221683163924,"d":"0.01"},0,1,0,0.018,111.03,2,2,null,-4,{"v":-4,"d":"-4.00"},{"$nulls":4},{"v":10.9,"d":"10.90"},{"v":12.7,"d":"12.70"},{"$nulls":6},{"v":-0.38,"d":"-0.380"},{"v":-0.38,"d":"-0.380"},-0.387,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[641,111.03203,"C5H5NO2","2,6-Dihydroxypyridine",null,7.895941983618458,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","map00760+C03056","C03056",null,null,"CPD-123","626-06-2",953,null,"WLFXSECCHULRRO-UHFFFAOYSA-N","OC1=CC=CC(=O)N1",0.15,0.15,{"v":8.069174888422175e-15,"d":"0.00"},{"v":1,"d":"1.00"},0,1,0,0.018,111.03,2,2,null,-5.1,{"v":-6.9,"d":"-6.90"},{"$nulls":4},{"v":8.2,"d":"8.20"},{"v":9.8,"d":"9.80"},{"$nulls":6},{"v":0.15,"d":"0.150"},{"v":0.09,"d":"0.090"},-0.762,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[642,111.03203,"C5H5NO2","3,4-Dihydroxypyridine",null,10.888114056795018,null,null,"KEGG_Metacyc","mimosine biosynthesis",null,"C02932",null,null,"DIHYDROXYPIRIDIN-CPD","10182-48-6",1389,null,"ZCUUVWCJGRQCMZ-UHFFFAOYSA-N","OC1=CNC=CC1=O",0.03,0.01,{"v":7.9432760552755154E-7,"d":"0.00"},{"v":0.941149993068046,"d":"0.94"},0,1,0,0.018,111.03,2,3,null,2.9,{"v":-5.9,"d":"-5.90"},{"v":-6.3,"d":"-6.30"},{"$nulls":3},{"v":7.8,"d":"7.80"},{"v":12.3,"d":"12.30"},{"$nulls":6},{"v":-4.26,"d":"-4.260"},{"v":-4.26,"d":"-4.260"},-4.255,0]
[643,111.03203,"C5H5NO2","3-hydroxy-4h-pyrid-4-one",null,10.888114056795018,null,null,"KEGG_Metacyc",null,null,"C03927",null,null,"3-HYDROXY-4H-PYRID-4-ONE",null,28630,null,null,"OC1=CNC=CC1=O",0.68,0.01,{"v":7.9432760552755154E-7,"d":"0.00"},{"v":0.941149993068046,"d":"0.94"},0,1,0,0.018,111.03,2,3,null,2.9,{"v":-5.9,"d":"-5.90"},{"v":-6.3,"d":"-6.30"},{"$nulls":3},{"v":7.8,"d":"7.80"},{"v":12.3,"d":"12.30"},{"$nulls":6},{"v":-4.26,"d":"-4.260"},{"v":-4.26,"d":"-4.260"},-4.255,0,null,"3-Hydroxypyridin-4(1H)-one_3-Hydroxy-4(1H)-pyridinone"]
[644,111.03203,"C5H5NO2","N-methylmaleimide",null,6.910985742154436,null,null,"Metacyc",{"$nulls":5},"CPD-28",{"$nulls":3},"SEEYREPSKCQBBF-UHFFFAOYSA-N","CN1C(=O)C=CC1=O",-0.41,-0.41,{"v":3.16227766016828e-14,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},111.03,0,2,null,-4.5,{"$nulls":13},{"v":-0.41,"d":"-0.410"},{"v":-0.41,"d":"-0.410"},-0.412,0]
[645,111.03203,"C5H5NO2","hydroxypyridine N-oxide",null,10.420328672360057,null,null,"Metacyc",{"$nulls":5},"HYDROXYPYRIDINE-N-OXIDE",{"$nulls":3},"UUOCOSWXLKRDRD-UHFFFAOYSA-N","OC1=CC=C[N+]([O-])=C1",-1.1,-0.81,{"v":1.0000000031622795,"d":"1.00"},{"v":1.9090909090909092,"d":"1.91"},0,1,0,0.009,111.03,1,2,1,0.5,{"v":-5.7,"d":"-5.70"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":8,"d":"8.00"},{"$nulls":7},{"v":-0.81,"d":"-0.810"},{"v":-0.9,"d":"-0.900"},-1.737,0]
[646,111.04326,"C4H5N3O","Cytosine",{"v":10.24,"d":"10.24000"},8.761022757432231,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","map00240+C00380","C00380",null,"HMDB00630","CYTOSINE","71-30-7",4072,283,"OPTASPLRGRRNAP-UHFFFAOYSA-N","NC1=CC=NC(=O)N1",-1.15,-1.63,{"v":6.3294862570876431E-6,"d":"0.00"},{"v":0.1368068886032098,"d":"0.14"},0,1,0,0.018,111.04,2,3,null,3.8,{"v":1.3,"d":"1.30"},{"$nulls":4},{"v":9.8,"d":"9.80"},{"$nulls":7},{"v":-1.16,"d":"-1.160"},{"v":-1.15,"d":"-1.150"},-1.201,0,null,null,"Central","TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[647,111.04843,"C6H6FN","2-Fluoroaniline",null,6.624838122874754,null,null,"KEGG",null,null,"C11010",{"$nulls":3},"348-54-9",1095,null,"FTZQXOJYPFINKJ-UHFFFAOYSA-N","Nc1ccccc1F",1.29,1.25,{"v":2.5118858005523962E-7,"d":"0.00"},{"v":5.011872336021526e-11,"d":"0.00"},0,1,0,0.009,111.05,1,1,null,2.4,{"$nulls":5},{"v":19.3,"d":"19.30"},{"$nulls":7},{"v":1.29,"d":"1.290"},{"v":1.29,"d":"1.290"},1.287,0]
[648,111.04843,"C6H6FN","3-Fluoroaniline",null,6.624840839499365,null,null,"KEGG",null,null,"C11013",{"$nulls":3},"372-19-0",1503,null,"QZVQQUVWFIZUBQ-UHFFFAOYSA-N","C1=CC(=CC(=C1)F)N",1.29,1.11,{"v":1.6565731293741414E-6,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.009,111.0484274,1,1,null,3.219211332,{"$nulls":13},1.285,1.287,1.287,0]
[649,111.04843,"C6H6FN","4-Fluoroaniline",null,6.624849833670154,null,null,"KEGG",null,null,"C11014",{"$nulls":3},"371-40-4",1827,null,"KRZCOLNOCZKSDF-UHFFFAOYSA-N","Nc1ccc(F)cc1",1.29,0.81,{"v":6.3095336343360613E-6,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.009,111.05,1,1,null,3.8,{"$nulls":13},{"v":1.28,"d":"1.280"},{"v":1.29,"d":"1.290"},1.287,0]
[650,111.07965,"C5H9N3","1H-Imidazole-4-ethanamine",null,11.150721171022447,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Histidine metabolism","map00340+C00388","C00388",null,"HMDB00870","HISTAMINE","51-45-6",817,68,"NTYJJOPFIAHURM-UHFFFAOYSA-N","NCCC1=CNC=N1",-0.7,-4.78,{"v":0.8008223763676998,"d":"0.80"},{"v":3.162267660200002E-6,"d":"0.00"},2,1,0,0.018,111.08,2,2,null,9.6,{"v":6.2,"d":"6.20"},{"$nulls":4},{"v":14.5,"d":"14.50"},{"$nulls":7},{"v":-4.32,"d":"-4.320"},{"v":-2.85,"d":"-2.850"},-1.378,0,null,"Histamine_2-(4-Imidazolyl)ethylamine","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[651,111.94827,"C2H2OCl2","1,1-Dichloroethylene epoxide",null,6.159753304552031,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","map00980+C14857","C14857",{"$nulls":3},"68226-83-5",null,null,"DPVAHOUXGQHEOI-UHFFFAOYSA-N","ClC1(Cl)CO1",1.21,1.21,{"v":3.981071705534811e-14,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},111.95,0,1,null,-4.4,{"$nulls":13},{"v":1.22,"d":"1.220"},{"v":1.22,"d":"1.220"},1.215,0,null,"2,2-Dichlorooxirane",{"$nulls":3},"pfa",null,null,"hsa","dme"]
[652,111.94827,"C2H2OCl2","2,2-Dichloroacetaldehyde",null,6.061283523019932,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","map00980+C14858","C14858",{"$nulls":3},"79-02-7",null,null,"NWQWQKUXRJYXFH-UHFFFAOYSA-N","C(=O)C(Cl)Cl",{"v":0.9,"d":"0.90"},{"v":0.9,"d":"0.90"},{"v":2.1850931521570114E-17,"d":"0.00"},{"v":0.16038844376530426,"d":"0.16"},1,0,0,{"v":0,"d":"0.000"},111.9482701,0,1,null,-7.660530044,{"$nulls":5},9.718905334,{"$nulls":7},{"v":0.9,"d":"0.900"},0.897,0.824,0,{"$nulls":5},"pfa",null,null,"hsa","dme"]
[653,111.94827,"C2H2OCl2","Chloroacetyl chloride",null,6.109988225112189,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Metabolism of xenobiotics by cytochrome P450","map00980+C14859","C14859",{"$nulls":3},"79-04-9",null,null,"VGCXGMAHQTYDJK-UHFFFAOYSA-N","C(C(=O)Cl)Cl",0.85,0.85,{"v":3.7294892958111836E-19,"d":"0.00"},{"v":1.7978950312969974E-8,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},111.9482701,0,1,null,-9.428350635,{"$nulls":5},16.74523566,{"$nulls":7},0.847,0.847,0.847,0,{"$nulls":5},"pfa",null,null,"hsa","dme"]
[654,111.98303,"CH4O4S","Monomethyl sulfate",null,8.210394121505093,null,null,"KEGG_Metacyc",null,null,"C02704",null,null,"CPD-545","75-93-4",6982,null,"JZMJDSHXVKJFKW-UHFFFAOYSA-N","COS(O)(=O)=O",-0.46,-2.84,{"v":0,"d":"0.00"},{"v":0.999999999996019,"d":"1.00"},1,0,0,0.009,111.98,1,3,{"$nulls":7},{"v":-2.4,"d":"-2.40"},{"$nulls":7},{"v":-2.84,"d":"-2.840"},{"v":-2.84,"d":"-2.840"},{"v":-2.84,"d":"-2.840"},0,null,"Methyl sulfate"]
[655,111.98303,"CH4O4S","2-hydroxymethanesulfonate",null,10.002731770594115,null,null,"Metacyc",{"$nulls":5},"CPD-10560",{"$nulls":3},"DETXZQGDWUJKMO-UHFFFAOYSA-N","OCS(O)(=O)=O",-1.42,-3.92,{"v":3.981071705534811e-14,"d":"0.00"},{"v":1.0001258766816532,"d":"1.00"},1,0,0,0.018,111.98,2,4,null,-4.4,{"$nulls":5},{"v":-1.9,"d":"-1.90"},{"v":12.9,"d":"12.90"},{"$nulls":6},{"v":-3.92,"d":"-3.920"},{"v":-3.92,"d":"-3.920"},-3.918,0]
[656,111.99255,"CH5O4P","Hydroxymethylphosphonate",null,11.458436544321124,"Central","Amino Acid Metabolism","KEGG_Metacyc","Aminophosphonate metabolism","map00440+C06455","C06455",null,null,"CPD-11729",{"$nulls":3},"GTTBQSNGUYHPNK-UHFFFAOYSA-N","OCP(O)(O)=O",-1.62,-3.54,{"v":1.9952623149684847E-13,"d":"0.00"},{"v":1.9264140036542432,"d":"1.93"},1,0,0,0.027,111.99,3,4,null,-3.7,{"$nulls":5},{"v":1.4,"d":"1.40"},{"v":7.9,"d":"7.90"},{"v":14.8,"d":"14.80"},{"$nulls":5},{"v":-3.92,"d":"-3.920"},{"v":-4.04,"d":"-4.040"},-5.025,0,null,null,"Central"]
[657,111.99255,"CH5O4P","methylphosphate",null,11.682109754467362,null,null,"Metacyc",{"$nulls":5},"CPD-10815",{"$nulls":4},"COP(O)(O)=O",-0.9,-2.25,{"v":0,"d":"0.00"},{"v":1.9937299245628357,"d":"1.99"},1,0,1,0.018,111.99,2,3,{"$nulls":7},{"v":1.8,"d":"1.80"},{"v":6.8,"d":"6.80"},{"$nulls":6},{"v":-3.02,"d":"-3.020"},{"v":-3.67,"d":"-3.670"},-4.972,0]
[658,112.00798,"C6H5Cl","Chlorobenzene",null,5.649185679488477,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation__Naphthalene and anthracene degradation","map00361+C06990","C06990",null,null,"CHLOROBENZENE","108-90-7",3623,null,"MVPPADPHJFYWMZ-UHFFFAOYSA-N","Clc1ccccc1",2.58,2.58,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},112.01,0,0,{"$nulls":15},{"v":2.58,"d":"2.580"},{"v":2.58,"d":"2.580"},2.577,0,null,"Monochlorobenzene_Benzene chloride_Phenyl chloride"]
[659,112.01605,"C5H4O3","2-Furoate",null,8.207609430349253,null,null,"KEGG_Metacyc_HMDB",null,null,"C01546",null,"HMDB00617","2-FUROATE","88-14-2",1101,2266,"SMNDYUVBFMFKNZ-UHFFFAOYSA-N","OC(=O)C1=CC=CO1",0.69,0.16,{"v":2.511886431509519e-14,"d":"0.00"},{"v":0.9999987410761731,"d":"1.00"},1,1,0,0.009,112.02,1,2,null,-4.6,{"$nulls":5},{"v":3.1,"d":"3.10"},{"$nulls":7},{"v":-1.66,"d":"-1.660"},{"v":-2.77,"d":"-2.770"},-2.836,0,null,"2-Furoic acid_2-Furancarboxylic acid_Pyromucic acid"]
[660,112.01605,"C5H4O3","2-oxopenta-3,4-dienoate",null,7.645792929602705,null,null,"Metacyc","hypoglycin biosynthesis",{"$nulls":4},"CPD-9734",{"$nulls":3},"BHAKTUBFIPSXEW-UHFFFAOYSA-M","OC(=O)C(=O)C=C=C",1.21,0.19,{"v":1e-19,"d":"0.00"},{"v":0.9999994988130175,"d":"1.00"},2,0,0,0.009,112.02,1,3,null,-10,{"$nulls":5},{"v":2.7,"d":"2.70"},{"$nulls":7},{"v":-1.67,"d":"-1.670"},{"v":-2.44,"d":"-2.440"},{"v":-2.47,"d":"-2.470"},0]
[661,112.01605,"C5H4O3","itaconic anhydride",null,6.505638978568442,null,null,"Metacyc",{"$nulls":5},"ITACONIC-ANHYDRIDE",{"$nulls":3},"OFNISBHGPNMTMS-UHFFFAOYSA-N","C=C1CC(=O)OC1=O",0.68,0.42,{"v":1.259925411794166e-16,"d":"0.00"},{"v":1.995262310987811E-9,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},112.02,0,2,null,-6.9,{"v":-10,"d":"-10.00"},{"$nulls":4},{"v":17.7,"d":"17.70"},{"$nulls":7},{"v":0.42,"d":"0.420"},{"v":0.42,"d":"0.420"},{"v":0.42,"d":"0.420"},0]
[662,112.01605,"C5H4O3","3-Furoicacid",null,8.133681390625815,null,null,"HMDB",{"$nulls":4},"HMDB00444",{"$nulls":3},5433,"IHCCAYCGZOLTEU-UHFFFAOYSA-N","OC(=O)C1=COC=C1",0.77,0.71,{"v":3.16227766016828e-14,"d":"0.00"},{"v":0.9999800477749495,"d":"1.00"},1,1,0,0.009,112.02,1,2,null,-4.5,{"$nulls":5},{"v":4.3,"d":"4.30"},{"$nulls":7},{"v":-0.44,"d":"-0.440"},{"v":-2.18,"d":"-2.180"},-2.729,0]
[663,112.02728,"C4H4N2O2","Uracil",null,8.55016759049142,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__beta-Alanine metabolism__Pantothenate and CoA biosynthesis","map00240+C00106","C00106",null,"HMDB00300","URACIL","66-22-8",9882,258,"ISAKRJDGNUQOIC-UHFFFAOYSA-N","O=C1NC=CC(=O)N1",-0.86,-0.86,{"v":3.1622776601683696E-15,"d":"0.00"},{"v":0.13682273728394975,"d":"0.14"},0,1,0,0.018,112.03,2,2,null,-5.5,{"$nulls":5},{"v":9.8,"d":"9.80"},{"v":13.8,"d":"13.80"},{"$nulls":6},{"v":-0.86,"d":"-0.860"},{"v":-0.86,"d":"-0.860"},-0.923,0,null,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[null,112.02728,"C4H4N2O2","Orotate(Fragment)",null,10.896558925608213,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","map00240+C00295","C00295",null,"HMDB00226","OROTATE","65-86-1",7787,318,"PXQPEWDEAKTCGB-UHFFFAOYSA-N","OC(=O)C1=CC(=O)NC(=O)N1",-1.23,-1.98,{"v":9.99999999999999e-16,"d":"0.00"},{"v":1.1663620180929894,"d":"1.17"},1,1,0,0.019,156.02,3,4,null,-6,{"$nulls":5},{"v":2.8,"d":"2.80"},{"v":9.7,"d":"9.70"},{"v":13.6,"d":"13.60"},{"$nulls":5},{"v":-3.85,"d":"-3.850"},{"v":-4.72,"d":"-4.720"},-4.831,0,null,"Orotic acid_Uracil-6-carboxylic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[664,112.03244,"C6H5FO","4-Fluorophenol",null,6.324896764295166,null,null,"KEGG",null,null,"C16485",{"$nulls":3},"371-41-5",null,null,"RHMPLDJJXGPMEX-UHFFFAOYSA-N","C1=CC(=CC=C1O)F",1.81,1.81,{"v":5.965764232348364e-16,"d":"0.00"},{"v":0.3679155835126857,"d":"0.37"},0,1,0,0.009,112.032443,1,1,null,-6.224333914,{"$nulls":5},9.2350269,{"$nulls":7},1.812,1.806,1.615,0]
[665,112.03851,"C3H4N4O","5-azacytosine",null,9.086944860030117,null,null,"Metacyc",{"$nulls":5},"CPD-9334",{"$nulls":3},"MFEFTTYGMZOIKO-UHFFFAOYSA-N","NC1=NC(=O)NC=N1",-0.33,-1.51,{"v":2.5119063778231583E-9,"d":"0.00"},{"v":0.038286503882254706,"d":"0.04"},0,1,0,0.018,112.04,2,4,null,0.4,{"v":-4.7,"d":"-4.70"},{"$nulls":4},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":-1.51,"d":"-1.510"},{"v":-1.51,"d":"-1.510"},-1.522,0]
[666,112.05243,"C6H8O2","sorbate",null,7.338090483312097,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030100",null,"CPD-3624","110-44-1",36550,null,"WSWCOQWTEOXDQX-MQQKCMAXSA-N","CC=CC=CC(O)=O",1.47,1.43,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},2,0,0,0.009,112.05,1,2,{"$nulls":7},{"v":5,"d":"5.00"},{"$nulls":7},{"v":0.83,"d":"0.830"},{"v":-0.92,"d":"-0.920"},-1.954,0]
[667,112.05243,"C6H8O2","trans-1,2-Dihydrobenzene-1,2-diol",null,8.126209996140602,null,null,"KEGG_Metacyc_HMDB",null,null,"C04221",null,"HMDB01164","CPD-289",null,10702,null,"YDRSQRPHLBEPTP-PHDIDXHHSA-N","C1=CC(C(C=C1)O)O",-0.21,-0.21,{"v":9.190163093277104E-13,"d":"0.00"},{"v":3.5364850523800093E-5,"d":"0.00"},0,0,0,0.018,112.0524295,2,2,null,-3.337706777,{"v":-3.337706777,"d":"-3.34"},{"$nulls":4},{"v":13.46690147,"d":"13.47"},{"v":14.90693435,"d":"14.91"},{"$nulls":6},-0.206,-0.206,-0.206,0,{"$nulls":8},"Humancyc"]
[668,112.05243,"C6H8O2","Cyclohexane-1,3-dione",null,6.27477003614703,null,null,"KEGG_Metacyc",null,null,"C01066",null,null,"CYCLOHEXANE-13-DIONE","504-02-9",4010,null,"HJSLFCCWAKVHIW-UHFFFAOYSA-N","O=C1CCCC(=O)C1",0.82,0.82,{"v":6.940530789282137e-17,"d":"0.00"},{"v":0.6661394245831225,"d":"0.67"},0,0,0,{"v":0,"d":"0.000"},112.05,0,2,null,-7.2,-8.2,{"$nulls":4},8.7,{"$nulls":7},{"v":0.82,"d":"0.820"},{"v":0.8,"d":"0.800"},0.341,0,null,"1,3-Cyclohexanedione_Dihydroresorcinol"]
[669,112.05243,"C6H8O2","cis-1,2-Dihydrobenzene-1,2-diol",null,8.126211527936615,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","map00626+C04091","C04091",null,null,"CPD-288",null,10457,null,"YDRSQRPHLBEPTP-OLQVQODUSA-N","O[C@H]1C=CC=C[C@H]1O",-0.21,-0.21,{"v":1.0023744672540405E-12,"d":"0.00"},{"v":3.2880700460208543E-5,"d":"0.00"},0,0,0,0.018,112.05,2,2,null,-3.3,-3.3,{"$nulls":4},13.5,14.9,{"$nulls":6},{"v":-0.21,"d":"-0.210"},{"v":-0.21,"d":"-0.210"},-0.206,0,null,"cis-Benzeneglycol_cis-Cyclohexa-3,5-diene-1,2-diol"]
[670,112.05243,"C6H8O2","Cyclohexan-1,2-dione",null,6.111595228295554,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C06105","C06105",null,null,"CPD0-1349","765-87-7",4008,null,"OILAIQUEIWYQPH-UHFFFAOYSA-N","O=C1CCCCC1=O",1.33,1.33,{"v":3.1622776601683795E-18,"d":"0.00"},{"v":1.2589253959452396E-8,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},112.05,0,2,null,-8.5,{"$nulls":5},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":1.33,"d":"1.330"},{"v":1.33,"d":"1.330"},1.333,0]
[671,112.05243,"C6H8O2","[FA (5:1)] 2-(2-cyclopentenyl)-ethanoic acid",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030187",{"$nulls":36},0]
[672,112.05243,"C6H8O2","[FA (6:2)] 3,5-hexadienoic acid",null,7.253816459168292,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030451",{"$nulls":5},"KRMCNXUYEWISGE-ONEGZZNKSA-N","C=C/C=C/CC(=O)O",1.14,1.12,{"v":0,"d":"0.00"},{"v":0.9999333292021634,"d":"1.00"},3,0,0,0.009,112.0524295,1,2,{"$nulls":7},4.823964608,{"$nulls":7},0.386,-1.386,-2.296,0]
[673,112.05243,"C6H8O2","[FA (6:1)] 3-hexynoic acid",null,7.149212647376405,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030498",{"$nulls":5},"JHBKYZNFFMIFDA-UHFFFAOYSA-N","CCC#CCC(=O)O",{"v":1.4,"d":"1.40"},1.33,{"v":0,"d":"0.00"},{"v":0.9999819131631995,"d":"1.00"},3,0,0,0.009,112.0524295,1,2,{"$nulls":7},4.257370475,{"$nulls":7},0.131,-1.598,-2.108,0]
[674,112.05243,"C6H8O2","[FA (6:1)] 4-hexynoic acid",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030499",{"$nulls":5},"VTZDPQGGOUEESD-UHFFFAOYSA-N",{"$nulls":30},0]
[675,112.05243,"C6H8O2","[FA (6:1)] 5-hexynoic acid",null,7.405348044761386,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030500",{"$nulls":5},"VPFMEXRVUOPYRG-UHFFFAOYSA-N","C#CCCCC(=O)O",0.92,0.88,{"v":0,"d":"0.00"},{"v":0.9999651251873845,"d":"1.00"},3,0,0,0.009,112.0524295,1,2,{"$nulls":7},{"v":4.542527029,"d":"4.54"},{"$nulls":7},-0.081,-1.853,{"v":-2.56,"d":"-2.560"},0]
[676,112.05243,"C6H8O2","[FA (6:1/2:0)] 2-hexenedial",null,5.80589491489195,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000009",{"$nulls":5},"LNRGVCBUONGIKW-HNQUOIGGSA-N","C(CC=O)/C=C/C=O",0.17,0.17,{"v":5.5778031135012116E-14,"d":"0.00"},{"v":5.6190387355415409E-7,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},112.0524295,0,2,null,-4.254194196,{"v":-7.073835682,"d":"-7.07"},{"$nulls":4},{"v":15.25033773,"d":"15.25"},{"$nulls":7},0.171,0.171,0.171,0]
[677,112.05243,"C6H8O2","[FA (6:1/2:0)] 3-hexenedial",null,5.9392542826243115,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000010",{"$nulls":5},"ZDJQEPWXARFGAE-OWOJBTEDSA-N","C(/C=C/CC=O)C=O",-0.19,-0.19,{"v":2.300965579474654e-16,"d":"0.00"},{"v":1.7070198160140943E-7,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},112.0524295,0,2,null,-6.734993988,-7.337083495,{"$nulls":4},15.76813326,18.83530931,{"$nulls":6},-0.188,-0.188,-0.188,0]
[678,112.05243,"C6H8O2","[FA hydroxy(6:2)] 6-hydroxy-2,4-hexadienal",null,6.535596690189782,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000017",{"$nulls":5},"PCYZGEHNECVSCF-ZPUQHVIOSA-N","C(/C=C/C=C/C=O)O",0.01,0.01,{"v":5.416508953795821e-12,"d":"0.00"},{"v":6.2203604727540936E-8,"d":"0.00"},3,0,0,0.009,112.0524295,1,2,null,-2.271214933,{"v":-4.213295498,"d":"-4.21"},{"$nulls":4},{"v":16.20618442,"d":"16.21"},{"$nulls":7},0.007,0.007,0.007,0]
[679,112.05243,"C6H8O2","Arene diol",null,8.126211527936615,null,null,"KEGG_HMDB",null,null,"C01666",null,"HMDB01164",{"$nulls":5},"O[C@@H]1C=CC=C[C@H]1O",-0.21,-0.21,{"v":1.0023744672540405E-12,"d":"0.00"},{"v":3.2880700460208543E-5,"d":"0.00"},0,0,0,0.018,112.05,2,2,null,-3.3,{"v":-3.3,"d":"-3.30"},{"$nulls":4},{"v":13.5,"d":"13.50"},{"v":14.9,"d":"14.90"},{"$nulls":6},{"v":-0.21,"d":"-0.210"},{"v":-0.21,"d":"-0.210"},-0.206,0]
[680,112.05243,"C6H8O2","1,4-Cyclohexanedione",null,6.557046017035843,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Carbazole degradation","map00629+C08063","C08063",{"$nulls":3},"637-88-7",535,null,"DCZFGQYXRKMVFG-UHFFFAOYSA-N","O=C1CCC(=O)CC1",0.31,0.31,{"v":9.938544662211671e-17,"d":"0.00"},{"v":6.3095734049912264E-9,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},112.05,0,2,null,-7.1,{"v":-7.7,"d":"-7.70"},{"$nulls":4},{"v":17.2,"d":"17.20"},{"$nulls":7},{"v":0.31,"d":"0.310"},{"v":0.31,"d":"0.310"},0.309,0]
[681,112.05243,"C6H8O2","Parasorbic acid",null,6.148664277552848,null,null,"KEGG",null,null,"C08502",{"$nulls":3},"10048-32-5",null,null,"DYNKRGCMLGUEMN-YFKPBYRVSA-N","C[C@H]1CC=CC(=O)O1",1.24,1.24,{"v":1.5848931924611106E-16,"d":"0.00"},{"v":3.1622776501683797E-9,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},112.05,0,1,null,-6.8,{"$nulls":5},{"v":17.5,"d":"17.50"},{"$nulls":7},{"v":1.24,"d":"1.240"},{"v":1.24,"d":"1.240"},1.242,0]
[682,112.05243,"C6H8O2","cis-benzene dihydrodiol",null,8.126211527936615,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB01164","CPD-8825",{"$nulls":3},"YDRSQRPHLBEPTP-LWOQYNTDSA-N","OC1C=CC=CC1O",-0.28,-0.21,{"v":1.0023744672540405E-12,"d":"0.00"},{"v":3.2880700460208543E-5,"d":"0.00"},0,0,0,0.018,112.05,2,2,null,-3.3,{"v":-3.3,"d":"-3.30"},{"$nulls":4},{"v":13.5,"d":"13.50"},{"v":14.9,"d":"14.90"},{"$nulls":6},{"v":-0.21,"d":"-0.210"},{"v":-0.21,"d":"-0.210"},-0.206,0]
[683,112.08882,"C7H12O","[FA (7:1)] 2-heptenal",null,5.1943028809552105,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000019",{"$nulls":3},546195,null,"NDFKTBCGKNOHPJ-AATRIKPKSA-N","CCCC/C=C/C=O",2.09,2.09,{"v":6.255758979899248e-14,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},112.088815,0,1,null,-4.203719992,{"$nulls":13},2.095,2.095,2.095,0]
[684,112.08882,"C7H12O","[FA (7:1)] 3-heptenal",null,5.2966547374813,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000020",{"$nulls":5},"ORAQCSKNITWHDW-SNAWJCMRSA-N","CCC/C=C/CC=O",1.73,1.73,{"v":9.2040761044251e-17,"d":"0.00"},{"v":6.90360953680628e-08,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},112.088815,0,1,null,-7.036019799,{"$nulls":5},16.16092375,{"$nulls":7},1.735,1.735,1.735,0]
[685,112.08882,"C7H12O","[FA (7:1)] 4-heptenal",null,5.296654705759164,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000021",{"$nulls":5},"VVGOCOMZRGWHPI-ONEGZZNKSA-N","CC/C=C/CCC=O",1.73,1.73,{"v":1.1188055240152297E-16,"d":"0.00"},{"v":1.8990802512588013E-7,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},112.088815,0,1,null,-6.951245398,{"$nulls":5},15.7214566,{"$nulls":7},1.735,1.735,1.735,0]
[686,112.08882,"C7H12O","[FA (7:1)] 5-heptenal",null,5.296654619677476,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000022",{"$nulls":5},"UDOAKURRCZMWOJ-NSCUHMNNSA-N","C/C=C/CCCC=O",1.73,1.73,{"v":1.1361895772719561E-16,"d":"0.00"},{"v":5.1790800663462385E-7,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},112.088815,0,1,null,-6.944549199,{"$nulls":5},15.28574715,{"$nulls":7},1.735,1.735,1.735,0]
[687,112.08882,"C7H12O","[FA (7:1)] 6-heptenal",null,5.142861849316416,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000023",{"$nulls":5},"IOXPXHVBWFDRGS-UHFFFAOYSA-N","C=CCCCCC=O",1.79,1.79,{"v":1.1368157345856043E-16,"d":"0.00"},{"v":3.0953639163047139E-7,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},112.088815,0,1,null,-6.944309924,{"$nulls":5},15.50928815,{"$nulls":7},1.793,1.793,1.793,0]
[688,112.08882,"C7H12O","1-methylcyclohexene oxide",null,5.986840854822062,null,null,"Metacyc",{"$nulls":5},"CPD-10094",{"$nulls":3},"FIEKVYPYFQSFTP-UHFFFAOYSA-N","CC12CCCCC1O2",1.17,1.65,{"v":6.309573444801545e-14,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},112.09,0,1,null,-4.2,{"$nulls":13},{"v":1.65,"d":"1.650"},{"v":1.65,"d":"1.650"},1.648,0]
[689,112.89608,"Cd","Cd2+",null,9.422404167248596,null,null,"KEGG_Metacyc_HMDB",null,null,"C01413",null,"HMDB03638","CD+2",null,48775,null,"WLZRMCYVCSSEQC-UHFFFAOYSA-N","[Cd++]",-0.07,-0.07,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},113.9,0,0,1,{"$nulls":14},{"v":-0.07,"d":"-0.070"},{"v":-0.07,"d":"-0.070"},{"v":-0.07,"d":"-0.070"},0,null,"Cadmium"]
[690,112.93671,"HO3S2","Thiosulfate",null,6.789142535331376,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism__Sulfur metabolism","map00270+C00320","C00320",null,"HMDB00257","S2O3",null,33541,5260,"DHCDFWKWKRSZHF-UHFFFAOYSA-M","OS([O-])(=O)=S",0.05,0.05,{"v":0,"d":"0.00"},{"v":1.003965485145344,"d":"1.00"},0,0,0,0.009,112.94,1,3,{"$nulls":6},{"v":1,"d":"1.00"},{"v":11.4,"d":"11.40"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":0.05,"d":"0.050"},{"v":0.05,"d":"0.050"},0.046,0,null,"Hyposulfite","Central","TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[691,112.9878,"H4NO4P","O-Phosphorylhydroxylamine",null,13.972603767001708,null,null,"KEGG",null,null,"C03629",{"$nulls":4},7698,null,"JZTPOMIFAFKKSK-UHFFFAOYSA-N","NOP(O)(O)=O",-2.51,-2.58,{"v":1.2589095630617653E-5,"d":"0.00"},{"v":1.9974944063327142,"d":"2.00"},1,0,1,0.027,112.99,3,4,null,4.1,{"$nulls":6},{"v":6.4,"d":"6.40"},{"$nulls":6},{"v":-3.19,"d":"-3.190"},{"v":-4.26,"d":"-4.260"},-5.573,0]
[692,113.01129,"C4H3NO3","Nitrofuran",null,7.532869905847064,null,null,"KEGG",null,null,"C14414",{"$nulls":3},"609-39-2",34890,null,"FUBFWTUFPGFHOJ-UHFFFAOYSA-N","[O-][N+](=O)c1ccco1",1.14,1.14,{"v":1.000000000000003,"d":"1.00"},{"v":1,"d":"1.00"},1,1,0,{"v":0,"d":"0.000"},113.01,0,2,1,-5.5,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":1.14,"d":"1.140"},{"v":1.14,"d":"1.140"},1.143,0,null,"AI3-23606"]
[693,113.02253,"C3H3N3O2","Azomycin",null,8.04460724537808,null,null,"KEGG",null,null,"C14531",{"$nulls":3},"527-73-1",null,null,"YZEUHQHUFTYLPH-UHFFFAOYSA-N","[O-][N+](=O)c1nccn1",0.34,0.34,{"v":1.0000000000001,"d":"1.00"},{"v":1,"d":"1.00"},1,0,0,{"v":0,"d":"0.000"},112.01,0,4,1,-4,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":0.34,"d":"0.340"},{"v":0.34,"d":"0.340"},{"v":0.34,"d":"0.340"},0]
[694,113.04768,"C5H7NO2","(S)-1-Pyrroline-5-carboxylate",null,8.885401188567588,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glutamate metabolism__Arginine and proline metabolism","map00250+C03912","C03912",null,"HMDB01301","L-DELTA1-PYRROLINE_5-CARBOXYLATE","2906-39-0",371,6145,"DWAKNKKXGALPNW-BYPYZUCNSA-N","OC(=O)[C@@H]1CCC=N1",-2.31,-2.31,{"v":0.001257342511355292,"d":"0.00"},{"v":0.9999999369168587,"d":"1.00"},1,0,0,0.009,113.05,1,3,null,6.1,{"$nulls":5},{"v":1.8,"d":"1.80"},{"v":19.9,"d":"19.90"},{"$nulls":6},{"v":-2.4,"d":"-2.400"},{"v":-3.41,"d":"-3.410"},-3.744,0,null,"L-1-Pyrroline-5-carboxylate_1-Pyrroline-5-carboxylate","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma","tcr","hsa","dme"]
[695,113.04768,"C5H7NO2","1-Pyrroline-2-carboxylate",null,8.314558671433106,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__D-Arginine and D-ornithine metabolism","map00330+C03564","C03564",null,"HMDB06875","1-PYROLINE-2-CARBOXYLATE",null,683,null,"RHTAIKJZSXNELN-UHFFFAOYSA-N","OC(=O)C1=NCCC1",0.53,0.38,{"v":5.0118720850840946E-8,"d":"0.00"},{"v":0.999992056780748,"d":"1.00"},1,0,0,0.009,113.05,1,3,null,1.7,{"$nulls":5},{"v":3.9,"d":"3.90"},{"$nulls":7},{"v":-1.05,"d":"-1.050"},{"v":-2.67,"d":"-2.670"},-2.988,0,null,"1-Pyrroline-2-carboxylic acid_delta1-Pyrroline 2-carboxylate","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[696,113.04768,"C5H7NO2","3,4-Dihydro-2H-Pyrrole-2-carboxylate",null,8.885401188567588,null,null,"KEGG_Metacyc",null,null,"C04322",null,null,"CPD-478",null,1372,null,"DWAKNKKXGALPNW-UHFFFAOYSA-N","OC(=O)C1CCC=N1",-2.31,-2.31,{"v":0.001257342511355292,"d":"0.00"},{"v":0.9999999369168587,"d":"1.00"},1,0,0,0.009,113.05,1,3,null,6.1,{"$nulls":5},{"v":1.8,"d":"1.80"},{"v":19.9,"d":"19.90"},{"$nulls":6},{"v":-2.4,"d":"-2.400"},{"v":-3.41,"d":"-3.410"},-3.744,0]
[697,113.04768,"C5H7NO2","Glutarimide",null,7.620454843411016,null,null,"KEGG_Metacyc",null,null,"C07275",null,null,"GLUTARIMIDE","1121-89-7",5435,null,"KNCYXPMJDCCGSJ-UHFFFAOYSA-N","O=C1CCCC(=O)N1",-0.55,-0.55,{"v":2.5118864315095815E-16,"d":"0.00"},{"v":1.5823852808017176E-3,"d":"0.00"},0,0,0,0.009,113.05,1,2,null,-6.6,{"$nulls":5},{"v":11.8,"d":"11.80"},{"$nulls":7},{"v":-0.55,"d":"-0.550"},{"v":-0.55,"d":"-0.550"},{"v":-0.55,"d":"-0.550"},0,null,"Piperidine-2,6-dione_2,6-Diketopiperidine"]
[698,113.04768,"C5H7NO2","3,4-dehydroproline",null,13.277150221448721,null,null,"Metacyc",{"$nulls":5},"CPD0-1103",{"$nulls":3},"OMGHIGVFLOPEHJ-UHFFFAOYSA-N","OC(=O)C1NCC=C1",-2.57,-2.76,{"v":0.9804376961274205,"d":"0.98"},{"v":0.9999999369042696,"d":"1.00"},1,0,0,0.018,113.05,2,3,null,10.7,{"$nulls":5},{"v":1.8,"d":"1.80"},{"$nulls":7},{"v":-2.76,"d":"-2.760"},{"v":-2.76,"d":"-2.760"},-2.764,0]
[699,113.04768,"C5H7NO2","2-amino-2,4-penta-dienoate",null,9.414566750489726,null,null,"Metacyc",{"$nulls":5},"CPD-11172",{"$nulls":4},"NC(=CC=C)C(O)=O",-2.76,-2.56,{"v":0.1368068886032098,"d":"0.14"},{"v":0.999999000001,"d":"1.00"},2,0,0,0.018,113.05,2,3,null,8.2,{"$nulls":5},{"v":3,"d":"3.00"},{"$nulls":7},{"v":-2.47,"d":"-2.470"},{"v":-2.54,"d":"-2.540"},-3.202,0]
[700,113.05891,"C4H7N3O","Creatinine",{"v":9.03,"d":"9.03000"},9.698266680993935,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","map00330+C00791","C00791",null,"HMDB00562","CREATININE","60-27-5",3910,8,"DDRJAANPRJIHGJ-UHFFFAOYSA-N","CN1CC(=O)N=C1N",-1.46,-1.61,{"v":1.2589437795261182E-6,"d":"0.00"},{"v":0.9996020512556951,"d":"1.00"},0,0,0,0.009,113.06,1,4,null,3.1,{"v":-1.7,"d":"-1.70"},{"$nulls":4},{"v":5.6,"d":"5.60"},{"$nulls":7},{"v":-1.73,"d":"-1.730"},{"v":-3.26,"d":"-3.260"},{"v":-4.22,"d":"-4.220"},0,null,"1-Methylglycocyamidine","Central","TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme"]
[701,113.08406,"C6H11NO","epsilon-Caprolactam",null,7.123637487779194,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C06593","C06593",null,null,"CPD-883","105-60-2",10555,null,"JBKVHLHDHHXQEQ-UHFFFAOYSA-N","O=C1CCCCCN1",0.31,0.31,{"v":3.1622776591683797E-10,"d":"0.00"},{"v":9.9999900000099985E-7,"d":"0.00"},0,0,0,0.009,113.08,1,1,null,-0.5,{"$nulls":5},{"v":15,"d":"15.00"},{"$nulls":7},{"v":0.31,"d":"0.310"},{"v":0.31,"d":"0.310"},0.309,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[702,113.90978,"CCl2S","thiophosgene",null,5.778465297082366,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","carbon tetrachloride degradation III",{"$nulls":4},"CPD-8213",null,29366,null,"ZWZVWGITAAIFPS-UHFFFAOYSA-N","ClC(Cl)=S",2.11,2.21,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},113.91,0,0,{"$nulls":15},{"v":2.21,"d":"2.210"},{"v":2.21,"d":"2.210"},2.207,0]
[703,113.94454,"H2O3S2","H2S2O3",null,7.954274001426181,null,null,"KEGG_Metacyc","sulfur disproportionation II (aerobic) __ superpathway of sulfur oxidation (Acidianus ambivalens) __ superpathway of tetrathionate reduction (Salmonella typhimurium) __ tetrathionate reduction I (to thiosulfate) __ sulfate reduction IV (dissimilatory)",null,"C05529",null,null,"S2O3",null,5587,null,"DHCDFWKWKRSZHF-UHFFFAOYSA-N","OS(O)(=O)=S",0.05,0.05,{"v":0,"d":"0.00"},{"v":3.965485145343884E-3,"d":"0.00"},0,0,0,0.018,113.94,2,3,{"$nulls":7},{"v":11.4,"d":"11.40"},{"v":15.7,"d":"15.70"},{"$nulls":6},{"v":0.05,"d":"0.050"},{"v":0.05,"d":"0.050"},0.046,0,{"$nulls":5},"PfApicyc",null,null,"Humancyc",null,"Yeastcyc","Ecocyc"]
[704,113.95405,"H3O3PS","thiophosphate",null,11.473642239629791,null,null,"Metacyc",{"$nulls":5},"CPD-3734",{"$nulls":3},"RYYWUUFWQRZTIU-UHFFFAOYSA-K","OP(O)(O)=S",-0.9,-1.23,{"v":0,"d":"0.00"},{"v":2.0464691273342686,"d":"2.05"},0,0,0,0.026,113.95,3,3,{"$nulls":7},{"v":2.4,"d":"2.40"},{"v":6.1,"d":"6.10"},{"v":10.3,"d":"10.30"},{"$nulls":5},{"v":-2.52,"d":"-2.520"},{"v":-3.75,"d":"-3.750"},-4.781,0]
[705,113.99531,"C4H2O4","Acetylenedicarboxylate",null,11.626564476722567,"Central","Carbohydrate Metabolism","KEGG_Metacyc","Pyruvate metabolism","map00620+C03248","C03248",null,null,"CPD-1831","142-45-0",2420,null,"YTIVTFGABIZHHX-UHFFFAOYSA-N","OC(=O)C#CC(O)=O",0.21,-3.28,{"v":0,"d":"0.00"},{"v":1.999999736222166,"d":"2.00"},2,0,0,0.018,114,2,4,{"$nulls":7},{"v":1.1,"d":"1.10"},{"v":2.4,"d":"2.40"},{"$nulls":6},{"v":-6.25,"d":"-6.250"},{"v":-6.84,"d":"-6.840"},-6.848,0,null,"Acetylenedicarboxylic acid_2-Butynedioic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[706,114.00654,"C3H2N2O3","parabanate",null,9.471189032697,null,null,"Metacyc",{"$nulls":5},"CPD-3685","120-89-8",null,null,"ZFLIKDUSUDBGCD-UHFFFAOYSA-N","O=C1NC(=O)C(=O)N1",-1.21,-1.2,{"v":0,"d":"0.00"},{"v":0.9925541434822456,"d":"0.99"},0,0,0,0.018,114.01,2,3,{"$nulls":7},{"v":7.1,"d":"7.10"},{"v":11.3,"d":"11.30"},{"$nulls":6},{"v":-1.22,"d":"-1.220"},{"v":-1.68,"d":"-1.680"},-2.836,0]
[707,114.02517,"C4H6N2S","methimazole",null,6.882890318201799,null,null,"KEGG_Metacyc",null,null,"D00401",null,null,"CPD-11282",null,50673,null,"PMRYVIKBURPHAH-UHFFFAOYSA-N","CN1C=CNC1=S",2.17,0.75,{"v":9.99999999999e-13,"d":"0.00"},{"v":0.038286503882254706,"d":"0.04"},0,1,0,0.009,114.03,1,0,null,-3,{"$nulls":5},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":0.75,"d":"0.750"},{"v":0.75,"d":"0.750"},{"v":0.73,"d":"0.730"},0]
[708,114.03169,"C5H6O3","2-Hydroxy-2,4-pentadienoate",null,8.775946913992392,"Central","Amino Acid Metabolism","KEGG_Metacyc","Phenylalanine metabolism__Benzoate degradation via hydroxylation__Biphenyl degradation__Toluene and xylene degradation__1,4-Dichlorobenzene degradation__Fluorene degradation__Carbazole degradation__Ethylbenzene degradation__Styrene degradation","map00360+C00596","C00596",null,null,"OXOPENTENOATE","159694-16-3",1113,null,"VHTQQDXPNUTMNB-ONEGZZNKSA-N","OC(=O)C(\\O)=C/C=C",0.54,0.39,{"v":1.2589254117941647E-15,"d":"0.00"},{"v":1.0006226162690879,"d":"1.00"},2,0,0,0.018,114.03,2,3,null,-5.9,{"$nulls":5},{"v":3.9,"d":"3.90"},{"v":12.2,"d":"12.20"},{"$nulls":6},{"v":-1.1,"d":"-1.100"},{"v":-2.69,"d":"-2.690"},-2.978,0,null,"cis-2-Hydroxypenta-2,4-dienoate_Oxopent-4-enoate_2-Oxopent-4-enoate_2-Hydroxypenta-2,4-dienoate","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[709,114.03169,"C5H6O3","[FA oxo(5:0)] 3-oxo-4-pentenoic acid",null,7.521501399413481,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060166",{"$nulls":5},"KSSFGJUSMXZBDD-UHFFFAOYSA-N","C=CC(=O)CC(=O)O",0.75,0.66,{"v":1.0545262209351698E-14,"d":"0.00"},{"v":0.9999876816326133,"d":"1.00"},3,0,0,0.009,114.0316941,1,3,null,-4.976942617,{"$nulls":5},4.105866154,15.35465163,{"$nulls":6},-0.653,{"v":-2.34,"d":"-2.340"},-2.756,0]
[710,114.03169,"C5H6O3","cis-Acetylacrylate",null,8.14673916368269,null,"Xenobiotics Biodegradation and Metabolism","KEGG","1,4-Dichlorobenzene degradation","map00627+C07091","C07091",{"$nulls":6},"XGTKSWVCNVUVHG-IHWYPQMZSA-N","CC(=O)\\C=C/C(O)=O",0.29,-0.17,{"v":1.258925411794166e-16,"d":"0.00"},{"v":0.9999984151219087,"d":"1.00"},2,0,0,0.009,114.03,1,3,null,-6.9,{"$nulls":5},{"v":3.2,"d":"3.20"},{"v":19.9,"d":"19.90"},{"$nulls":6},{"v":-1.96,"d":"-1.960"},{"v":-3.15,"d":"-3.150"},-3.238,0]
[711,114.03169,"C5H6O3","norfuraneol",null,9.301163576840457,null,null,"Metacyc","furaneol biosynthesis",{"$nulls":4},"CPD-10204",{"$nulls":3},"DLVYTANECMRFGX-UHFFFAOYSA-M","CC1=C(O)C(=O)CO1",-1.02,-0.38,{"v":1.2645682414749032E-14,"d":"0.00"},{"v":1.073524464363946,"d":"1.07"},0,0,0,0.009,114.03,1,3,null,-4.9,{"v":-7.3,"d":"-7.30"},{"v":-8.2,"d":"-8.20"},{"$nulls":3},{"v":4.8,"d":"4.80"},{"v":10.1,"d":"10.10"},{"$nulls":6},{"v":-1.15,"d":"-1.150"},{"v":-2.92,"d":"-2.920"},-3.833,0]
[712,114.03169,"C5H6O3","cis-2-hydroxypenta-2,4-dienoate",null,8.775946913992392,null,null,"Metacyc",{"$nulls":5},"CPD-6761",{"$nulls":4},"OC(=O)C(O)=CC=C",0.22,0.39,{"v":1.2589254117941647E-15,"d":"0.00"},{"v":1.0006226162690879,"d":"1.00"},2,0,0,0.018,114.03,2,3,null,-5.9,{"$nulls":5},{"v":3.9,"d":"3.90"},{"v":12.2,"d":"12.20"},{"$nulls":6},{"v":-1.1,"d":"-1.100"},{"v":-2.69,"d":"-2.690"},-2.978,0]
[713,114.03169,"C5H6O3","L-erythro-ascorbate",null,8.360667401645188,null,null,"Metacyc",{"$nulls":5},"L-ERYTHRO-ASCORBATE",{"$nulls":3},"AWNLUIGMHSSXHB-UHFFFAOYSA-N","OCC1OC(=O)C=C1",0.26,-0.1,{"v":1.0001584893182462E-12,"d":"0.00"},{"v":0.9993744523588777,"d":"1.00"},1,0,0,0.009,114.03,1,2,null,-3,{"v":-6.8,"d":"-6.80"},{"$nulls":4},{"v":5.8,"d":"5.80"},{"v":14.3,"d":"14.30"},{"$nulls":6},{"v":-0.28,"d":"-0.280"},{"v":-1.72,"d":"-1.720"},-3.052,0]
[714,114.04293,"C4H6N2O2","5,6-Dihydrouracil",null,8.755279736814211,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__beta-Alanine metabolism__Pantothenate and CoA biosynthesis","map00240+C00429","C00429",null,"HMDB00076","DI-H-URACIL","504-07-4",1999,285,"OIVLITBTBDPEFK-UHFFFAOYSA-N","O=C1CCNC(=O)N1",-1.21,-1.21,{"v":2.5118864315095718E-17,"d":"0.00"},{"v":0.44268837623770735,"d":"0.44"},0,0,0,0.018,114.04,2,2,null,-7.6,{"$nulls":5},{"v":9.1,"d":"9.10"},{"v":17,"d":"17.00"},{"$nulls":6},{"v":-1.21,"d":"-1.210"},{"v":-1.22,"d":"-1.220"},-1.469,0,null,"2,4(1H,3H)-Pyrimidinedione, dihydro-Dihydrouracile_Dihydrouracil_5,6-Dihydro-2,4-dihydroxypyrimidine_Hydrouracil","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[715,114.04293,"C4H6N2O2","N-Methylhydantoin",null,8.020889784402739,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","map00330+C02565","C02565",null,"HMDB03646","N-METHYLHYDANTOIN",null,7318,null,"RHYBFKMFHLPQPH-UHFFFAOYSA-N","CN1CC(=O)NC1=O",-1.23,-1.23,{"v":3.1622776601683795E-18,"d":"0.00"},{"v":0.111815928267411,"d":"0.11"},0,0,0,0.009,114.04,1,2,null,-8.5,{"$nulls":5},{"v":9.9,"d":"9.90"},{"v":15.8,"d":"15.80"},{"$nulls":6},{"v":-1.23,"d":"-1.230"},{"v":-1.23,"d":"-1.230"},-1.273,0,null,"N-Methylimidazolidine-2,4-dione","Central","TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme"]
[716,114.04293,"C4H6N2O2","3-Cyano-L-alanine",null,10.256537099028751,"Central","Amino Acid Metabolism","KEGG_Metacyc","Cyanoamino acid metabolism","map00460+C02512","C02512",null,null,"CPD-603","6232-19-5",1477,3241,"BXRLWGXPSRYJDZ-VKHMYHEASA-N","N[C@@H](CC#N)C(O)=O",-3.55,-3.55,{"v":0.015601662241829607,"d":"0.02"},{"v":0.9999999748811363,"d":"1.00"},2,0,0,0.018,114.04,2,4,null,7.2,{"$nulls":5},{"v":1.4,"d":"1.40"},{"$nulls":7},{"v":-3.56,"d":"-3.560"},{"v":-3.9,"d":"-3.900"},-4.608,0,null,"L-3-Cyanoalanine_L-beta-Cyanoalanine","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[717,114.04293,"C4H6N2O2","2,5-Dioxopiperazine",null,9.70979179152412,null,null,"KEGG_Metacyc",null,null,"C02777",null,null,"DIOXOPIPERAZINE","106-57-0",939,null,"BXRNXXXXHLBUKK-UHFFFAOYSA-N","O=C1CNC(=O)CN1",-2.21,-2.21,{"v":1.6048458156107746E-14,"d":"0.00"},{"v":7.5680849258104345E-5,"d":"0.00"},0,0,0,0.018,114.04,2,2,null,-4.8,{"v":-6.7,"d":"-6.70"},{"$nulls":4},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"$nulls":6},{"v":-2.21,"d":"-2.210"},{"v":-2.21,"d":"-2.210"},-2.211,0,null,"Diketopiperazine_2,5-Diazacyclohexane-1,4-dione_2,5-Piperazinedione_Glycine anhydride"]
[718,114.04293,"C4H6N2O2","Muscimol",null,10.467845733465813,null,null,"KEGG",null,null,"C08311",{"$nulls":3},"2763-96-4",null,null,"ZJQHPWUVQPJPQT-UHFFFAOYSA-N","NCC1=CC(=O)NO1",-2.55,-4.24,{"v":0.5000000000000012,"d":"0.50"},{"v":0.9992063022218307,"d":"1.00"},1,1,0,0.018,114.04,2,3,null,9,{"v":-5.9,"d":"-5.90"},{"v":-8.2,"d":"-8.20"},{"$nulls":3},{"v":5.9,"d":"5.90"},{"$nulls":7},{"v":-3.03,"d":"-3.030"},{"v":-2.52,"d":"-2.520"},-2.363,0]
[719,114.04293,"C4H6N2O2","L-5-methylhydantoin",null,8.506609029303858,null,null,"Metacyc",{"$nulls":5},"L-5-METHYLHYDANTOIN",{"$nulls":3},"VMAQYKGITHDWKL-REOHCLBHSA-N","CC1NC(=O)NC1=O",-0.81,-0.88,{"v":3.1622776601683795E-18,"d":"0.00"},{"v":0.7152535704956662,"d":"0.72"},0,0,0,0.018,114.04,2,2,null,-8.5,{"$nulls":5},{"v":8.6,"d":"8.60"},{"v":15.1,"d":"15.10"},{"v":16.6,"d":"16.60"},{"$nulls":5},{"v":-0.88,"d":"-0.880"},{"v":-0.91,"d":"-0.910"},-1.385,0]
[720,114.05032,"C6H10S","Diallyl sulfide",null,5.0906287422503,null,null,"KEGG",null,null,"C08370",{"$nulls":3},"592-88-1",null,null,"UBJVUCKUDDKUJF-UHFFFAOYSA-N","C=CCSCC=C",2.48,2.48,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},114.05,0,0,{"$nulls":15},{"v":2.48,"d":"2.480"},{"v":2.48,"d":"2.480"},2.479,0,null,"Allyl sulfide"]
[721,114.06808,"C6H10O2","6-Hexanolide",null,6.233066334278832,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C01880","C01880",null,null,"CPD-101","502-44-3",2186,null,"PAPBSGBWRJIAAV-UHFFFAOYSA-N","O=C1CCCCCO1",1.04,1.04,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},114.07,0,1,null,-7,{"$nulls":13},{"v":1.04,"d":"1.040"},{"v":1.04,"d":"1.040"},1.039,0,null,"1-Oxa-2-oxocycloheptane_epsilon-Caprolactone_2-Oxepanone_hexano-6-lactone"]
[722,114.06808,"C6H10O2","2-Hydroxycyclohexan-1-one",null,6.959157959628057,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C01147","C01147",null,null,"2-HYDROXYCYCLOHEXAN-1-ONE","533-60-8",1152,null,"ODZTXUXIYGJLMC-UHFFFAOYSA-N","OC1CCCCC1=O",0.62,0.62,{"v":3.162403552708559e-13,"d":"0.00"},{"v":3.9809258117791617E-5,"d":"0.00"},0,0,0,0.009,114.07,1,2,null,-3.5,-7.9,{"$nulls":4},13.4,18.9,{"$nulls":6},{"v":0.62,"d":"0.620"},{"v":0.62,"d":"0.620"},0.617,0]
[723,114.06808,"C6H10O2","3-Hydroxycyclohexanone",null,7.1521052588233704,null,null,"KEGG_Metacyc",null,null,"C03228",null,null,"3-HYDROXYCYCLOHEXANONE",null,1542,null,"TWEVQGUWCLBRMJ-UHFFFAOYSA-N","OC1CCCC(=O)C1",0.26,0.26,{"v":1.5849330031756545E-12,"d":"0.00"},{"v":7.94958561111521e-07,"d":"0.00"},0,0,0,0.009,114.07,1,2,null,-2.8,-7.4,{"$nulls":4},15.1,18.2,{"$nulls":6},{"v":0.26,"d":"0.260"},{"v":0.26,"d":"0.260"},0.257,0]
[724,114.06808,"C6H10O2","[FA methyl(5:1)] 4-methyl-3-pentenoic acid",null,7.465415922710141,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020031",{"$nulls":5},"CQJHAULYLJXJNL-UHFFFAOYSA-N","CC(=CCC(=O)O)C",1.25,1.23,{"v":0,"d":"0.00"},{"v":0.999915378878863,"d":"1.00"},2,0,0,0.009,114.0680796,1,2,{"$nulls":7},4.927515527,{"$nulls":7},0.573,{"v":-1.19,"d":"-1.190"},-2.172,0]
[725,114.06808,"C6H10O2","[FA methyl(5:1)] 4-methyl-4-pentenoic acid",null,7.145958217940393,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020098",{"$nulls":5},"HVHBTFZQLHOFHA-UHFFFAOYSA-N","CC(=C)CCC(=O)O",1.31,1.29,{"v":0,"d":"0.00"},{"v":0.9999041627868386,"d":"1.00"},3,0,0,0.009,114.0680796,1,2,{"$nulls":7},{"v":4.9815758,"d":"4.98"},{"$nulls":7},0.673,-1.082,-2.102,0]
[726,114.06808,"C6H10O2","[FA dimethyl(4:1)] 2,2-dimethyl-3-butenoic acid",null,7.2067363877803405,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020099",{"$nulls":5},"SCFWAOWWAANBPY-UHFFFAOYSA-N","CC(C)(C=C)C(=O)O",1.72,{"v":1.7,"d":"1.70"},{"v":0,"d":"0.00"},{"v":0.9999311448798317,"d":"1.00"},2,0,0,0.009,114.0680796,1,2,{"$nulls":7},4.837966145,{"$nulls":7},{"v":0.97,"d":"0.970"},-0.802,-1.722,0]
[727,114.06808,"C6H10O2","[FA methyl(5:1)] 4-methyl-2E-pentenoic acid",null,7.203984456245685,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020112",{"$nulls":5},"QAOXMQCWUWZZNC-ONEGZZNKSA-N","CC(C)/C=C/C(=O)O",1.65,1.64,{"v":0,"d":"0.00"},{"v":0.9998667818337686,"d":"1.00"},2,0,0,0.009,114.0680796,1,2,{"$nulls":7},5.124621311,{"$nulls":7},1.123,-0.603,-1.717,0]
[728,114.06808,"C6H10O2","[FA methyl(5:1)] 3-methyl-4-pentenoic acid",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020113",{"$nulls":5},"QNPZXLANENFTFK-UHFFFAOYSA-N",{"$nulls":30},0]
[729,114.06808,"C6H10O2","[FA methyl(5:1)] 3-methyl-2Z-pentenoic acid",null,7.229670892346971,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020114",{"$nulls":5},"RSFQOQOSOMBPEJ-PLNGDYQASA-N","CC/C(=C\\C(=O)O)/C",1.61,{"v":1.6,"d":"1.60"},{"v":0,"d":"0.00"},{"v":0.9998696821744003,"d":"1.00"},2,0,0,0.009,114.0680796,1,2,{"$nulls":7},5.115060425,{"$nulls":7},1.073,-0.656,-1.763,0]
[730,114.06808,"C6H10O2","[FA Methyl(5:1)] 3-Methyl-3Z-Pentenoic Acid",null,7.466008585847144,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020115",{"$nulls":5},"OGVROELYPSGUQB-HYXAFXHYSA-N","C/C=C(/C)\\CC(=O)O",1.25,1.23,{"v":0,"d":"0.00"},{"v":0.9999160757882929,"d":"1.00"},2,0,0,0.009,114.0680796,1,2,{"$nulls":7},4.92392372,{"$nulls":7},{"v":0.57,"d":"0.570"},-1.193,-2.173,0]
[731,114.06808,"C6H10O2","[FA dimethyl(4:1)] 2,3-dimethyl-2-butenoic Acid",null,7.554086429497291,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020116",{"$nulls":5},"UAXOELSVPTZZQG-UHFFFAOYSA-N","CC(=C(C)C(=O)O)C",1.56,1.55,{"v":0,"d":"0.00"},{"v":0.9998864973810182,"d":"1.00"},1,0,0,0.009,114.0680796,1,2,{"$nulls":7},5.055055179,{"$nulls":7},0.981,-0.761,{"v":-1.83,"d":"-1.830"},0]
[732,114.06808,"C6H10O2","[FA (6:1)] 2-hexenoic acid",null,6.8590613393836835,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030008",{"$nulls":5},"NIONDZDPPYHYKY-SNAWJCMRSA-N","CCC/C=C/C(=O)O",1.81,{"v":1.8,"d":"1.80"},{"v":0,"d":"0.00"},{"v":0.9998664601265003,"d":"1.00"},3,0,0,0.009,114.0680796,1,2,{"$nulls":7},5.12566896,{"$nulls":7},1.282,-0.444,-1.559,0]
[733,114.06808,"C6H10O2","[FA (6:1)] 3-hexenoic acid",null,7.074739012070481,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030009",null,null,"1577-18-0",49285,null,"XXHDAWYDNSXJQM-ONEGZZNKSA-N","CC/C=C/CC(=O)O",1.45,1.43,{"v":0,"d":"0.00"},{"v":0.9999153543260311,"d":"1.00"},3,0,0,0.009,114.0680796,1,2,{"$nulls":7},4.92764153,{"$nulls":7},0.774,-0.988,-1.971,0]
[734,114.06808,"C6H10O2","[FA (6:1)] 4-hexenoic acid",null,7.067747919600018,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030010",{"$nulls":3},38355,null,"NIDHFQDUBOVBKZ-NSCUHMNNSA-N","C/C=C/CCC(=O)O",1.45,1.43,{"v":0,"d":"0.00"},{"v":0.9999041339534114,"d":"1.00"},3,0,0,0.009,114.0680796,1,2,{"$nulls":7},4.981706454,{"$nulls":7},0.816,-0.939,-1.958,0]
[735,114.06808,"C6H10O2","[FA (6:1)] 5-hexenoic acid",null,6.784043109054211,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030011",{"$nulls":5},"XUDOZULIAWNMIU-UHFFFAOYSA-N","C=CCCCC(=O)O",1.51,1.49,{"v":0,"d":"0.00"},{"v":0.9999032175762894,"d":"1.00"},4,0,0,0.009,114.0680796,1,2,{"$nulls":7},{"v":4.985838528,"d":"4.99"},{"$nulls":7},0.877,-0.877,{"v":-1.9,"d":"-1.900"},0]
[736,114.06808,"C6H10O2","[FA (6:0/2:0)] hexanedial",null,5.633621427142973,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000008",{"$nulls":5},"UMHJEEQLYBKSAN-UHFFFAOYSA-N","C(CCC=O)CC=O",0.17,0.17,{"v":2.8419972532115007E-16,"d":"0.00"},{"v":8.7672286171764256E-7,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},114.0680796,0,2,null,-6.643280236,{"v":-7.245370844,"d":"-7.25"},{"$nulls":4},{"v":15.16813562,"d":"15.17"},{"v":15.70392349,"d":"15.70"},{"$nulls":6},0.173,0.173,0.173,0]
[737,114.06808,"C6H10O2","[FA hydroxy(6:1)] 4-hydroxy-2-hexenal",null,6.34990923768936,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000016",{"$nulls":5},"JYTUBIHWMKQZRB-ONEGZZNKSA-N","CCC(/C=C/C=O)O",0.42,0.42,{"v":1.3940537612607744E-12,"d":"0.00"},{"v":1.3628217877971567E-6,"d":"0.00"},3,0,0,0.009,114.0680796,1,2,null,-2.857603907,{"v":-5.21949679,"d":"-5.22"},{"$nulls":4},{"v":14.86556034,"d":"14.87"},{"$nulls":7},0.419,0.419,0.419,0]
[738,114.06808,"C6H10O2","3,4-hexanedione",null,5.425187640823776,null,null,"Metacyc",{"$nulls":5},"CPD-9078",{"$nulls":3},"KVFQMAZOBTXCAZ-UHFFFAOYSA-N","CCC(=O)C(=O)CC",2.11,1.8,{"v":3.1622776601683795E-18,"d":"0.00"},{"v":3.1622775601683821E-8,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},114.07,0,2,null,-8.5,{"$nulls":5},{"v":16.5,"d":"16.50"},{"$nulls":7},{"v":1.8,"d":"1.800"},{"v":1.8,"d":"1.800"},1.797,0]
[739,114.06808,"C6H10O2","2,3-hexanedione",null,5.505808369230502,null,null,"Metacyc",{"$nulls":5},"CPD-9081",{"$nulls":3},"MWVFCEVNXHTDNF-UHFFFAOYSA-N","CCCC(=O)C(C)=O",1.88,1.54,{"v":3.981071705534985e-18,"d":"0.00"},{"v":6.309573046694798E-8,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},114.07,0,2,null,-8.4,{"$nulls":5},{"v":16.2,"d":"16.20"},{"$nulls":7},{"v":1.54,"d":"1.540"},{"v":1.54,"d":"1.540"},1.541,0]
[740,114.06808,"C6H10O2","Delta-Hexanolactone",null,6.244896053866152,null,null,"HMDB",{"$nulls":4},"HMDB00453",{"$nulls":3},5442,"RZTOWFMDBDPERY-UHFFFAOYSA-N","CC1CCCC(=O)O1",1.01,1.01,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},114.07,0,1,null,-7,{"$nulls":13},{"v":1.01,"d":"1.010"},{"v":1.01,"d":"1.010"},1.011,0]
[741,114.06808,"C6H10O2","Gamma-Caprolactone",null,6.013713927280423,null,null,"HMDB",{"$nulls":4},"HMDB03843",{"$nulls":4},"JBFHTYHTHYHCDJ-UHFFFAOYSA-N","CCC1CCC(=O)O1",1.09,1.09,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},114.07,0,1,null,-7,{"$nulls":13},{"v":1.09,"d":"1.090"},{"v":1.09,"d":"1.090"},1.089,0]
[742,114.07932,"C5H10N2O","L-proline amide",null,12.515096809034489,null,null,"Metacyc",{"$nulls":5},"CPD-11621",{"$nulls":4},"NC(=O)C1CCCN1",-1.01,-4.15,{"v":0.8631931113969161,"d":"0.86"},{"v":5.0118720850840841E-8,"d":"0.00"},1,0,0,0.018,114.08,2,2,null,9.8,{"v":-3.9,"d":"-3.90"},{"$nulls":4},{"v":16.3,"d":"16.30"},{"$nulls":7},{"v":-4.11,"d":"-4.110"},{"v":-3.26,"d":"-3.260"},-1.774,0]
[743,114.07932,"C5H10N2O","3-Amino-2-piperidone",null,9.55076959134613,null,null,"HMDB",{"$nulls":4},"HMDB00323",{"$nulls":3},5312,"YCCMTCQQDULIFE-UHFFFAOYSA-N","NC1CCCNC1=O",-1.11,-4.14,{"v":0.20076000891318133,"d":"0.20"},{"v":2.5118801219519865E-6,"d":"0.00"},0,0,0,0.018,114.08,2,2,null,8.4,{"v":-4.1,"d":"-4.10"},{"$nulls":4},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":-3.8,"d":"-3.800"},{"v":-2.19,"d":"-2.190"},-1.218,0]
[744,114.10447,"C7H14O","Heptanal",null,5.06246123518874,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty aldehydes",null,"C14390","LMFA06000001",null,"CPD-7620","111-71-7",120941,null,"FXHGMKSSBGDXIY-UHFFFAOYSA-N","CCCCCCC=O",2.1,2.1,{"v":1.258925411794166e-16,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},114.1,0,1,null,-6.9,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":2.1,"d":"2.100"},{"v":2.1,"d":"2.100"},2.097,0,null,"n-Heptaldehyde"]
[745,114.10447,"C7H14O","Heptan-2-one",null,5.181589824759314,null,"Lipids: Fatty Acyls","KEGG_Lipidmaps_HMDB","Oxygenated hydrocarbons",null,"C08380","LMFA12000004","HMDB03671",null,"110-43-0",5672,36780,"CATSNJVOTSVZJV-UHFFFAOYSA-N","CCCCCC(C)=O",2.14,2.14,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":2.5118864314464762E-11,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},114.1,0,1,null,-7.3,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":2.14,"d":"2.140"},{"v":2.14,"d":"2.140"},2.141,0,null,"2-Heptanone_Methyl n-amyl ketone"]
[746,114.10447,"C7H14O","2-methyl-cyclohexanol",null,6.458101110668556,null,null,"Metacyc",{"$nulls":5},"CPD-10085",{"$nulls":3},"NDVWOBYBJYUSMF-UHFFFAOYSA-N","CC1CCCCC1O",1.42,1.65,{"v":6.309573444403835e-11,"d":"0.00"},{"v":1.9952623145707755E-10,"d":"0.00"},0,0,0,0.009,114.1,1,1,null,-1.2,{"$nulls":5},{"v":18.7,"d":"18.70"},{"$nulls":7},{"v":1.65,"d":"1.650"},{"v":1.65,"d":"1.650"},1.646,0]
[747,114.10447,"C7H14O","3-methyl-cyclohexanol",null,6.493623727741044,null,null,"Metacyc",{"$nulls":5},"CPD-10086",{"$nulls":3},"HTSABYAWKQAHBT-UHFFFAOYSA-N","CC1CCCC(O)C1",1.35,1.57,{"v":5.011872336021526e-11,"d":"0.00"},{"v":3.9810717039500924E-10,"d":"0.00"},0,0,0,0.009,114.1,1,1,null,-1.3,{"$nulls":5},{"v":18.4,"d":"18.40"},{"$nulls":7},{"v":1.57,"d":"1.570"},{"v":1.57,"d":"1.570"},1.568,0]
[748,114.10447,"C7H14O","4-Heptanone",null,5.1125710028107445,null,null,"HMDB",{"$nulls":4},"HMDB04814",{"$nulls":3},7078,"HCFAJYNVAYBARA-UHFFFAOYSA-N","CCCC(=O)CCC",2.4,2.4,{"v":3.9810717055349855E-17,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},114.1,0,1,null,-7.4,{"$nulls":13},{"v":2.4,"d":"2.400"},{"v":2.4,"d":"2.400"},2.396,0]
[749,114.10447,"C7H14O","Ethylisobutylketone",null,5.2925695440358265,null,null,"HMDB",{"$nulls":4},"HMDB05841",{"$nulls":4},"DXVYLFHTJZWTRF-UHFFFAOYSA-N","CCC(=O)CC(C)C",2.24,2.24,{"v":3.9810717055349855E-17,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},114.1,0,1,null,-7.4,{"$nulls":13},{"v":2.24,"d":"2.240"},{"v":2.24,"d":"2.240"},2.239,0]
[750,114.14085,"C8H18","Octane",null,4.625547920099694,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Hydrocarbons",null,"C01387","LMFA11000002","HMDB01485","CPD-148","111-65-9",7723,6270,"TVMXDCGIABBOFY-UHFFFAOYSA-N","CCCCCCCC",4.02,4.02,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},114.14,0,0,{"$nulls":15},{"v":4.02,"d":"4.020"},{"v":4.02,"d":"4.020"},{"v":4.02,"d":"4.020"},0,null,"n-Octane"]
[751,115.02694,"C4H5NO3","Maleamate",null,9.854470010673204,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","map00760+C01596","C01596",null,null,"MALEAMATE","557-24-4",6652,null,"FSQQTNAZHBEJLS-UPHRSURJSA-N","NC(=O)\\C=C/C(O)=O",-0.85,-1.24,{"v":1.995262310987811E-9,"d":"0.00"},{"v":0.9999981047416561,"d":"1.00"},2,0,0,0.017,115.03,2,3,null,0.3,{"$nulls":5},{"v":3.3,"d":"3.30"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-2.99,"d":"-2.990"},{"v":-4.27,"d":"-4.270"},-4.374,0,null,"Maleamic acid",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[752,115.06333,"C5H9NO2","L-Proline",{"v":11.02,"d":"11.02000"},13.10702347164849,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Novobiocin biosynthesis","map00330+C00148","C00148",null,"HMDB00162","PRO","147-85-3",6286,29,"ONIBWKKTOPOVIA-BYPYZUCNSA-N","OC(=O)[C@@H]1CCCN1",-2.71,-2.71,{"v":0.995013121263312,"d":"1.00"},{"v":0.9999999205671828,"d":"1.00"},1,0,0,0.017,115.06,2,3,null,11.3,{"$nulls":5},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":-2.71,"d":"-2.710"},{"v":-2.71,"d":"-2.710"},-2.707,0,null,"2-Pyrrolidinecarboxylic acid","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[753,115.06333,"C5H9NO2","D-Proline",null,13.10702347164849,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","map00330+C00763","C00763",null,"HMDB03411","D-PROLINE","344-25-2",4226,null,"ONIBWKKTOPOVIA-SCSAIBSYSA-N","OC(=O)[C@H]1CCCN1",-2.71,-2.71,{"v":0.995013121263312,"d":"1.00"},{"v":0.9999999205671828,"d":"1.00"},1,0,0,0.017,115.06,2,3,null,11.3,{"$nulls":5},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":-2.71,"d":"-2.710"},{"v":-2.71,"d":"-2.710"},-2.707,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[754,115.06333,"C5H9NO2","3-acetamidopropanal",null,7.172529981969103,null,null,"Metacyc_HMDB","spermine and spermidine degradation",{"$nulls":3},"HMDB12880","CPD-10687",null,30322,null,"ARJPPNFIEQKVBB-UHFFFAOYSA-N","CC(=O)NCCC=O",-1.47,-1.25,{"v":1.2589262059639115E-10,"d":"0.00"},{"v":1.0050018721850832E-5,"d":"0.00"},3,0,0,0.009,115.06,1,2,null,-0.9,{"v":-7.1,"d":"-7.10"},{"$nulls":4},{"v":14,"d":"14.00"},{"v":16.3,"d":"16.30"},{"$nulls":6},{"v":-1.25,"d":"-1.250"},{"v":-1.25,"d":"-1.250"},{"v":-1.25,"d":"-1.250"},0]
[755,115.06333,"C5H9NO2","nitrocyclopentane",null,7.366475715566235,null,null,"Metacyc",{"$nulls":5},"CPD-8148",{"$nulls":3},"CJSZWOGCKKDSJG-UHFFFAOYSA-N","[O-][N+](=O)C1CCCC1",1.48,1.37,{"v":1,"d":"1.00"},{"v":1.1118157697781168,"d":"1.11"},1,0,0,{"v":0,"d":"0.000"},115.06,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":9.9,"d":"9.90"},{"$nulls":7},{"v":1.37,"d":"1.370"},{"v":1.37,"d":"1.370"},1.324,0]
[756,115.09971,"C6H13NO","Trimethylaminoacetone",null,12.794819459358115,null,null,"Metacyc_HMDB","gamma-butyrobetaine degradation __ carnitine degradation II",{"$nulls":3},"HMDB12296","CPD-5621",{"$nulls":3},"LFWNPKYGVKNNAB-UHFFFAOYSA-N","CC(=O)C[N+](C)(C)C",-4.16,-4.16,{"v":1,"d":"1.00"},{"v":1.5848931899492246E-9,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},116.11,0,1,1,-8.5,{"$nulls":5},{"v":17.8,"d":"17.80"},{"$nulls":7},{"v":-4.17,"d":"-4.170"},{"v":-4.17,"d":"-4.170"},-4.165,0,{"$nulls":8},"Humancyc"]
[757,115.09971,"C6H13NO","hexanamide",null,5.912653490795794,null,null,"Metacyc",{"$nulls":5},"CPD-10099",{"$nulls":3},"ALBYIUDWACNRRB-UHFFFAOYSA-N","CCCCCC(N)=O",0.78,1,{"v":2.5118864308786246E-10,"d":"0.00"},{"v":7.9432822841470548E-9,"d":"0.00"},4,0,0,0.009,115.1,1,1,null,-0.6,{"$nulls":5},{"v":17.1,"d":"17.10"},{"$nulls":7},{"v":1,"d":"1.000"},{"v":1,"d":"1.000"},1.004,0]
[758,116.01096,"C4H4O4","Fumarate",{"v":13.28,"d":"13.28000"},11.733111901298098,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Citrate cycle (TCA cycle)__Oxidative phosphorylation__Arginine and proline metabolism__Glutamate metabolism__Alanine and aspartate metabolism__Arginine and proline metabolism__Tyrosine metabolism__Phenylalanine metabolism","map00020+C00122","C00122",null,"HMDB00134","FUM","110-17-8",5190,3242,"VZCYOOQTPOCHFL-OWOJBTEDSA-N","OC(=O)\\C=C\\C(O)=O",-0.04,-0.34,{"v":0,"d":"0.00"},{"v":1.9999717194989661,"d":"2.00"},2,0,0,0.017,116.01,2,4,{"$nulls":7},{"v":3.5,"d":"3.50"},{"v":4.4,"d":"4.40"},{"$nulls":6},{"v":-3.11,"d":"-3.110"},{"v":-6.31,"d":"-6.310"},-7.063,0,null,"Fumaric acid_trans-Butenedioic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[759,116.01096,"C4H4O4","Maleic acid",{"v":12.09,"d":"12.09000"},11.116721995351234,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Butanoate metabolism__Nicotinate and nicotinamide metabolism","map00650+C01384","C01384",null,"HMDB00176","MALEATE","110-16-7",6653,4198,"VZCYOOQTPOCHFL-UPHRSURJSA-N","OC(=O)\\C=C/C(O)=O",-0.04,-0.63,{"v":0,"d":"0.00"},{"v":1.9992053022228307,"d":"2.00"},2,0,0,0.017,116.01,2,4,{"$nulls":7},{"v":3,"d":"3.00"},{"v":5.9,"d":"5.90"},{"$nulls":6},{"v":-2.6,"d":"-2.600"},{"v":-5.01,"d":"-5.010"},-6.523,0,null,"Maleate_cis-Butenedioic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[760,116.01096,"C4H4O4","Formylpyruvate",null,8.360223105568178,null,null,"KEGG",null,null,"C02150",{"$nulls":6},"YEZSWHPLZBZVLH-UHFFFAOYSA-N","OC(=O)C(=O)CC=O",-0.2,-1.12,{"v":7.953282347242788e-17,"d":"0.00"},{"v":1.9264120457754144,"d":"1.93"},3,0,0,0.009,116.01,1,4,null,-7.1,{"v":-10,"d":"-10.00"},{"$nulls":4},{"v":2.6,"d":"2.60"},{"v":7.9,"d":"7.90"},{"$nulls":6},{"v":-2.98,"d":"-2.980"},{"v":-3.83,"d":"-3.830"},-4.866,0]
[761,116.04082,"C4H8N2S","ADT",null,9.676087415018422,null,null,"KEGG_Metacyc",null,null,"D01584",null,null,"ADT",{"$nulls":4},"NC1=NCCCS1",0.61,-1.99,{"v":0.7597469266479578,"d":"0.76"},{"v":0,"d":"0.00"},0,0,0,0.009,116.04,1,2,null,9.5,{"$nulls":13},{"v":-1.98,"d":"-1.980"},{"v":-1.53,"d":"-1.530"},-0.211,0]
[762,116.04082,"C4H8N2S","allylthiourea",null,10.806339868842018,null,null,"Metacyc",{"$nulls":5},"ALLYLTHIOUREA",{"$nulls":3},"HTKFORQRBXIQHD-UHFFFAOYSA-N","NC(=S)NCC=C",0.42,0.4,{"v":1,"d":"1.00"},{"v":1.9974944073319199,"d":"2.00"},2,0,0,0.017,116.04,2,0,null,32.8,{"$nulls":5},{"v":-3.1,"d":"-3.10"},{"v":6.4,"d":"6.40"},{"$nulls":6},{"v":0.35,"d":"0.350"},{"v":-0.64,"d":"-0.640"},-2.174,0]
[763,116.04735,"C5H8O3","3-Methyl-2-oxobutanoic acid",null,7.492140186162517,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Valine, leucine and isoleucine degradation__Valine, leucine and isoleucine biosynthesis__Pantothenate and CoA biosynthesis","map00280+C00141","C00141","LMFA01020274","HMDB00019","2-KETO-ISOVALERATE","759-05-07",1584,120,"QHKABHOOEWYVLI-UHFFFAOYSA-N","CC(C)C(=O)C(O)=O",1.31,0.94,{"v":1.995262314968883E-19,"d":"0.00"},{"v":0.9999974881198781,"d":"1.00"},2,0,0,0.009,116.05,1,3,null,-9.7,{"$nulls":5},{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-0.81,"d":"-0.810"},{"v":-2.1,"d":"-2.100"},-2.217,0,null,"3-Methyl-2-oxobutyric acid_3-Methyl-2-oxobutanoate_2-Oxo-3-methylbutanoate_2-Oxoisovalerate_2-Oxoisopentanoate_alpha-Ketovaline_2-Ketovaline_2-Keto-3-methylbutyric acid","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[764,116.04735,"C5H8O3","5-Oxopentanoate",null,7.747103525794043,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Lysine degradation","map00310+C03273","C03273","LMFA01060161","HMDB12233","CPD-280",null,2115,null,"VBKPPDYGFUZOAJ-UHFFFAOYSA-N","OC(=O)CCCC=O",-0.11,-0.17,{"v":1.258925411794166e-16,"d":"0.00"},{"v":0.9999808421025533,"d":"1.00"},4,0,0,0.009,116.05,1,3,null,-6.9,{"$nulls":5},{"v":4.3,"d":"4.30"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":-1.31,"d":"-1.310"},{"v":-3.06,"d":"-3.060"},-3.612,0,null,"Glutarate semialdehyde","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[765,116.04735,"C5H8O3","2-Oxopentanoic acid",null,7.2645059293768055,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,"C06255","LMFA01060004","HMDB01865","CPD-3618","1821-02-9",1262,null,"KDVFRMMRZOCFLS-UHFFFAOYSA-N","CCCC(=O)C(O)=O",1.21,0.85,{"v":1.995262314968883E-19,"d":"0.00"},{"v":0.9999974881198781,"d":"1.00"},3,0,0,0.009,116.05,1,3,null,-9.7,{"$nulls":5},{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-0.9,"d":"-0.900"},{"v":-2.2,"d":"-2.200"},-2.315,0,null,"2-Oxovalerate_2-Oxopentanoate_alpha-Ketovaleric acid"]
[766,116.04735,"C5H8O3","3-Oxopentanoic acid",null,7.552252125111498,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,"C02233","LMFA01060005",null,"CPD-7705","10191-25-0",1648,null,"FHSUFDYFOHSYHI-UHFFFAOYSA-N","CCC(=O)CC(O)=O",0.7,0.62,{"v":3.1622776601683796E-17,"d":"0.00"},{"v":0.9999849456468638,"d":"1.00"},3,0,0,0.009,116.05,1,3,null,-7.5,{"$nulls":5},{"v":4.2,"d":"4.20"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":-0.6,"d":"-0.600"},{"v":-2.32,"d":"-2.320"},-2.807,0,null,"3-Oxopentanoate"]
[767,116.04735,"C5H8O3","[FA oxo(5:0)] 4-oxo-pentanoic acid",null,8.038622829231965,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01060006","HMDB00720",null,"123-76-2",39149,2195,"JOOXCMJARBKPKM-UHFFFAOYSA-N","CC(=O)CCC(O)=O",-0.07,-0.13,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":0.9999800478000684,"d":"1.00"},3,0,0,0.009,116.05,1,3,null,-7.3,{"$nulls":5},{"v":4.3,"d":"4.30"},{"v":19.6,"d":"19.60"},{"$nulls":6},{"v":-1.27,"d":"-1.270"},{"v":-3.02,"d":"-3.020"},-3.569,0]
[768,116.04735,"C5H8O3","2-Methylacetoaceticacid",null,7.963844154912525,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB03771","CPD-7707",null,19680,null,"GCXJINGJZAOJHR-UHFFFAOYSA-N","CC(C(C)=O)C(O)=O",0.54,0.46,{"v":3.1622776601683796E-17,"d":"0.00"},{"v":0.9999843098085541,"d":"1.00"},2,0,0,0.009,116.05,1,3,null,-7.5,{"$nulls":5},{"v":4.2,"d":"4.20"},{"v":15.8,"d":"15.80"},{"$nulls":6},{"v":-0.8,"d":"-0.800"},{"v":-2.51,"d":"-2.510"},-2.967,0]
[769,116.04735,"C5H8O3","L-tetrahydro-2-furoic acid",null,8.540542627803575,null,null,"Metacyc",{"$nulls":5},"CPD0-1572",{"$nulls":4},"OC(=O)C1CCCO1",0.08,0.05,{"v":6.309573444801545e-14,"d":"0.00"},{"v":0.9999936904663657,"d":"1.00"},1,0,0,0.009,116.05,1,3,null,-4.2,{"$nulls":5},{"v":3.8,"d":"3.80"},{"$nulls":7},{"v":-1.46,"d":"-1.460"},{"v":-3.03,"d":"-3.030"},-3.299,0]
[770,116.04735,"C5H8O3","ethylpyruvate",null,5.755300590197656,null,null,"Metacyc",{"$nulls":5},"CPD0-2053",{"$nulls":4},"CCOC(=O)C(C)=O",1.38,0.8,{"v":1.9952623149688827E-17,"d":"0.00"},{"v":1.2589253959452396E-8,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},116.05,0,2,null,-7.7,{"$nulls":5},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":0.8,"d":"0.800"},{"v":0.8,"d":"0.800"},0.802,0]
[771,116.04735,"C5H8O3","Methylacetoacetic acid",null,5.9022151879875,null,null,"HMDB",{"$nulls":4},"HMDB00310",null,"105-45-3",null,5299,"WRQNANDWMGAFTP-UHFFFAOYSA-N","COC(=O)CC(C)=O",0.14,0.38,{"v":1.2632722087642403E-16,"d":"0.00"},{"v":0.04986385377897627,"d":"0.05"},3,0,0,{"v":0,"d":"0.0000"},116.12,0,2,null,-6.95,-7.85,{"$nulls":4},10.28,{"$nulls":7},0.378,0.377,0.355,0]
[772,116.05858,"C4H8N2O2","Diacetylhydrazine",null,8.67330941059402,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","map00983+C16622","C16622",{"$nulls":3},"3148-73-0",null,null,"ZLHNYIHIHQEHJQ-UHFFFAOYSA-N","CC(=O)NNC(=O)C",-1.62,-1.62,{"v":2.4131435475971588E-14,"d":"0.00"},{"v":0.08207023632715468,"d":"0.08"},1,0,0,0.017,116.0585775,2,2,null,-4.617416843,{"$nulls":5},10.0527378,12.14793191,{"$nulls":6},{"v":-1.62,"d":"-1.620"},-1.621,-1.652,0,null,"N,N'-Diacetylhydrazine",{"$nulls":6},"hsa","dme"]
[773,116.05858,"C4H8N2O2","formiminoalanine",null,13.766583442437828,null,null,"Metacyc",{"$nulls":5},"CPD-9013",{"$nulls":3},"PYVSCWXYQWXOMA-UHFFFAOYSA-N","CC(NC=N)C(O)=O",-1.83,-2.63,{"v":0.9875672647455576,"d":"0.99"},{"v":0.9999992056723962,"d":"1.00"},2,0,0,0.026,116.06,3,4,null,10.9,{"v":-9.9,"d":"-9.90"},{"$nulls":4},{"v":2.9,"d":"2.90"},{"$nulls":7},{"v":-2.57,"d":"-2.570"},{"v":-2.56,"d":"-2.560"},-2.569,0]
[774,116.08373,"C6H12O2","Hexanoic acid",null,6.621914743789432,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps_HMDB","OxidationofVeryLongChainFattyAcids",null,"C01585","LMFA01010006","HMDB00535","HEXANOATE","142-62-1",5702,111,"FUZZWVXGSFPDMH-UHFFFAOYSA-N","CCCCCC(O)=O",1.81,1.8,{"v":0,"d":"0.00"},{"v":0.9998741233057575,"d":"1.00"},4,0,0,0.009,116.08,1,2,{"$nulls":7},{"v":5.1,"d":"5.10"},{"$nulls":7},{"v":1.26,"d":"1.260"},{"v":-0.48,"d":"-0.480"},-1.567,0,null,"Hexanoate_Hexylic acid_n-Caproic acid"]
[775,116.08373,"C6H12O2","4-Hydroxyhexan-3-one",null,6.072937752480609,null,null,"KEGG_Metacyc",null,null,"C02948",null,null,"CPD-1132","4984-85-4",1866,null,"SKCYVGUCBRYGTE-UHFFFAOYSA-N","CCC(O)C(=O)CC",1.08,1.08,{"v":3.162403552708559e-13,"d":"0.00"},{"v":3.9809530332420853E-5,"d":"0.00"},3,0,0,0.009,116.08,1,2,null,-3.5,-7.9,{"$nulls":4},13.4,18.4,{"$nulls":6},{"v":1.08,"d":"1.080"},{"v":1.08,"d":"1.080"},1.081,0,null,"4-Hydroxy-3-hexanone_Propioin"]
[776,116.08373,"C6H12O2","trans-Cyclohexane-1,2-diol",null,7.7720710573199,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Caprolactam degradation","map00930+C03739","C03739",null,null,"TRANS-CYCLOHEXANE-12-DIOL","1460-57-7",10722,null,"PFURGBBHAOXLIO-PHDIDXHHSA-N","O[C@@H]1CCCC[C@H]1O",0.21,0.21,{"v":1.5886564694473024E-12,"d":"0.00"},{"v":1.3090282613056406E-5,"d":"0.00"},0,0,0,0.017,116.08,2,2,null,-3.1,-3.1,{"$nulls":4},13.9,15.3,{"$nulls":6},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.206,0,null,"trans-1,2-Cyclohexanediol"]
[777,116.08373,"C6H12O2","[FA methyl(5:0)] 4-methyl-pentanoic acid",null,6.944483277445169,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01020076","HMDB00689",null,"646-07-1",null,4191,"FGKJLKRYENPLQH-UHFFFAOYSA-N","CC(C)CCC(O)=O",1.65,1.64,{"v":0,"d":"0.00"},{"v":0.9998741233057575,"d":"1.00"},3,0,0,0.009,116.08,1,2,{"$nulls":7},5.1,{"$nulls":7},{"v":1.1,"d":"1.100"},{"v":-0.63,"d":"-0.630"},-1.725,0]
[778,116.08373,"C6H12O2","[FA methyl(5:0)] 2-methyl-pentanoic acid",null,6.820090421942701,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020074",{"$nulls":5},"OVBFMEVBMNZIBR-UHFFFAOYSA-N","CCCC(C)C(=O)O",1.91,{"v":1.9,"d":"1.90"},{"v":0,"d":"0.00"},{"v":0.9998889749857027,"d":"1.00"},3,0,0,0.009,116.0837296,1,2,{"$nulls":7},5.045469058,{"$nulls":7},1.324,-0.419,-1.482,0]
[779,116.08373,"C6H12O2","[FA methyl(5:0)] 3-methyl-pentanoic acid",null,6.945002080861727,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020075",{"$nulls":5},"IGIDLTISMCAULB-UHFFFAOYSA-N","CCC(C)CC(=O)O",1.65,1.64,{"v":0,"d":"0.00"},{"v":0.9998779734136264,"d":"1.00"},3,0,0,0.009,116.0837296,1,2,{"$nulls":7},5.086507461,{"$nulls":7},1.098,-0.637,-1.726,0]
[780,116.08373,"C6H12O2","[FA ethyl(4:0)] 2-ethyl-butanoic acid",null,6.820593323351265,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020077",{"$nulls":3},410868,null,"OXQGTIUCKGYOAA-UHFFFAOYSA-N","CCC(CC)C(=O)O",1.91,{"v":1.9,"d":"1.90"},{"v":0,"d":"0.00"},{"v":0.9998898842343878,"d":"1.00"},3,0,0,0.009,116.0837296,1,2,{"$nulls":7},5.041897328,{"$nulls":7},1.322,-0.422,-1.483,0]
[781,116.08373,"C6H12O2","[FA dimethyl(4:0)] 2,2-dimethyl-butanoic acid",null,7.021767051915199,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020078",null,null,"595-37-9",38649,null,"VUAXHMVRKOTJKP-UHFFFAOYSA-N","CCC(C)(C)C(=O)O",2.02,2.01,{"v":0,"d":"0.00"},{"v":0.9998998016568487,"d":"1.00"},2,0,0,0.009,116.0837296,1,2,{"$nulls":7},5.000904058,{"$nulls":7},1.403,-0.349,-1.382,0]
[782,116.08373,"C6H12O2","[FA dimethyl(4:0)] 3,3-dimethyl-butanoic acid",null,7.291195116241351,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020079",null,null,"1070-83-3",38647,null,"MLMQPDHYNJCQAO-UHFFFAOYSA-N","CC(C)(C)CC(=O)O",1.51,{"v":1.5,"d":"1.50"},{"v":0,"d":"0.00"},{"v":0.9998789778771631,"d":"1.00"},2,0,0,0.009,116.0837296,1,2,{"$nulls":7},5.082917329,{"$nulls":7},0.951,-0.784,-1.872,0]
[783,116.08373,"C6H12O2","[FA hydroxy(6:0)] 2-hydroxy-hexanal",null,5.998060885018526,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000012",{"$nulls":5},"BRZMRZVKWQWYPJ-UHFFFAOYSA-N","CCCCC(C=O)O",0.78,0.78,{"v":3.9903512098950875E-13,"d":"0.00"},{"v":2.3659134590071745E-5,"d":"0.00"},4,0,0,0.009,116.0837296,1,2,null,-3.399017465,{"v":-7.580623403,"d":"-7.58"},{"$nulls":4},{"v":13.62599087,"d":"13.63"},{"$nulls":7},0.781,0.781,0.781,0]
[784,116.08373,"C6H12O2","[FA hydroxy(6:0)] 4-hydroxy-hexanal",null,6.205743948015315,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000013",{"$nulls":5},"HAPLZPWSLJPZBM-UHFFFAOYSA-N","CCC(CCC=O)O",0.27,0.27,{"v":2.054801573985111E-12,"d":"0.00"},{"v":1.3694967149739924E-5,"d":"0.00"},4,0,0,0.009,116.0837296,1,2,null,-2.687254022,{"v":-6.946415481,"d":"-6.95"},{"$nulls":4},{"v":13.87097372,"d":"13.87"},{"v":15.62758443,"d":"15.63"},{"$nulls":6},0.266,0.266,0.266,0]
[785,116.08373,"C6H12O2","[FA hydroxy(6:0)] 5-hydroxy-hexanal",null,6.238520121824656,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000014",{"$nulls":5},"YRMUTQRWVGDUBW-UHFFFAOYSA-N","CC(CCCC=O)O",0.19,0.19,{"v":2.5587105325201975E-11,"d":"0.00"},{"v":6.2464275686382707E-7,"d":"0.00"},4,0,0,0.009,116.0837296,1,2,null,-1.591980767,{"v":-6.94559338,"d":"-6.95"},{"$nulls":4},{"v":15.20558054,"d":"15.21"},{"v":17.75907019,"d":"17.76"},{"$nulls":6},0.188,0.188,0.188,0]
[786,116.08373,"C6H12O2","[FA hydroxy(6:0)] 6-hydroxy-hexanal",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000015",{"$nulls":5},"FPFTWHJPEMPAGE-UHFFFAOYSA-N",{"$nulls":30},0]
[787,116.08373,"C6H12O2","Isoamyl formate",null,5.370807102494595,null,null,"KEGG",null,null,"C12293",{"$nulls":3},"110-45-2",31726,null,"XKYICAQFSCFURC-UHFFFAOYSA-N","CC(C)CCOC=O",1.48,1.48,{"v":1.5848931924611106E-16,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},116.08,0,1,null,-6.8,{"$nulls":13},{"v":1.49,"d":"1.490"},{"v":1.49,"d":"1.490"},1.485,0]
[788,116.08373,"C6H12O2","Butyl acetate",null,5.444147481065712,null,null,"KEGG",null,null,"C12304",{"$nulls":3},"123-86-4",31328,null,"DKPFZGUDAPQIHT-UHFFFAOYSA-N","CCCCOC(C)=O",1.25,1.25,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},116.08,0,1,null,-7,{"$nulls":13},{"v":1.25,"d":"1.250"},{"v":1.25,"d":"1.250"},1.246,0]
[789,116.08373,"C6H12O2","cis-Cyclohexane-1,2-diol",null,7.7720710573199,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Caprolactam degradation","map00930+C12313","C12313",{"$nulls":4},32329,null,"PFURGBBHAOXLIO-OLQVQODUSA-N","O[C@H]1CCCC[C@H]1O",0.21,0.21,{"v":1.5886564694473024E-12,"d":"0.00"},{"v":1.3090282613056406E-5,"d":"0.00"},0,0,0,0.017,116.08,2,2,null,-3.1,{"v":-3.1,"d":"-3.10"},{"$nulls":4},{"v":13.9,"d":"13.90"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.206,0]
[790,116.09496,"C5H12N2O","5-Aminopentanamide",null,10.942470885016228,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Lysine degradation","map00310+C00990","C00990",null,"HMDB12176","5-AMINOPENTANAMIDE",null,2036,null,"OTIAVLWNTIXJDO-UHFFFAOYSA-N","NCCCCC(N)=O",-0.98,-4.02,{"v":0.8881842304730717,"d":"0.89"},{"v":1.2589253959452396E-8,"d":"0.00"},4,0,0,0.017,116.09,2,2,null,9.9,{"v":-0.6,"d":"-0.60"},{"$nulls":4},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":-4,"d":"-4.000"},{"v":-3.38,"d":"-3.380"},-1.937,0,null,null,"Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[791,116.12012,"C7H16O","heptanol",null,5.364128506289318,null,null,"Metacyc",{"$nulls":5},"CPD-9057",{"$nulls":3},"BBMCTIGTTCKYKF-UHFFFAOYSA-N","CCCCCCCO",1.83,2.14,{"v":9.9999999999e-12,"d":"0.00"},{"v":1.584893167342247E-8,"d":"0.00"},5,0,0,0.009,116.12,1,1,null,-2,{"$nulls":5},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":2.14,"d":"2.140"},{"v":2.14,"d":"2.140"},2.139,0]
[792,116.13135,"C6H16N2","1,6-diaminohexane",null,16.543753795787328,null,null,"Metacyc",{"$nulls":5},"CPD-7992",{"$nulls":3},"NAQMVNRVTILPCV-UHFFFAOYSA-N","NCCCCCCN",-0.11,-6.02,{"v":1.8575308001901676,"d":"1.86"},{"v":0,"d":"0.00"},5,0,0,0.017,116.13,2,2,null,10.5,{"v":9.9,"d":"9.90"},{"$nulls":12},{"v":-6,"d":"-6.000"},{"v":-5.16,"d":"-5.160"},-2.407,0]
[793,117.00621,"C3H3NO4","3-Nitroacrylate",null,11.247549593936892,null,null,"KEGG_Metacyc",null,null,"C02231",null,null,"3-NITROACRYLATE",null,1610,null,"MBNRADMGBBUWJK-OWOJBTEDSA-N","OC(=O)\\C=C\\[N+]([O-])=O",-0.05,-1.09,{"v":1,"d":"1.00"},{"v":1.999999683772334,"d":"2.00"},2,0,0,0.009,117.01,1,4,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":2.5,"d":"2.50"},{"$nulls":7},{"v":-2.94,"d":"-2.940"},{"v":-3.56,"d":"-3.560"},-3.579,0]
[794,117.02483,"C4H7NOS","Homocysteinethiolactone",null,7.6022869929860075,null,null,"HMDB",{"$nulls":4},"HMDB02287",{"$nulls":3},6594,"KIWQWJKWBHZMDT-UHFFFAOYSA-N","NC1CCSC1=O",-0.25,-3.26,{"v":0.059350943102767735,"d":"0.06"},{"v":0,"d":"0.00"},0,0,0,0.009,117.02,1,2,null,7.8,{"v":-6.8,"d":"-6.80"},{"$nulls":12},{"v":-2.5,"d":"-2.500"},{"v":-0.81,"d":"-0.810"},-0.278,0]
[795,117.04259,"C4H7NO3","L-2-Amino-3-oxobutanoic acid",null,9.80771320665338,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Glycine, serine and threonine metabolism","map00260+C03508","C03508","LMFA01060172","HMDB06454","AMINO-OXOBUT",null,6156,35855,"SAUCHDKDCUROAO-VKHMYHEASA-N","CC(=O)[C@H](N)C(O)=O",-3.19,-3.19,{"v":0.015601662241829616,"d":"0.02"},{"v":1.0000630123208103,"d":"1.00"},2,0,0,0.017,117.04,2,4,null,7.2,{"v":-8.1,"d":"-8.10"},{"$nulls":4},{"v":1.9,"d":"1.90"},{"v":13.2,"d":"13.20"},{"$nulls":6},{"v":-3.19,"d":"-3.190"},{"v":-3.53,"d":"-3.530"},{"v":-4.26,"d":"-4.260"},0,null,"L-2-Amino-3-oxobutanoate_L-2-Amino-acetoacetate_(S)-2-Amino-3-oxobutanoic acid","Central","Trypanocyc_TBR","Pbcyc","pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[796,117.04259,"C4H7NO3","L-Aspartate 4-semialdehyde",null,11.085488979261909,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Lysine biosynthesis","map00260+C00441","C00441",null,"HMDB12249","L-ASPARTATE-SEMIALDEHYDE","15106-57-7",6194,null,"HOSWPDPVFBCLSY-VKHMYHEASA-N","N[C@@H](CC=O)C(O)=O",-3.78,-3.79,{"v":0.5,"d":"0.50"},{"v":1.0000049118472276,"d":"1.00"},3,0,0,0.017,117.04,2,4,null,9,{"v":-7.5,"d":"-7.50"},{"$nulls":4},{"v":2,"d":"2.00"},{"v":14.3,"d":"14.30"},{"$nulls":6},{"v":-3.78,"d":"-3.780"},{"v":-3.79,"d":"-3.790"},-4.055,0,null,"Aspartate beta-semialdehyde_L-Aspartic 4-semialdehyde","Central","TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[797,117.04259,"C4H7NO3","3-ketothreonine",null,9.80771320665338,null,null,"Metacyc",{"$nulls":5},"3-K-THR",{"$nulls":3},"SAUCHDKDCUROAO-UHFFFAOYSA-M","CC(=O)C(N)C(O)=O",-2.81,-3.19,{"v":0.015601662241829616,"d":"0.02"},{"v":1.0000630123208103,"d":"1.00"},2,0,0,0.017,117.04,2,4,null,7.2,{"v":-8.1,"d":"-8.10"},{"$nulls":4},{"v":1.9,"d":"1.90"},{"v":13.2,"d":"13.20"},{"$nulls":6},{"v":-3.19,"d":"-3.190"},{"v":-3.53,"d":"-3.530"},{"v":-4.26,"d":"-4.260"},0]
[798,117.04259,"C4H7NO3","succinamate",null,9.716269003185952,null,null,"Metacyc",{"$nulls":5},"CPD-8979","638-32-4",null,null,"JDVPQXZIJDEHAN-UHFFFAOYSA-M","NC(=O)CCC(O)=O",-1.24,-1.29,{"v":2.5118864314464865E-11,"d":"0.00"},{"v":0.9999842307520772,"d":"1.00"},3,0,0,0.017,117.04,2,3,null,-1.6,{"$nulls":5},{"v":4.2,"d":"4.20"},{"v":16.1,"d":"16.10"},{"$nulls":6},{"v":-2.53,"d":"-2.530"},{"v":-4.25,"d":"-4.250"},-4.713,0]
[799,117.04259,"C4H7NO3","Acetylglycine",null,10.308744211989536,null,null,"HMDB",{"$nulls":4},"HMDB00532",{"$nulls":3},5517,"OKJIRPAQVSHGFK-UHFFFAOYSA-N","CC(=O)NCC(O)=O",-1.33,-1.51,{"v":2.5118864314464865E-11,"d":"0.00"},{"v":0.9999939416549457,"d":"1.00"},2,0,0,0.017,117.04,2,3,null,-1.6,{"$nulls":5},{"v":3.8,"d":"3.80"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":-3.06,"d":"-3.060"},{"v":-4.6,"d":"-4.600"},-4.849,0]
[800,117.05383,"C3H7N3O2","Guanidinoacetate",null,16.841190632552852,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Arginine and proline metabolism","map00260+C00581","C00581",null,"HMDB00128","GUANIDOACETIC_ACID","352-97-6",5560,9,"BPMFZUMJYQTVII-UHFFFAOYSA-N","NC(=N)NCC(O)=O",-3.36,-3.52,{"v":0.9993694405124545,"d":"1.00"},{"v":0.9999974881198781,"d":"1.00"},2,0,0,0.034,117.05,4,5,null,12.2,{"v":-3.1,"d":"-3.10"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-3.36,"d":"-3.360"},{"v":-3.36,"d":"-3.360"},-3.361,0,null,"Guanidinoacetic acid_Glycocyamine_N-Amidinoglycine_Guanidoacetic acid","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[801,117.05785,"C8H7N","Indole",null,6.270745689838809,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Tryptophan metabolism__Phenylalanine, tyrosine and tryptophan biosynthesis__Benzoxazinone biosynthesis","map00380+C00463","C00463",null,"HMDB00738","INDOLE","120-72-9",5900,286,"SIKJAQJRHWYJAI-UHFFFAOYSA-N","N1C=CC2=C1C=CC=C2",2.07,2.07,{"v":0,"d":"0.00"},{"v":3.9810715470456727E-8,"d":"0.00"},0,2,0,0.009,117.06,1,0,{"$nulls":7},{"v":16.4,"d":"16.40"},{"$nulls":7},{"v":2.07,"d":"2.070"},{"v":2.07,"d":"2.070"},2.072,0,null,"2,3-Benzopyrrole","Central","TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[802,117.05785,"C8H7N","Phenylacetonitrile",null,5.795738076869022,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Styrene degradation","map00643+C16074","C16074",null,null,"PHENYLACETONITRILE","140-29-4",25979,null,"SUSQOBVLVYHIEX-UHFFFAOYSA-N","N#CCC1=CC=CC=C1",1.52,1.67,{"v":0,"d":"0.00"},{"v":5.011847217534292E-6,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},117.06,0,1,{"$nulls":7},{"v":14.3,"d":"14.30"},{"$nulls":7},{"v":1.67,"d":"1.670"},{"v":1.67,"d":"1.670"},1.669,0,null,"Benzyl cyanide",null,"TBR",null,null,"lma","tcr","hsa","dme"]
[803,117.07898,"C5H11NO2","L-Valine",{"v":10.88,"d":"10.88000"},10.900047731604992,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine degradation__Valine, leucine and isoleucine biosynthesis__Penicillin and cephalosporin biosynthesis__Propanoate metabolism__Pantothenate and CoA biosynthesis","map00280+C00183","C00183",null,"HMDB00883","VAL","72-18-4",6321,35,"KZSNJWFQEVHDMF-BYPYZUCNSA-N","CC(C)[C@H](N)C(O)=O",-2.09,-2.14,{"v":0.7992399910868981,"d":"0.80"},{"v":0.9999994988130175,"d":"1.00"},2,0,0,0.017,117.08,2,3,null,9.6,{"$nulls":5},{"v":2.7,"d":"2.70"},{"$nulls":7},{"v":-2.09,"d":"-2.090"},{"v":-2.09,"d":"-2.090"},-2.179,0,null,"2-Amino-3-methylbutyric acid","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[804,117.07898,"C5H11NO2","Betaine",{"v":10,"d":"10.00000"},10.360748202801457,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C00719","C00719",null,"HMDB00043","BETAINE","107-43-7",17750,287,"KWIUHFFTVRNATP-UHFFFAOYSA-N","C[N+](C)(C)CC([O-])=O",-4.49,-3.88,{"v":1,"d":"1.00"},{"v":1.9999998004738082,"d":"2.00"},2,0,0,{"v":0,"d":"0.000"},117.08,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":2.3,"d":"2.30"},{"$nulls":7},{"v":-3.86,"d":"-3.860"},{"v":-3.86,"d":"-3.860"},-3.861,0,null,"Trimethylaminoacetate_Glycine betaine_N,N,N-Trimethylglycine_Trimethylammonioacetate","Central","Trypanocyc_TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[805,117.07898,"C5H11NO2","5-Aminopentanoate",null,11.255030478830344,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Lysine degradation__Arginine and proline metabolism","map00310+C00431","C00431","LMFA01100040","HMDB03355","5-AMINOPENTANOATE","660-88-8",2037,6902,"JJMDCOVWQOJGCB-UHFFFAOYSA-N","NCCCCC(O)=O",-2.89,-3.18,{"v":0.9406490568972323,"d":"0.94"},{"v":0.9999498837883978,"d":"1.00"},4,0,0,0.017,117.08,2,3,null,10.2,{"$nulls":5},{"v":4.7,"d":"4.70"},{"$nulls":7},{"v":-2.92,"d":"-2.920"},{"v":-2.89,"d":"-2.890"},-2.909,0,null,"5-Aminopentanoic acid_5-Aminovaleric acid","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[806,117.07898,"C5H11NO2","[FA amino(5:0)] 2S-amino-pentanoic acid",null,10.170195417482269,"Central","Amino Acid Metabolism","KEGG_Metacyc_Lipidmaps","Amino Fatty Acids",null,"C01826","LMFA01100041",null,"L-2-AMINOPENTANOIC-ACID","6600-40-4",6278,35949,"SNDPXSYFESPGGJ-BYPYZUCNSA-N","CCC[C@H](N)C(O)=O",-2.01,-2.06,{"v":0.7597469266479578,"d":"0.76"},{"v":0.9999994988130175,"d":"1.00"},3,0,0,0.017,117.08,2,3,null,9.5,{"$nulls":5},{"v":2.7,"d":"2.70"},{"$nulls":7},{"v":-2.01,"d":"-2.010"},{"v":-2.01,"d":"-2.010"},-2.113,0,null,"L-Norvaline_L-2-Aminovaleric acid_L-2-Aminopentanoic acid_(S)-2-Aminopentanoic acid","Central"]
[807,117.07898,"C5H11NO2","4-Methylaminobutyrate",null,11.409307200911867,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Nicotinate and nicotinamide metabolism","map00760+C15987","C15987",null,null,"CPD-124","1119-48-8",null,null,"AOKCDAVWJLOAHG-UHFFFAOYSA-N","CNCCCC(O)=O",-2.79,-3.36,{"v":0.975496632449664,"d":"0.98"},{"v":0.9999601908677748,"d":"1.00"},4,0,0,0.017,117.08,2,3,null,10.6,{"$nulls":5},{"v":4.6,"d":"4.60"},{"$nulls":7},{"v":-2.93,"d":"-2.930"},{"v":-2.9,"d":"-2.900"},-2.904,0,null,"gamma-N-methylaminobutyrate",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[808,117.07898,"C5H11NO2","D-Norvaline",null,10.170195417482269,null,null,"KEGG_Metacyc",null,null,"C01799",null,null,"CPD0-1950","2013-12-09",4217,null,"SNDPXSYFESPGGJ-SCSAIBSYSA-N","CCC[C@@H](N)C(O)=O",-2.01,-2.06,{"v":0.7597469266479578,"d":"0.76"},{"v":0.9999994988130175,"d":"1.00"},3,0,0,0.017,117.08,2,3,null,9.5,{"$nulls":5},2.7,{"$nulls":7},{"v":-2.01,"d":"-2.010"},{"v":-2.01,"d":"-2.010"},-2.113,0,null,"D-2-Aminovaleric acid_D-2-Aminopentanoic acid"]
[809,117.07898,"C5H11NO2","D-Valine",null,10.900047731604992,null,null,"KEGG_Metacyc",null,null,"C06417",null,null,"CPD-3642","640-68-6",4261,null,"KZSNJWFQEVHDMF-SCSAIBSYSA-N","CC(C)[C@@H](N)C(O)=O",-2.09,-2.14,{"v":0.7992399910868981,"d":"0.80"},{"v":0.9999994988130175,"d":"1.00"},2,0,0,0.017,117.08,2,3,null,9.6,{"$nulls":5},2.7,{"$nulls":7},{"v":-2.09,"d":"-2.090"},{"v":-2.09,"d":"-2.090"},-2.179,0,null,"(R)-2-Amino-3-methylbutyric acid"]
[810,117.07898,"C5H11NO2","Amyl nitrite",null,5.177736743403121,null,"Xenobiotics Drugs etc","KEGG_HMDB",null,null,"C07457",null,"HMDB01382",null,"110-46-3",2691,null,"OWFXIOWLTKNBAP-UHFFFAOYSA-N","CC(C)CCON=O",2.16,2.16,{"v":1.584893192435992e-11,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},117.08,0,2,null,-1.8,{"$nulls":13},{"v":2.16,"d":"2.160"},{"v":2.16,"d":"2.160"},2.155,0,null,"Isoamyl nitrite"]
[811,117.07898,"C5H11NO2","[FA amino(5:0)] 4R-aminopentanoic acid",null,11.710746451205146,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA01100021",{"$nulls":5},"ABSTXSZPGHDTAF-SCSAIBSYSA-N","CC(CCC(=O)O)N",-2.7,-3.17,{"v":0.965007099767993,"d":"0.97"},{"v":0.9999577541739486,"d":"1.00"},3,0,0,0.017,117.0789786,2,3,null,10.44055057,{"$nulls":5},{"v":4.625802154,"d":"4.63"},{"$nulls":7},{"v":-2.74,"d":"-2.740"},-2.703,-2.716,0]
[812,117.07898,"C5H11NO2","[FA amino(5:0)] 4S-aminopentanoic acid",null,11.710746451205146,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA01100022",{"$nulls":5},"ABSTXSZPGHDTAF-BYPYZUCNSA-N","CC(CCC(=O)O)N",-2.7,-3.17,{"v":0.965007099767993,"d":"0.97"},{"v":0.9999577541739486,"d":"1.00"},3,0,0,0.017,117.0789786,2,3,null,10.44055057,{"$nulls":5},{"v":4.625802154,"d":"4.63"},{"$nulls":7},{"v":-2.74,"d":"-2.740"},-2.703,-2.716,0]
[813,117.07898,"C5H11NO2","[FA amino(5:0)] 4-amino-pentanoic acid",null,11.710746451205146,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA01100023",{"$nulls":5},"ABSTXSZPGHDTAF-UHFFFAOYSA-N","CC(CCC(=O)O)N",-2.7,-3.17,{"v":0.965007099767993,"d":"0.97"},{"v":0.9999577541739486,"d":"1.00"},3,0,0,0.017,117.0789786,2,3,null,10.44055057,{"$nulls":5},{"v":4.625802154,"d":"4.63"},{"$nulls":7},{"v":-2.74,"d":"-2.740"},-2.703,-2.716,0]
[814,117.07898,"C5H11NO2","2-Amino-2-methylbutanoate",null,11.078320363820627,null,null,"KEGG",null,null,"C03571",{"$nulls":6},"GCHPUFAZSONQIV-UHFFFAOYSA-N","CCC(C)(N)C(O)=O",-2.02,-2.07,{"v":0.8631931113967902,"d":"0.86"},{"v":0.9999994988130175,"d":"1.00"},2,0,0,0.017,117.08,2,3,null,9.8,{"$nulls":5},{"v":2.7,"d":"2.70"},{"$nulls":7},{"v":-2.02,"d":"-2.020"},{"v":-2.02,"d":"-2.020"},-2.084,0]
[815,117.07898,"C5H11NO2","4-methylmorpholine N-Oxide",null,9.582413262009336,null,null,"Metacyc",{"$nulls":5},"CPD0-1961","7529-22-8",null,null,"LFTLOKWAGJYHHR-UHFFFAOYSA-N","C[N+]1([O-])CCOCC1",-0.79,-1.15,{"v":1.0000000794328172,"d":"1.00"},{"v":1.000000000398107,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},117.08,0,2,1,1.9,{"v":-7.5,"d":"-7.50"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":18.4,"d":"18.40"},{"$nulls":7},{"v":-1.15,"d":"-1.150"},{"v":-1.15,"d":"-1.150"},-1.153,0]
[816,117.07898,"C5H11NO2","N,N-dimethyl-&beta;-alanine",null,9.947288125899174,null,null,"Metacyc",{"$nulls":5},"CPD-6142",{"$nulls":4},"CN(C)CCC(O)=O",-2.79,-3.31,{"v":0.7152527510491987,"d":"0.72"},{"v":0.999992056780748,"d":"1.00"},3,0,0,0.009,117.08,1,3,null,9.4,{"$nulls":5},{"v":3.9,"d":"3.90"},{"$nulls":7},{"v":-2.96,"d":"-2.960"},{"v":-2.96,"d":"-2.960"},-3.057,0]
[817,117.07898,"C5H11NO2","1-nitropentane",null,6.376870764663554,null,null,"Metacyc",{"$nulls":5},"CPD-8140",{"$nulls":3},"BVALZCVRLDMXOQ-UHFFFAOYSA-N","CCCCC[N+]([O-])=O",1.89,1.79,{"v":1,"d":"1.00"},{"v":1.3868631798468574,"d":"1.39"},4,0,0,{"v":0,"d":"0.000"},117.08,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":9.2,"d":"9.20"},{"$nulls":7},{"v":1.79,"d":"1.790"},{"v":1.78,"d":"1.780"},1.557,0]
[818,117.07898,"C5H11NO2","N-Methyl-a-aminoisobutyricacid",null,11.85939736851005,null,null,"HMDB",{"$nulls":4},"HMDB02141",{"$nulls":3},6508,"DLAMVQGYEVKIRE-UHFFFAOYSA-N","CNC(C)(C)C(O)=O",-2.32,-2.34,{"v":0.9693465699682845,"d":"0.97"},{"v":0.9999998415107059,"d":"1.00"},2,0,0,0.017,117.08,2,3,null,10.5,{"$nulls":5},{"v":2.2,"d":"2.20"},{"$nulls":7},{"v":-2.32,"d":"-2.320"},{"v":-2.32,"d":"-2.320"},-2.333,0]
[819,117.09021,"C4H11N3O","N-carbamoyldiaminopropane",null,13.83654365849078,null,null,"Metacyc",{"$nulls":5},"N-CARBAMOYLDIAMINOPROPANE",{"$nulls":3},"MXURTTXZWPAHAH-UHFFFAOYSA-O","NCCCNC(N)=O",-1.8,-4.91,{"v":0.8631931114126391,"d":"0.86"},{"v":1.5848929412725076E-7,"d":"0.00"},3,0,0,0.026,117.09,3,2,null,9.8,{"v":-1.8,"d":"-1.80"},{"$nulls":4},{"v":15.8,"d":"15.80"},{"$nulls":7},{"v":-4.89,"d":"-4.890"},{"v":-4.16,"d":"-4.160"},-2.711,0]
[820,117.11536,"C6H15NO","2-Methylcholine",null,14.34634291550728,null,null,"KEGG_Metacyc",null,null,"C02224",null,null,"CPD-639",null,1202,null,"JPKKMFOXWKNEEN-UHFFFAOYSA-N","CC(O)C[N+](C)(C)C",-4.25,-4.25,{"v":1.0000000000005012,"d":"1.00"},{"v":1.5848680739948967E-5,"d":"0.00"},2,0,0,0.008,118.12,1,1,1,-3.3,{"$nulls":5},{"v":13.8,"d":"13.80"},{"$nulls":7},{"v":-4.25,"d":"-4.250"},{"v":-4.25,"d":"-4.250"},-4.246,0]
[821,117.91438,"CHCl3","Chloroform",null,5.9191013588454835,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","carbon tetrachloride degradation I",null,"C13827",null,null,"CPD-843","67-66-3",34628,null,"HEDRZPFGACZZDS-UHFFFAOYSA-N","ClC(Cl)Cl",1.83,1.83,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},117.91,0,0,{"$nulls":15},{"v":1.83,"d":"1.830"},{"v":1.83,"d":"1.830"},1.825,0]
[822,117.93582,"CrH2O4","chromate",null,9.883104953755513,null,null,"Metacyc",{"$nulls":5},"CPD-4422",null,35404,null,"MLRLOWJKLCLSNH-UHFFFAOYSA-M","O[Cr](O)(=O)=O",-2.53,-2.53,{"v":0,"d":"0.00"},{"v":1.5824483765321845E-3,"d":"0.00"},0,0,0,0.017,117.94,2,4,{"$nulls":7},{"v":11.8,"d":"11.80"},{"v":16.2,"d":"16.20"},{"$nulls":6},{"v":-2.53,"d":"-2.530"},{"v":-2.53,"d":"-2.530"},-2.526,0]
[823,117.99023,"C3H2O5","Oxomalonate",null,11.697567355859587,null,null,"KEGG_Metacyc",null,null,"C00830",null,null,"OXOMALONATE","473-90-5",7850,null,"XEEVLJKYYUVTRC-UHFFFAOYSA-N","OC(=O)C(=O)C(O)=O",0.03,-2.75,{"v":0,"d":"0.00"},{"v":1.999999459002302,"d":"2.00"},2,0,0,0.017,117.99,2,5,{"$nulls":7},{"v":1.6,"d":"1.60"},{"v":2.7,"d":"2.70"},{"$nulls":6},{"v":-6.09,"d":"-6.090"},{"v":-7,"d":"-7.000"},-7.033,0,null,"Oxomalonic acid_Ketomalonic acid_Mesoxalic acid"]
[824,118.02009,"C3H6N2OS","N-Nitroso-1,3-thiazolidine",null,6.337732327184607,null,null,"KEGG",null,null,"C11119",{"$nulls":3},"73870-33-4",null,null,"PROHBUGJUQHONA-UHFFFAOYSA-N","O=NN1CCSC1",0.3,0.29,{"v":7.9432760376743888E-7,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},118.02,0,2,null,2.9,{"$nulls":13},{"v":0.31,"d":"0.310"},{"v":0.31,"d":"0.310"},0.305,0,null,"N-Nitrosothiazolidine"]
[825,118.02661,"C4H6O4","Succinate",{"v":12.66,"d":"12.66000"},11.137405193685145,"Central","Carbohydrate Metabolism","KEGG_Metacyc_Lipidmaps_HMDB","Citrate cycle (TCA cycle)__Oxidative phosphorylation__Glutamate metabolism__Alanine and aspartate metabolism__Tyrosine metabolism__Phenylalanine metabolism__gamma-Hexachlorocyclohexane degradation__Glyoxylate and dicarboxylate metabolism","map00020+C00042","C00042","LMFA01170043","HMDB00254","SUC","110-15-6",9304,114,"KDYFGRWQOYBRFD-UHFFFAOYSA-N","OC(=O)CCC(O)=O",-0.4,-0.67,{"v":0,"d":"0.00"},{"v":1.9994950827733298,"d":"2.00"},3,0,0,0.017,118.03,2,4,{"$nulls":7},{"v":3.6,"d":"3.60"},{"v":5.7,"d":"5.70"},{"$nulls":6},{"v":-2.55,"d":"-2.550"},{"v":-5.47,"d":"-5.470"},-7.032,0,null,"Succinic acid_Butanedionic acid_Ethylenesuccinic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[826,118.02661,"C4H6O4","Methylmalonate",{"v":12.82,"d":"12.82000"},10.557517049791656,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism__Valine, leucine and isoleucine degradation__Propanoate metabolism","map00240+C02170","C02170",null,"HMDB00202","CPD-546","516-05-2",6881,3712,"ZIYVHBGGAOATLY-UHFFFAOYSA-N","CC(C(O)=O)C(O)=O",0.21,-0.85,{"v":0,"d":"0.00"},{"v":1.9980083946016056,"d":"2.00"},2,0,0,0.017,118.03,2,4,{"$nulls":7},{"v":2.5,"d":"2.50"},{"v":6.3,"d":"6.30"},{"$nulls":6},{"v":-2.77,"d":"-2.770"},{"v":-4.47,"d":"-4.470"},-5.995,0,null,"Methylmalonic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[827,118.02661,"C4H6O4","Methyl oxalate",null,5.866722400663236,null,null,"KEGG",null,null,"C10900",{"$nulls":3},"553-90-2",null,null,"LOMVENUNSWAXEN-UHFFFAOYSA-N","COC(=O)C(=O)OC",0.49,0.49,{"v":1e-17,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},118.03,0,2,null,-8,{"$nulls":13},{"v":0.5,"d":"0.500"},{"v":0.5,"d":"0.500"},0.495,0]
[828,118.02661,"C4H6O4","2-keto-4-hydroxybutyrate",null,9.136704463350716,null,null,"Metacyc",{"$nulls":5},"CPD0-1310",{"$nulls":3},"PUWWONYMIXRVQF-UHFFFAOYSA-M","OCCC(=O)C(O)=O",-0.37,-1.2,{"v":3.162277859684611e-12,"d":"0.00"},{"v":0.9999993704712637,"d":"1.00"},3,0,0,0.017,118.03,2,4,null,-2.5,{"v":-9.7,"d":"-9.70"},{"$nulls":4},{"v":2.9,"d":"2.90"},{"v":15.8,"d":"15.80"},{"v":17.2,"d":"17.20"},{"$nulls":5},{"v":-3.06,"d":"-3.060"},{"v":-4,"d":"-4.000"},-4.043,0]
[829,118.02661,"C4H6O4","D,L-malic semialdehyde",null,9.78820526033335,null,null,"Metacyc","carnitine degradation III",{"$nulls":4},"CPD-5682",{"$nulls":3},"QWHDXIUUXWGQME-UHFFFAOYSA-M","OC(CC(O)=O)C=O",-1.52,-1.44,{"v":3.16252884881053e-13,"d":"0.00"},{"v":1.0000152275820966,"d":"1.00"},3,0,0,0.017,118.03,2,4,null,-3.5,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":3.8,"d":"3.80"},{"v":13.7,"d":"13.70"},{"v":14.8,"d":"14.80"},{"$nulls":5},{"v":-2.96,"d":"-2.960"},{"v":-4.53,"d":"-4.530"},-4.792,0]
[830,118.02661,"C4H6O4","Erythrono-1-4-lactone",null,8.983133016705166,null,null,"HMDB",{"$nulls":4},"HMDB00349",{"$nulls":3},5338,"SGMJBNSHAZVGMC-PWNYCUMCSA-N","O[C@@H]1COC(=O)[C@@H]1O",-1.48,-1.48,{"v":3.013471772306751e-13,"d":"0.00"},{"v":0.002001289070729323,"d":"0.00"},0,0,0,0.017,118.03,2,3,null,-3.6,{"v":-4.3,"d":"-4.30"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":11.7,"d":"11.70"},{"v":14,"d":"14.00"},{"$nulls":6},{"v":-1.49,"d":"-1.490"},{"v":-1.49,"d":"-1.490"},-1.486,0]
[831,118.02661,"C4H6O4","Threonolactone",null,8.983133016705166,null,null,"HMDB",{"$nulls":4},"HMDB00940",{"$nulls":3},5888,"SGMJBNSHAZVGMC-STHAYSLISA-N","O[C@H]1COC(=O)[C@@H]1O",-1.48,-1.48,{"v":3.013471772306751e-13,"d":"0.00"},{"v":0.002001289070729323,"d":"0.00"},0,0,0,0.017,118.03,2,3,null,-3.6,{"v":-4.3,"d":"-4.30"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":11.7,"d":"11.70"},{"v":14,"d":"14.00"},{"$nulls":6},{"v":-1.49,"d":"-1.490"},{"v":-1.49,"d":"-1.490"},-1.486,0]
[832,118.03784,"C3H6N2O3","Allophanic acid, methyl ester",null,8.073996427258551,null,null,"KEGG",null,null,"C10899",{"$nulls":3},"761-89-7",null,null,"ICYIIEFSHYSYRV-UHFFFAOYSA-N","COC(=O)NC(N)=O",-0.76,-0.76,{"v":2.5118864315095717E-19,"d":"0.00"},{"v":0.024503367590146728,"d":"0.02"},1,0,0,0.017,118.04,2,2,null,-9.6,{"$nulls":5},{"v":10.6,"d":"10.60"},{"v":19.4,"d":"19.40"},{"$nulls":6},{"v":-0.76,"d":"-0.760"},{"v":-0.76,"d":"-0.760"},-0.766,0]
[833,118.03784,"C3H6N2O3","N-carbamoylglycine",null,11.756287265314226,null,null,"Metacyc",{"$nulls":5},"N-CARBAMOYLGLYCINE",{"$nulls":3},"KZVRXPPUJQRGFN-UHFFFAOYSA-M","NC(=O)NCC(O)=O",-1.52,-1.9,{"v":1.9952623149649015E-12,"d":"0.00"},{"v":0.9999972778679702,"d":"1.00"},2,0,0,0.025,118.04,3,3,null,-2.7,{"$nulls":5},{"v":3.6,"d":"3.60"},{"v":14.9,"d":"14.90"},{"$nulls":6},{"v":-3.52,"d":"-3.520"},{"v":-4.99,"d":"-4.990"},-5.185,0]
[834,118.04187,"C8H6O","Benzofuran",null,5.805491038845173,null,null,"KEGG",null,null,"C14512",{"$nulls":3},"271-89-6",34570,null,"IANQTJSKSUMEQM-UHFFFAOYSA-N","c1cc2ccccc2o1",2.13,2.13,{"v":3.9810717055333844E-13,"d":"0.00"},{"v":0,"d":"0.00"},0,2,0,{"v":0,"d":"0.000"},118.04,0,0,null,-3.4,{"$nulls":13},{"v":2.13,"d":"2.130"},{"v":2.13,"d":"2.130"},2.132,0]
[835,118.045236,"C5H10OS","3-dimethylsulfoniopropionaldehyde",null,8.679210611630582,null,null,"Metacyc","dimethylsulfoniopropionate biosynthesis I (Wollastonia) __ dimethylsulfoniopropionate biosynthesis II (Spartina)",{"$nulls":4},"CPD-10472",{"$nulls":3},"OISJAAYQHIBAQP-UHFFFAOYSA-N","C[S+](C)CCC=O",-1.09,-0.62,{"v":1,"d":"1.00"},{"v":5.011847217534292E-6,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},119.05,0,1,1,-7,{"$nulls":5},{"v":14.3,"d":"14.30"},{"$nulls":7},{"v":-0.63,"d":"-0.630"},{"v":-0.63,"d":"-0.630"},-0.625,0]
[836,118.0531,"C7H6N2","Benzimidazole",null,6.051903469528686,null,null,"KEGG_Metacyc",null,null,"C02009",null,null,"BENZIMIDAZOLE","51-17-2",3028,null,"HYZJCKYKOHLVJF-UHFFFAOYSA-N","c1nc2ccccc2n1",1.48,1.47,{"v":1.2589254528310985E-7,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},117.05,0,2,null,2.1,{"v":-4.7,"d":"-4.70"},{"$nulls":12},{"v":1.48,"d":"1.480"},{"v":1.48,"d":"1.480"},1.482,0]
[837,118.06299,"C5H10O3","5-Hydroxypentanoate",null,8.37555542387175,null,"Lipids: Fatty Acyls","KEGG_Metacyc_Lipidmaps","Fatty Acids and Conjugates",null,"C02804","LMFA01050010",null,"5-HYDROXYPENTANOATE",null,2080,null,"PHOJOSOUIAQEDH-UHFFFAOYSA-N","OCCCCC(O)=O",-0.07,-0.1,{"v":9.9999999999e-12,"d":"0.00"},{"v":0.9999602034570287,"d":"1.00"},4,0,0,0.017,118.06,2,3,null,-2,{"$nulls":5},{"v":4.6,"d":"4.60"},{"v":16.9,"d":"16.90"},{"$nulls":6},{"v":-1.03,"d":"-1.030"},{"v":-2.8,"d":"-2.800"},-3.546,0]
[838,118.06299,"C5H10O3","[FA hydroxy(5:0)] 2-hydroxy-pentanoic acid",null,8.345382037946033,null,"Lipids: Fatty Acyls","Metacyc_Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01050007","HMDB01863","CPD-12252",{"$nulls":3},"JRHWHSJDIILJAT-UHFFFAOYSA-N","CCCC(O)C(O)=O",{"v":0.5,"d":"0.50"},0.41,{"v":1.5848931924608597E-13,"d":"0.00"},{"v":0.999992422751587,"d":"1.00"},3,0,0,0.017,118.06,2,3,null,-3.8,{"$nulls":5},4.1,14.3,{"$nulls":6},{"v":-0.88,"d":"-0.880"},{"v":-2.58,"d":"-2.580"},-3.014,0]
[839,118.06299,"C5H10O3","[FA hydroxy(5:0)] 3-hydroxy-pentanoic acid",null,8.58696111514522,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01050008","HMDB00531",{"$nulls":3},5516,"REKYPYSUBKSCAT-UHFFFAOYSA-N","CCC(O)CC(O)=O",0.14,0.1,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":0.9999606920547572,"d":"1.00"},3,0,0,0.017,118.06,2,3,null,-2.8,{"$nulls":5},{"v":4.6,"d":"4.60"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-0.85,"d":"-0.850"},{"v":-2.63,"d":"-2.630"},-3.344,0]
[840,118.06299,"C5H10O3","[FA hydroxy(5:0)] 4-hydroxy-pentanoic acid",null,8.76199491118137,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050009",{"$nulls":3},384413,null,"FMHKPLXYWVCLME-UHFFFAOYSA-N","CC(CCC(=O)O)O",-0.1,-0.13,{"v":3.0373587811147105E-12,"d":"0.00"},{"v":0.9999610416133883,"d":"1.00"},3,0,0,0.017,118.0629942,2,3,null,-2.517503905,{"$nulls":5},{"v":4.592983402,"d":"4.59"},{"v":15.6720905,"d":"15.67"},{"$nulls":6},-1.055,-2.831,-3.574,0]
[841,118.06299,"C5H10O3","2-Methyl-3-hydroxybutyricacid",null,8.953875572143826,null,null,"HMDB",{"$nulls":4},"HMDB00354",null,"473-86-9",null,3786,"VEXDRERIMPLZLU-UHFFFAOYSA-N","CC(O)C(C)C(O)=O",0.16,0.12,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":0.9999688794103492,"d":"1.00"},2,0,0,0.017,118.06,2,3,null,-2.8,{"$nulls":5},{"v":4.5,"d":"4.50"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-0.87,"d":"-0.870"},{"v":-2.64,"d":"-2.640"},-3.328,0]
[842,118.06299,"C5H10O3","2-Ethylhydracrylicacid",null,8.554104051923675,null,null,"HMDB",{"$nulls":4},"HMDB00396",{"$nulls":3},3785,"ZMZQVAUJTDKQGE-UHFFFAOYSA-N","CCC(CO)C(O)=O",0.18,0.14,{"v":1.9952623149649015E-12,"d":"0.00"},{"v":0.9999686944510328,"d":"1.00"},3,0,0,0.017,118.06,2,3,null,-2.7,{"$nulls":5},{"v":4.5,"d":"4.50"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-0.84,"d":"-0.840"},{"v":-2.61,"d":"-2.610"},{"v":-3.3,"d":"-3.300"},0]
[843,118.06299,"C5H10O3","2-Hydroxy-3-methylbutyricacid",null,8.769686519584374,null,null,"HMDB",{"$nulls":4},"HMDB00407",{"$nulls":3},5396,"NGEWQZIDQIYUNV-BYPYZUCNSA-N","CC(C)[C@H](O)C(O)=O",0.42,0.33,{"v":1.2589254117940078E-13,"d":"0.00"},{"v":0.9999953541236214,"d":"1.00"},2,0,0,0.017,118.06,2,3,null,-3.9,{"$nulls":5},{"v":4.1,"d":"4.10"},{"v":14.1,"d":"14.10"},{"$nulls":6},{"v":-0.96,"d":"-0.960"},{"v":-2.66,"d":"-2.660"},-3.094,0]
[844,118.06299,"C5H10O3","3-Hydroxy-2-methyl-[S-(R-R)]-butanoicacid",null,8.953875572143826,null,null,"HMDB",{"$nulls":4},"HMDB00410",{"$nulls":3},5399,"VEXDRERIMPLZLU-QWWZWVQMSA-N","C[C@@H](O)[C@@H](C)C(O)=O",0.16,0.12,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":0.9999688794103492,"d":"1.00"},2,0,0,0.017,118.06,2,3,null,-2.8,{"$nulls":5},{"v":4.5,"d":"4.50"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-0.87,"d":"-0.870"},{"v":-2.64,"d":"-2.640"},-3.328,0]
[845,118.06299,"C5H10O3","Erythronilicacid",null,8.953875572143826,null,null,"HMDB",{"$nulls":4},"HMDB00642",{"$nulls":3},5615,"VEXDRERIMPLZLU-DMTCNVIQSA-N","C[C@H](O)[C@@H](C)C(O)=O",0.16,0.12,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":0.9999688794103492,"d":"1.00"},2,0,0,0.017,118.06,2,3,null,-2.8,{"$nulls":5},{"v":4.5,"d":"4.50"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":-0.87,"d":"-0.870"},{"v":-2.64,"d":"-2.640"},-3.328,0]
[846,118.06299,"C5H10O3","3-Hydroxyisovalericacid",null,9.164008379389461,null,"Lipids: Fatty Acyls","HMDB",{"$nulls":4},"HMDB00754",{"$nulls":3},5722,"AXFYFNCPONWUHW-UHFFFAOYSA-N","CC(C)(O)CC(O)=O",-0.11,-0.14,{"v":1.9952623149649015E-12,"d":"0.00"},{"v":0.9999605889747868,"d":"1.00"},2,0,0,0.017,118.06,2,3,null,-2.7,{"$nulls":5},{"v":4.6,"d":"4.60"},{"v":15.4,"d":"15.40"},{"$nulls":6},{"v":-1.1,"d":"-1.100"},{"v":-2.87,"d":"-2.870"},-3.586,0]
[847,118.06299,"C5H10O3","2-Hydroxy-2-methylbutyricacid",null,8.718815233518487,null,null,"HMDB",{"$nulls":4},"HMDB01987",{"$nulls":3},6416,"MBIQENSCDNJOIY-UHFFFAOYSA-N","CCC(C)(O)C(O)=O",0.48,0.39,{"v":1.2589254117940078E-13,"d":"0.00"},{"v":0.9999953541236214,"d":"1.00"},2,0,0,0.017,118.06,2,3,null,-3.9,{"$nulls":5},{"v":4.1,"d":"4.10"},{"v":14.1,"d":"14.10"},{"$nulls":6},{"v":-0.93,"d":"-0.930"},{"v":-2.62,"d":"-2.620"},-3.028,0]
[848,118.06299,"C5H10O3","4-Hydroxyisovalericacid",null,8.80234994108086,null,null,"HMDB",{"$nulls":4},"HMDB02011",{"$nulls":3},6434,"ZGYGEPZZMAXSKH-UHFFFAOYSA-N","CC(CO)CC(O)=O",-0.15,-0.18,{"v":2.5118864315032726E-12,"d":"0.00"},{"v":0.9999605070954408,"d":"1.00"},3,0,0,0.017,118.06,2,3,null,-2.6,{"$nulls":5},{"v":4.6,"d":"4.60"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-1.11,"d":"-1.110"},{"v":-2.89,"d":"-2.890"},-3.626,0]
[849,118.07423,"C4H10N2O2","L-2,4-Diaminobutanoate",null,16.379459193061482,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C03283","C03283",null,"HMDB02362","CPD-470","1758-80-1",6154,null,"OGNSCSPNOLGXSM-VKHMYHEASA-N","NCC[C@H](N)C(O)=O",-4.24,-7.12,{"v":1.1186108097823584,"d":"1.12"},{"v":0.999999683772334,"d":"1.00"},3,0,0,0.025,118.07,3,4,null,10.3,{"v":8.3,"d":"8.30"},{"$nulls":4},{"v":2.5,"d":"2.50"},{"$nulls":7},{"v":-6.69,"d":"-6.690"},{"v":-5.06,"d":"-5.060"},-4.241,0,null,"alpha,gamma-Diaminobutyrate_L-2,4-Diaminobutyrate","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[850,118.07423,"C4H10N2O2","3-Methylamino-L-alanine",null,14.31353028623267,null,null,"KEGG",null,null,"C08291",{"$nulls":3},"15920-93-1",null,null,"UJVHVMNGOZXSOZ-VKHMYHEASA-N","CNC[C@H](N)C(O)=O",-3.91,-6.58,{"v":0.8921495158410353,"d":"0.89"},{"v":0.99999990000001,"d":"1.00"},3,0,0,0.025,118.07,3,4,null,9.9,{"v":6.6,"d":"6.60"},{"$nulls":4},{"v":2,"d":"2.00"},{"$nulls":7},{"v":-5.02,"d":"-5.020"},{"v":-3.95,"d":"-3.950"},-3.934,0]
[851,118.07423,"C4H10N2O2","L-threonine amide",null,9.738262034095563,null,null,"Metacyc",{"$nulls":5},"CPD0-1351",{"$nulls":3},"PZUOEYPTQJILHP-STYMGOOTSA-O","CC(O)C(N)C(N)=O",-2.07,-5.03,{"v":0.07358755611883754,"d":"0.07"},{"v":2.0350690493755774E-6,"d":"0.00"},2,0,0,0.025,118.07,3,3,null,7.9,{"v":-2.9,"d":"-2.90"},{"v":-5.3,"d":"-5.30"},{"$nulls":3},{"v":14.7,"d":"14.70"},{"v":16.4,"d":"16.40"},{"$nulls":6},{"v":-4.35,"d":"-4.350"},{"v":-2.66,"d":"-2.660"},-2.051,0]
[852,118.07825,"C9H10","alpha-Methylstyrene",null,5.354545335697407,null,null,"KEGG",null,null,"C14395",{"$nulls":3},"98-83-9",null,null,"XYLMUPLGERFSHI-UHFFFAOYSA-N","CC(=C)c1ccccc1",3.01,3.01,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},118.08,0,0,{"$nulls":15},{"v":3.01,"d":"3.010"},{"v":3.01,"d":"3.010"},3.009,0,null,"1-Methyl-1-phenylethylene_2-Phenylpropene"]
[853,118.11061,"C5H14N2O","N-hydroxycadaverine",null,11.272998140139968,null,null,"Metacyc",{"$nulls":5},"CPD-11953",null,50440,null,null,"NCCCCCNO",-0.52,-4.89,{"v":0.9407749335964867,"d":"0.94"},{"v":7.943281716285494E-8,"d":"0.00"},5,0,0,0.025,118.11,3,3,null,10.2,{"v":5.1,"d":"5.10"},{"v":-2.3,"d":"-2.30"},{"$nulls":3},{"v":16.1,"d":"16.10"},{"$nulls":7},{"v":-3.45,"d":"-3.450"},{"v":-2.9,"d":"-2.900"},-1.517,0]
[854,118.89492,"Sn","Sn2+",null,9.805724096791344,null,null,"Metacyc",{"$nulls":5},"CPD-1490",null,30475,null,"IUTCEZPPWBHGIX-UHFFFAOYSA-N","[Sn++]",-0.5,-0.5,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},119.9,0,0,1,{"$nulls":14},{"v":-0.5,"d":"-0.500"},{"v":-0.5,"d":"-0.500"},{"v":-0.5,"d":"-0.500"},0]
[855,118.9177,"[MnO4]-","Permanganate",null,7.479962207063651,null,null,"HMDB",{"$nulls":4},"HMDB01417",{"$nulls":4},"NPDODHDPVPPRDJ-UHFFFAOYSA-N","[O-][Mn](=O)(=O)=O",-2.34,-2.34,{"v":0,"d":"0.00"},{"v":1.003965285619152,"d":"1.00"},0,0,0,{"v":0,"d":"0.000"},118.92,0,4,{"$nulls":6},{"v":1,"d":"1.00"},{"v":11.4,"d":"11.40"},{"$nulls":7},{"v":-2.34,"d":"-2.340"},{"v":-2.34,"d":"-2.340"},-2.342,0]
[857,119.02186,"C3H5NO4","beta-Nitropropanoate",null,10.64230390353263,"Central","Amino Acid Metabolism","KEGG_Metacyc","beta-Alanine metabolism","map00410+C05669","C05669",null,null,"CPD-8147","504-88-1",10434,null,"WBLZUCOIBUDNBV-UHFFFAOYSA-N","OC(=O)CC[N+]([O-])=O",-0.27,-0.68,{"v":1,"d":"1.00"},{"v":2.5573096385039586,"d":"2.56"},3,0,0,0.008,119.02,1,4,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":3.3,"d":"3.30"},{"v":8.9,"d":"8.90"},{"$nulls":6},{"v":-2.45,"d":"-2.450"},{"v":-3.7,"d":"-3.700"},-4.133,0,null,"beta-Nitropropanoic acid_beta-Nitropropionic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[856,119.02186,"C3H5NO4","Aminomalonate",null,15.128539373723196,null,null,"KEGG_Metacyc_HMDB",null,null,"C00872",null,"HMDB01147","AMINOMALONATE",null,2656,null,"JINBYESILADKFW-UHFFFAOYSA-N","NC(C(O)=O)C(O)=O",-3.56,-3.77,{"v":0.24025307335204216,"d":"0.24"},{"v":1.9999949849905048,"d":"2.00"},2,0,0,0.025,119.02,3,5,null,8.5,{"$nulls":5},{"v":0.5,"d":"0.50"},{"v":3.7,"d":"3.70"},{"$nulls":6},{"v":-5.37,"d":"-5.370"},{"v":-6.81,"d":"-6.810"},{"v":-7.5,"d":"-7.500"},0]
[858,119.02186,"C3H5NO4","3-aci-Nitropropanoate",null,17.045353300289566,null,null,"KEGG_Metacyc",null,null,"C03071",null,null,"CPD-321",null,1673,null,"DCSLGQYKPBZRHI-UHFFFAOYSA-N","OC(=O)C\\C=[N+](/O)[O-]",-1.46,-2.21,{"v":1.00000000000001,"d":"1.00"},{"v":2.9999892057723954,"d":"3.00"},2,0,0,0.017,119.02,2,5,1,-5,{"$nulls":4},{"v":1,"d":"1.00"},{"v":2.9,"d":"2.90"},{"v":4,"d":"4.00"},{"$nulls":6},{"v":-5.12,"d":"-5.120"},{"v":-7,"d":"-7.000"},-7.385,0,null,"3-aci-Nitropropionic acid"]
[859,119.02186,"C3H5NO4","3-nitro-1-propionate",null,10.64230390353263,null,null,"Metacyc",null,null,"C02516",{"$nulls":3},"504-88-1",16348,null,null,"OC(=O)CC[N+]([O-])=O",0.01,-0.68,{"v":1,"d":"1.00"},{"v":2.5573096385039586,"d":"2.56"},3,0,0,0.008,119.02,1,4,1,{"$nulls":5},{"v":1,"d":"1.00"},{"v":3.3,"d":"3.30"},{"v":8.9,"d":"8.90"},{"$nulls":6},{"v":-2.45,"d":"-2.450"},{"v":-3.7,"d":"-3.700"},-4.133,0,null,"3-Nitropropanoate_3-Nitropropionic acid"]
[860,119.02186,"C3H5NO4","N-formyl-N-hydroxy-aminoacetate",null,10.468442392677082,null,null,"Metacyc",{"$nulls":5},"N-FORMYL-N-HYDROXY-AMINOACETATE",{"$nulls":3},"URJHVPKUWOUENU-UHFFFAOYSA-M","ON(CC(O)=O)C=O",-1.56,-1.81,{"v":1.2788780349438536E-15,"d":"0.00"},{"v":1.8631911161384562,"d":"1.86"},2,0,0,0.017,119.02,2,4,null,-5.9,{"v":-7.7,"d":"-7.70"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":8.2,"d":"8.20"},{"$nulls":6},{"v":-3.59,"d":"-3.590"},{"v":-4.88,"d":"-4.880"},-5.786,0]
[861,119.03443,"C4H7O4","[GL] 1-acyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Monoradylglycerols",null,null,"LMGL01010000",{"$nulls":36},0]
[862,119.04049,"C4H9NOS","S-Acetylthioethanolamine",null,7.644143197119243,null,null,"KEGG_Metacyc",null,null,"C03537",null,null,"CPD-1096",null,8942,null,"YBWLIIDAKFNRBL-UHFFFAOYSA-N","CC(=O)SCCN",-0.38,-3.41,{"v":0.3868631798468576,"d":"0.39"},{"v":0,"d":"0.00"},3,0,0,0.008,119.04,1,2,null,8.8,{"v":-6.6,"d":"-6.60"},{"$nulls":12},{"v":-3.24,"d":"-3.240"},{"v":-1.83,"d":"-1.830"},-0.611,0]
[863,119.04049,"C4H9NOS","N-acetylcysteamine",null,7.521042583570475,null,null,"Metacyc",{"$nulls":5},"CPD-10671",{"$nulls":3},"AXFZADXWLMXITO-UHFFFAOYSA-N","CC(=O)NCCS",-0.57,-0.4,{"v":1.0000000024118864E-10,"d":"0.00"},{"v":0.0735875877403492,"d":"0.07"},2,0,0,0.017,119.04,2,1,null,-1,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":10.1,"d":"10.10"},{"v":16.5,"d":"16.50"},{"$nulls":6},{"v":-0.4,"d":"-0.400"},{"v":-0.4,"d":"-0.400"},-0.434,0]
[864,119.05824,"C4H9NO3","L-Threonine",{"v":12.18,"d":"12.18000"},12.658239959627771,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Valine, leucine and isoleucine biosynthesis__Porphyrin and chlorophyll metabolism","map00260+C00188","C00188",null,"HMDB00167","THR","72-19-5",6308,32,"AYFVYJQAPQTCCC-GBXIJSLDSA-N","C[C@@H](O)[C@H](N)C(O)=O",-3.61,-3.62,{"v":0.5000000000012589,"d":"0.50"},{"v":1.000000841509706,"d":"1.00"},2,0,0,0.025,119.06,3,4,null,9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":15,"d":"15.00"},{"$nulls":6},{"v":-3.61,"d":"-3.610"},{"v":-3.62,"d":"-3.620"},-3.876,0,null,"2-Amino-3-hydroxybutyric acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[865,119.05824,"C4H9NO3","L-Homoserine",{"v":12.42,"d":"12.42000"},13.012291026313829,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Methionine metabolism__Lysine biosynthesis__Sulfur metabolism","map00260+C00263","C00263",null,"HMDB00719","HOMO-SER","672-15-1",6246,288,"UKAUYVFTDYCKQA-VKHMYHEASA-N","N[C@@H](CCO)C(O)=O",-3.96,-3.98,{"v":0.6131368201571237,"d":"0.61"},{"v":0.9999999674032312,"d":"1.00"},3,0,0,0.025,119.06,3,4,null,9.2,{"v":-2.4,"d":"-2.40"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":15.9,"d":"15.90"},{"$nulls":6},{"v":-3.96,"d":"-3.960"},{"v":-3.97,"d":"-3.970"},-4.171,0,null,"2-Amino-4-hydroxybutyric acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[866,119.05824,"C4H9NO3","L-Allothreonine",null,12.658239959627771,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism","map00260+C05519","C05519",null,"HMDB04041","L-ALLO-THREONINE","28954-12-3",6174,3245,"AYFVYJQAPQTCCC-HRFVKAFMSA-N","C[C@H](O)[C@H](N)C(O)=O",-3.61,-3.62,{"v":0.5000000000012589,"d":"0.50"},{"v":1.000000841509706,"d":"1.00"},2,0,0,0.025,119.06,3,4,null,9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":15,"d":"15.00"},{"$nulls":6},{"v":-3.61,"d":"-3.610"},{"v":-3.62,"d":"-3.620"},-3.876,0,null,"L-allo-Threonine","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[867,119.05824,"C4H9NO3","D-Threonine",null,12.658239959627771,"Central","Amino Acid Metabolism","KEGG_Metacyc",null,null,"C00820",null,null,"D-THREONINE","632-20-2",4254,null,"AYFVYJQAPQTCCC-STHAYSLISA-N","C[C@H](O)[C@@H](N)C(O)=O",-3.61,-3.62,{"v":0.5000000000012589,"d":"0.50"},{"v":1.000000841509706,"d":"1.00"},2,0,0,0.025,119.06,3,4,null,9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":15,"d":"15.00"},{"$nulls":6},{"v":-3.61,"d":"-3.610"},{"v":-3.62,"d":"-3.620"},-3.876,0,null,"D-2-Amino-3-hydroxybutyric acid","Central"]
[868,119.05824,"C4H9NO3","2-Methylserine",null,13.164843287120277,null,null,"KEGG_Metacyc",null,null,"C02115",null,null,"CPD-390","5424-29-3",1216,null,"CDUUKBXTEOFITR-SCSAIBSYSA-N","C[C@@](N)(CO)C(O)=O",-3.59,-3.61,{"v":0.6131368201541426,"d":"0.61"},{"v":1.0000014264013866,"d":"1.00"},2,0,0,0.025,119.06,3,4,null,9.2,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":14.8,"d":"14.80"},{"$nulls":6},{"v":-3.59,"d":"-3.590"},{"v":-3.6,"d":"-3.600"},-3.792,0]
[869,119.05824,"C4H9NO3","4-Amino-3-hydroxybutanoate",null,14.02956242247347,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C03678",null,null,"AMINOBUT-CPD","352-21-6",1780,null,"YQGDEPYYFWUPGO-UHFFFAOYSA-N","NCC(O)CC(O)=O",-4.04,-4.4,{"v":0.7992399910878981,"d":"0.80"},{"v":0.9999886698281962,"d":"1.00"},3,0,0,0.025,119.06,3,4,null,9.6,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":4.1,"d":"4.10"},{"v":14.9,"d":"14.90"},{"$nulls":6},{"v":-4.05,"d":"-4.050"},{"v":-4.04,"d":"-4.040"},-4.125,0,null,"4-Amino-3-hydroxybutanoic acid_gamma-Amino-beta-hydroxybutyric acid_GABOB"]
[870,119.05824,"C4H9NO3","D-Allothreonine",null,12.658239959627771,null,null,"KEGG_Metacyc",null,null,"C12317",null,null,"CPD-10303","24830-94-2",31452,null,"AYFVYJQAPQTCCC-PWNYCUMCSA-N","C[C@@H](O)[C@@H](N)C(O)=O",-3.61,-3.62,{"v":0.5000000000012589,"d":"0.50"},{"v":1.000000841509706,"d":"1.00"},2,0,0,0.025,119.06,3,4,null,9,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":15,"d":"15.00"},{"$nulls":6},{"v":-3.61,"d":"-3.610"},{"v":-3.62,"d":"-3.620"},-3.876,0,null,"D-allo-Threonine"]
[871,119.05824,"C4H9NO3","(-)-erythro-(2R,3R)-dihydroxybutylamide",null,9.349175820729375,null,null,"KEGG",null,null,"C11108",{"$nulls":4},132,null,"LTMJJNPVAMLQGV-UHFFFAOYSA-N","CC(O)C(O)C(N)=O",-1.91,-1.91,{"v":8.943598575002429e-13,"d":"0.00"},{"v":6.313737685664136E-4,"d":"0.00"},2,0,0,0.025,119.06,3,3,null,-3.1,{"v":-4,"d":"-4.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":3},{"v":12.2,"d":"12.20"},{"v":15.1,"d":"15.10"},{"v":16.7,"d":"16.70"},{"$nulls":5},{"v":-1.91,"d":"-1.910"},{"v":-1.91,"d":"-1.910"},-1.909,0,null,"DBA"]
[872,119.05824,"C4H9NO3","2-methyl-L-serine",null,13.164843287120277,null,null,"Metacyc",{"$nulls":5},"2-METHYL-L-SERINE",{"$nulls":3},"CDUUKBXTEOFITR-UHFFFAOYSA-N","CC(N)(CO)C(O)=O",-3.71,-3.61,{"v":0.6131368201541426,"d":"0.61"},{"v":1.0000014264013866,"d":"1.00"},2,0,0,0.025,119.06,3,4,null,9.2,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":14.8,"d":"14.80"},{"$nulls":6},{"v":-3.59,"d":"-3.590"},{"v":-3.6,"d":"-3.600"},-3.792,0]
[873,119.05824,"C4H9NO3","O-methylserine",null,10.272862099254366,null,null,"Metacyc",{"$nulls":5},"CPD0-1507",{"$nulls":3},"KNTFCRCCPLEUQZ-UHFFFAOYSA-N","COCC(N)C(O)=O",-3.34,-3.4,{"v":0.38686317984685936,"d":"0.39"},{"v":0.9999998415107059,"d":"1.00"},3,0,0,0.017,119.06,2,4,null,8.8,{"v":-5.7,"d":"-5.70"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"$nulls":7},{"v":-3.38,"d":"-3.380"},{"v":-3.39,"d":"-3.390"},-3.732,0]
[874,119.05824,"C4H9NO3","3-nitro-2-butanol",null,8.896199480728031,null,null,"Metacyc",{"$nulls":5},"CPD-8151",{"$nulls":3},"OJVOGABFNZDOOZ-UHFFFAOYSA-N","CC(O)C(C)[N+]([O-])=O",0.37,0.16,{"v":1.0000000000007943,"d":"1.00"},{"v":1.9522795884994304,"d":"1.95"},2,0,0,0.008,119.06,1,3,1,-3.1,{"$nulls":4},{"v":1,"d":"1.00"},{"v":7.7,"d":"7.70"},{"v":14.2,"d":"14.20"},{"$nulls":6},{"v":0.16,"d":"0.160"},{"v":-0.02,"d":"-0.020"},-1.175,0]
[875,119.07687,"C5H13NS","DMSP-amine",null,11.88962182670143,null,null,"Metacyc","dimethylsulfoniopropionate biosynthesis II (Spartina)",{"$nulls":4},"CPD-10471",{"$nulls":3},"XTPSFJKQTTVFCK-UHFFFAOYSA-O","C[S+](C)CCCN",-1.14,0.85,{"v":1.9264124438824264,"d":"1.93"},{"v":0,"d":"0.00"},3,0,0,0.008,120.08,1,1,1,10.1,{"$nulls":13},{"v":0.85,"d":"0.850"},{"v":0.85,"d":"0.850"},0.816,0]
[876,119.094629,"C5H13NO2","betaine aldehyde hydrate",null,17.473985339628026,null,null,"KEGG_Metacyc","glycine betaine biosynthesis III (plants)",null,"C07345",null,null,"BETAINE-ALDEHYDE-HYDRATE",{"$nulls":3},"HEHORKLRCFPRON-UHFFFAOYSA-N","C[N+](C)(C)CC(O)O",-5.57,-5.03,{"v":1.0000000000000502,"d":"1.00"},{"v":0.019761790301301083,"d":"0.02"},2,0,0,0.017,120.1,2,2,1,-4.6,{"v":-4.6,"d":"-4.60"},{"$nulls":4},{"v":10.7,"d":"10.70"},{"v":12.7,"d":"12.70"},{"$nulls":6},{"v":-5.03,"d":"-5.030"},{"v":-5.02,"d":"-5.020"},-4.921,0]
[877,119.93451,"CCl2F2","freon 12",null,5.70288307240895,null,null,"KEGG_Metacyc",null,null,"D03789",null,null,"CPD-8223",{"$nulls":3},"PXBRQCKWGAHEHS-UHFFFAOYSA-N","FC(F)(Cl)Cl",2.78,2.42,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},119.93,0,0,{"$nulls":15},{"v":2.42,"d":"2.420"},{"v":2.42,"d":"2.420"},2.421,0]
[878,119.98812,"C3H4O3S","Mercaptopyruvate",null,8.807943371797757,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism","map00270+C00957","C00957",null,"HMDB01368","3-MERCAPTO-PYRUVATE","2464-23-5",6767,6195,"OJOLFAIGOXZBCI-UHFFFAOYSA-N","OC(=O)C(=O)CS",0.29,-0.39,{"v":2.843818604255282e-19,"d":"0.00"},{"v":1.2007592145854982,"d":"1.20"},2,0,0,0.017,119.99,2,3,null,-9.8,{"v":-9.9,"d":"-9.90"},{"$nulls":4},{"v":2.9,"d":"2.90"},{"v":9.6,"d":"9.60"},{"$nulls":6},{"v":-2.25,"d":"-2.250"},{"v":-3.19,"d":"-3.190"},-3.324,0,null,"3-Mercaptopyruvate","Central","Trypanocyc_TBR",null,"pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[879,120.00588,"C3H4O5","2-Hydroxymalonate",null,14.401475339695262,null,null,"KEGG_Metacyc",null,null,"C02287",null,null,"2-HYDROXYMALONATE",null,1163,null,"ROBFUDYVXSDBQM-UHFFFAOYSA-L","OC(C(O)=O)C(O)=O",-1.05,-2.43,{"v":1.2589254117941504E-14,"d":"0.00"},{"v":1.9999765588893037,"d":"2.00"},2,0,0,0.025,120.01,3,5,null,-4.9,{"$nulls":5},{"v":2.2,"d":"2.20"},{"v":4.8,"d":"4.80"},{"v":13.4,"d":"13.40"},{"$nulls":5},{"v":-4.96,"d":"-4.960"},{"v":-7.13,"d":"-7.130"},-8.023,0,null,"Hydroxymalonate_Tartronic acid_Hydroxymalonic acid"]
[880,120.00674,"C4H8S2","1,4-Dithiane",null,6.222122751091626,null,null,"KEGG",null,null,"C01871",{"$nulls":3},"505-29-3",540,null,"LOZWAPSEEHRYPG-UHFFFAOYSA-N","C1CSCCS1",1.07,1.07,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},120.01,0,0,{"$nulls":15},{"v":1.07,"d":"1.070"},{"v":1.07,"d":"1.070"},1.065,0]
[881,120.00674,"C4H8S2","Methyl allyl disulfide",null,5.346490325122814,null,null,"KEGG",null,null,"C08383",{"$nulls":3},"2179-58-0",6854,null,"XNZOTQPMYMCTBZ-UHFFFAOYSA-N","CSSCC=C",2.06,2.06,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},120.01,0,0,{"$nulls":15},{"v":2.06,"d":"2.060"},{"v":2.06,"d":"2.060"},2.056,0,null,"Allyl methyl disulfide"]
[882,120.0245,"C4H8O2S","3-(Methylthio)propionic acid",null,7.373529072636673,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Methionine metabolism","map00270+C08276","C08276",null,"HMDB01527","CPD-7672","646-01-5",1438,6300,"CAOMCZAIALVUPA-UHFFFAOYSA-N","CSCCC(O)=O",0.83,0.81,{"v":0,"d":"0.00"},{"v":0.9999498837883978,"d":"1.00"},3,0,0,0.008,120.02,1,2,{"$nulls":7},{"v":4.7,"d":"4.70"},{"$nulls":7},{"v":-0.05,"d":"-0.050"},{"v":-1.83,"d":"-1.830"},{"v":-2.63,"d":"-2.630"},0,null,"3-Methylthiopropionate","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[883,120.0245,"C4H8O2S","Dimethylsulfonioacetate",null,13.302392170553416,null,null,"KEGG_Metacyc",null,null,"C03392",null,null,"DIMETHYLSULFONIOACETATE",null,4623,null,"PSBDWGZCVUAZQS-UHFFFAOYSA-O","C[S+](C)CC(O)=O",-0.91,-1.84,{"v":1,"d":"1.00"},{"v":0.999999601892988,"d":"1.00"},2,0,0,0.008,121.03,1,2,1,{"$nulls":6},{"v":2.6,"d":"2.60"},{"$nulls":7},{"v":-3.7,"d":"-3.700"},{"v":-4.42,"d":"-4.420"},-4.439,0]
[884,120.0245,"C4H8O2S","sulfolane",null,7.0044931979517555,null,null,"Metacyc",{"$nulls":5},"CPD-3747","126-33-0",null,null,"HXJUTPCZVOIRIF-UHFFFAOYSA-N","O=S1(=O)CCCC1",-0.66,-0.59,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},120.02,0,2,{"$nulls":15},{"v":-0.59,"d":"-0.590"},{"v":-0.59,"d":"-0.590"},-0.591,0]
[885,120.04226,"C4H8O4","D-Erythrose",{"v":10.38,"d":"10.38000"},10.016370819665841,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB",null,null,"C01796",null,"HMDB02649","ERYTHROSE","583-50-6",4113,289,"FMAORJIQYMIRHF-HERZVMAMSA-N","O[C@@H]1COC(O)[C@@H]1O",-1.67,-1.67,{"v":4.567026184409921e-13,"d":"0.00"},{"v":5.069467518748292E-3,"d":"0.01"},0,0,0,0.025,120.04,3,4,null,-3.6,{"v":-3.9,"d":"-3.90"},{"v":-4.4,"d":"-4.40"},{"v":-4.4,"d":"-4.40"},null,null,{"v":11.3,"d":"11.30"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"$nulls":5},{"v":-1.67,"d":"-1.670"},{"v":-1.67,"d":"-1.670"},-1.674,0,null,null,"Central"]
[886,120.04226,"C4H8O4","L-Erythrulose",null,9.02314091462238,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB",null,null,"C02045",null,"HMDB06293","ERYTHRULOSE","533-50-6",6214,null,"UQPHVQVXLPRNCX-UHFFFAOYSA-N","OCC(O)C(=O)CO",-2.01,-2.01,{"v":1.6270829370830812E-12,"d":"0.00"},{"v":5.1133425725948521E-4,"d":"0.00"},3,0,0,0.025,120.04,3,4,null,-3,{"v":-3.3,"d":"-3.30"},{"v":-3.9,"d":"-3.90"},{"v":-8.5,"d":"-8.50"},null,null,{"v":12.3,"d":"12.30"},{"v":14,"d":"14.00"},{"v":15.4,"d":"15.40"},{"v":19.1,"d":"19.10"},{"$nulls":4},{"v":-2.01,"d":"-2.010"},{"v":-2.01,"d":"-2.010"},-2.007,0,null,"L-glycero-Tetrulose","Central"]
[887,120.04226,"C4H8O4","D-Erythrulose",null,9.02314091462238,null,null,"KEGG_Metacyc",null,null,"C02022",null,null,"D-ERYTHRULOSE","496-55-9",4115,null,"UQPHVQVXLPRNCX-GSVOUGTGSA-N","OCC(O)C(=O)CO",-2.01,-2.01,{"v":1.6270829370830812E-12,"d":"0.00"},{"v":5.1133425725948521E-4,"d":"0.00"},3,0,0,0.025,120.04,3,4,null,-3,{"v":-3.3,"d":"-3.30"},{"v":-3.9,"d":"-3.90"},{"v":-8.5,"d":"-8.50"},null,null,{"v":12.3,"d":"12.30"},{"v":14,"d":"14.00"},{"v":15.4,"d":"15.40"},{"v":19.1,"d":"19.10"},{"$nulls":4},{"v":-2.01,"d":"-2.010"},{"v":-2.01,"d":"-2.010"},-2.007,0,null,"D-glycero-Tetrulose"]
[888,120.04226,"C4H8O4","D-Threose",{"v":9.61,"d":"9.61000"},10.016370819665841,null,"Carbohydrate Metabolism","KEGG_Metacyc",null,null,"C06463",null,null,"THREOSE","95-43-2",4255,null,"YTBSYETUWUMLBZ-QWWZWVQMSA-N","O[C@@H]1COC(O)[C@H]1O",-1.67,-1.67,{"v":4.567026184409921e-13,"d":"0.00"},{"v":5.069467518748292E-3,"d":"0.01"},0,0,0,0.025,120.04,3,4,null,-3.6,{"v":-3.9,"d":"-3.90"},{"v":-4.4,"d":"-4.40"},{"v":-4.4,"d":"-4.40"},null,null,{"v":11.3,"d":"11.30"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"$nulls":5},{"v":-1.67,"d":"-1.670"},{"v":-1.67,"d":"-1.670"},-1.674,0,null,"D-threo-Tetrose"]
[889,120.04226,"C4H8O4","(S)-3-4-Dihydroxybutyricacid",null,10.931652837374529,null,null,"HMDB",{"$nulls":4},"HMDB00337",{"$nulls":4},"DZAIOXUZHHTJKN-UHFFFAOYSA-N","OCC(O)CC(O)=O",-1.43,-1.53,{"v":2.0532536465162324E-12,"d":"0.00"},{"v":0.9999925812408811,"d":"1.00"},3,0,0,0.025,120.04,3,4,null,-2.9,{"v":-3.1,"d":"-3.10"},{"$nulls":4},{"v":4.1,"d":"4.10"},{"v":14.3,"d":"14.30"},{"v":15.8,"d":"15.80"},{"$nulls":5},{"v":-2.86,"d":"-2.860"},{"v":-4.54,"d":"-4.540"},-4.946,0]
[890,120.04226,"C4H8O4","2-4-Dihydroxybutanoicacid",null,10.969356854571329,null,null,"HMDB",{"$nulls":4},"HMDB00360",{"$nulls":3},5349,"UFYGCFHQAXXBCF-UHFFFAOYSA-N","OCCC(O)C(O)=O",-1.46,-1.68,{"v":4.139561024765207e-12,"d":"0.00"},{"v":1.0000013976864068,"d":"1.00"},3,0,0,0.025,120.04,3,4,null,-2.4,{"v":-3.8,"d":"-3.80"},{"$nulls":4},{"v":3.7,"d":"3.70"},{"v":14.2,"d":"14.20"},{"v":16,"d":"16.00"},{"$nulls":5},{"v":-3.29,"d":"-3.290"},{"v":-4.78,"d":"-4.780"},-4.981,0]
[891,120.04226,"C4H8O4","4-Deoxyerythronicacid",null,11.115373711870124,null,null,"HMDB",{"$nulls":4},"HMDB00498",{"$nulls":3},5484,"LOUGYXZSURQALL-PWNYCUMCSA-N","C[C@@H](O)[C@@H](O)C(O)=O",-1.1,-1.34,{"v":8.574239691716667e-13,"d":"0.00"},{"v":1.0000465332627575,"d":"1.00"},2,0,0,0.025,120.04,3,4,null,-3.1,{"v":-4.2,"d":"-4.20"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":13.3,"d":"13.30"},{"v":15.4,"d":"15.40"},{"$nulls":5},{"v":-2.97,"d":"-2.970"},{"v":-4.43,"d":"-4.430"},-4.625,0]
[892,120.04226,"C4H8O4","4-Deoxythreonicacid",null,11.115373711870124,null,null,"HMDB",{"$nulls":4},"HMDB02453",{"$nulls":3},6686,"LOUGYXZSURQALL-GBXIJSLDSA-N","C[C@@H](O)[C@H](O)C(O)=O",-1.1,-1.34,{"v":8.574239691716667e-13,"d":"0.00"},{"v":1.0000465332627575,"d":"1.00"},2,0,0,0.025,120.04,3,4,null,-3.1,{"v":-4.2,"d":"-4.20"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":13.3,"d":"13.30"},{"v":15.4,"d":"15.40"},{"$nulls":5},{"v":-2.97,"d":"-2.970"},{"v":-4.43,"d":"-4.430"},-4.625,0]
[893,120.04226,"C4H8O4","A-b-Dihydroxyisobutyricacid",null,11.09888443646568,null,null,"HMDB",{"$nulls":4},"HMDB02601",{"$nulls":3},6723,"DGADNPLBVRLJGD-UHFFFAOYSA-N","CC(O)(CO)C(O)=O",-1.09,-1.34,{"v":6.940530789278116e-13,"d":"0.00"},{"v":1.000046636342728,"d":"1.00"},2,0,0,0.025,120.04,3,4,null,-3.2,{"v":-4.2,"d":"-4.20"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":13.3,"d":"13.30"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":-2.99,"d":"-2.990"},{"v":-4.43,"d":"-4.430"},{"v":-4.61,"d":"-4.610"},0]
[894,120.0436,"C5H4N4","Purine",null,7.333515647831553,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","purine degradation III (anaerobic) __ purine degradation II (anaerobic)",null,"C00465",null,"HMDB01366","PURINE","120-73-0",8639,6193,"KDCGOANMDULRCW-UHFFFAOYSA-N","N1C=NC2=C1C=NC=N2",-0.34,-1.07,{"v":1.5848806632492159E-5,"d":"0.00"},{"v":0.3338605754168776,"d":"0.33"},0,2,0,0.008,120.04,1,3,null,4.2,{"v":-0.9,"d":"-0.90"},{"v":-8.7,"d":"-8.70"},{"$nulls":3},{"v":9.3,"d":"9.30"},{"$nulls":7},{"v":-0.36,"d":"-0.360"},{"v":-0.34,"d":"-0.340"},-0.491,0,null,null,"Central",{"$nulls":5},"Humancyc",null,"Yeastcyc"]
[895,120.05349,"C3H8N2O3","serine hydroxamate",null,10.838620604500308,null,null,"Metacyc",{"$nulls":5},"CPD0-1378",{"$nulls":3},"LELJBJGDDGUFRP-UHFFFAOYSA-O","NC(CO)C(=O)NO",-2.9,-5.42,{"v":0.024503367551923415,"d":"0.02"},{"v":0.6131376270700004,"d":"0.61"},2,0,0,0.033,120.05,4,4,null,7.4,{"v":-2.8,"d":"-2.80"},{"v":-5.6,"d":"-5.60"},{"$nulls":3},{"v":8.8,"d":"8.80"},{"v":15.1,"d":"15.10"},{"v":16.9,"d":"16.90"},{"$nulls":5},{"v":-4.39,"d":"-4.390"},{"v":-2.81,"d":"-2.810"},-2.924,0]
[896,120.05752,"C8H8O","Phenylacetaldehyde",null,5.699078170789296,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Phenylalanine metabolism__Styrene degradation","map00360+C00601","C00601",null,"HMDB06236","PHENYLACETALDEHYDE","122-78-1",8084,null,"DTUQWGWMVIHBKE-UHFFFAOYSA-N","O=CCc1ccccc1",1.45,1.45,{"v":9.999999999999999e-17,"d":"0.00"},{"v":9.9999900000099985E-7,"d":"0.00"},2,1,0,{"v":0,"d":"0.000"},120.06,0,1,null,-7,{"$nulls":5},{"v":15,"d":"15.00"},{"$nulls":7},{"v":1.45,"d":"1.450"},{"v":1.45,"d":"1.450"},1.452,0,null,"alpha-Tolualdehyde","Central","TBR",null,"PfApicyc_pfa","lma","tcr","hsa","dme","Yeastcyc","Ecocyc"]
[897,120.05752,"C8H8O","4-Hydroxystyrene",null,5.862775517219786,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Phenylpropanoid biosynthesis","map00940+C05627","C05627",null,"HMDB04072","CPD-1075","2628-17-3",1883,7012,"FUGYGGDSWSUORM-UHFFFAOYSA-N","Oc1ccc(C=C)cc1",2.41,2.41,{"v":1.2589254117941647E-15,"d":"0.00"},{"v":0.2007600089131019,"d":"0.20"},1,1,0,0.008,120.06,1,1,null,-5.9,{"$nulls":5},{"v":9.6,"d":"9.60"},{"$nulls":7},{"v":2.41,"d":"2.410"},{"v":2.4,"d":"2.400"},2.302,0,null,"4-Vinylphenol"]
[898,120.05752,"C8H8O","Styrene oxide",null,5.771316211022696,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Styrene degradation","map00643+C02083","C02083",null,null,"CPD-228","96-09-3",9298,null,"AWMVMTVKBNGEAK-UHFFFAOYSA-N","C1OC1c1ccccc1",1.74,1.74,{"v":6.309573444801545e-14,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.06,0,1,null,-4.2,{"$nulls":13},{"v":1.74,"d":"1.740"},{"v":1.74,"d":"1.740"},1.737,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[899,120.05752,"C8H8O","p-Tolualdehyde",null,5.61135527982603,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C06758","C06758",null,null,"CPD-8773","104-87-0",10632,null,"FXLOVSHXALFLKQ-UHFFFAOYSA-N","CC1=CC=C(C=O)C=C1",2.19,2.2,{"v":7.943282347242788e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.06,0,1,null,-7.1,{"$nulls":13},{"v":2.2,"d":"2.200"},{"v":2.2,"d":"2.200"},2.199,0,null,"p-Methylbenzaldehyde_4-Toluylaldehyde_p-Formyltoluene",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[900,120.05752,"C8H8O","3-Methylbenzaldehyde",null,5.61135527982603,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C07209","C07209",null,null,"CPD-8774","620-23-5",1592,null,"OVWYEQOVUDKZNU-UHFFFAOYSA-N","CC1=CC=CC(C=O)=C1",2.19,{"v":2.2,"d":"2.20"},{"v":7.943282347242788e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.06,0,1,null,-7.1,{"$nulls":13},{"v":2.2,"d":"2.200"},{"v":2.2,"d":"2.200"},2.199,0,null,"m-Tolualdehyde",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[901,120.05752,"C8H8O","Acetophenone",null,5.846020443394292,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation","map00642+C07113","C07113",null,null,"PHENYL","98-86-2",2403,null,"KWOLFJPFCHCOCG-UHFFFAOYSA-N","CC(=O)c1ccccc1",1.53,1.53,{"v":3.9810717055349855E-17,"d":"0.00"},{"v":7.943281716285494E-8,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.06,0,1,null,-7.4,{"$nulls":5},{"v":16.1,"d":"16.10"},{"$nulls":7},{"v":1.53,"d":"1.530"},{"v":1.53,"d":"1.530"},1.531,0,null,"1-Phenylethanone_Phenyl methyl ketone_Acetylbenzene_Methyl phenyl ketone"]
[902,120.05752,"C8H8O","2-Methylbenzaldehyde",null,5.61135527982603,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Toluene and xylene degradation","map00622+C07214","C07214",{"$nulls":3},"529-20-4",1197,null,"BTFQKIATRPGRBS-UHFFFAOYSA-N","CC1=CC=CC=C1C=O",2.2,2.2,{"v":7.611227671384318e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.0575149,0,1,null,-7.118545287,{"$nulls":13},2.199,2.199,2.199,0,null,"o-Toluic aldehyde_2-Formyltoluene_o-Tolualdehyde",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[903,120.05752,"C8H8O","3-tolualdehyde",null,5.61135527982603,null,null,"Metacyc",{"$nulls":5},"CPD0-2302",{"$nulls":4},"CC1=CC(C=O)=CC=C1",2.19,2.2,{"v":7.943282347242788e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.06,0,1,null,-7.1,{"$nulls":13},{"v":2.2,"d":"2.200"},{"v":2.2,"d":"2.200"},2.199,0]
[null,120.06607,"C4H10NO3","TRIS",{"$nulls":3},"Medium Component",{"$nulls":10},"LENZDBCJOHFCAS-UHFFFAOYSA-N","OCC(N)(CO)CO",null,null,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"}]
[904,120.06875,"C7H8N2","Benzamidine",null,12.410740164863899,null,null,"KEGG",null,null,"C01784",{"$nulls":3},"618-39-3",3022,null,"PXXJHWLDUBFPOL-UHFFFAOYSA-N","NC(=N)c1ccccc1",0.89,-1.52,{"v":0.9968476908167397,"d":"1.00"},{"v":0,"d":"0.00"},1,1,0,0.017,120.07,2,2,null,11.5,{"v":-9.4,"d":"-9.40"},{"$nulls":12},{"v":-1.52,"d":"-1.520"},{"v":-1.51,"d":"-1.510"},-1.275,0]
[905,120.0939,"C9H12","1,2,4-Trimethylbenzene",null,5.3500483991187995,null,null,"KEGG_Metacyc",null,null,"C14533",null,null,"PSEUDOCUMENE","95-63-6",34039,null,"GWHJZXXIDMPWGX-UHFFFAOYSA-N","Cc1ccc(C)c(C)c1",3.51,3.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},120.09,0,0,{"$nulls":15},{"v":3.51,"d":"3.510"},{"v":3.51,"d":"3.510"},3.514,0,null,"Pseudocumene"]
[906,120.0939,"C9H12","Cumene",null,5.292843692070556,null,null,"KEGG",null,null,"C14396",{"$nulls":3},"98-82-8",34656,null,"RWGFKTVRMDUZSP-UHFFFAOYSA-N","CC(C)c1ccccc1",3.22,3.22,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.09,0,0,{"$nulls":15},{"v":3.22,"d":"3.220"},{"v":3.22,"d":"3.220"},3.218,0,null,"Isopropylbenzene"]
[907,120.0939,"C9H12","Mesitylene",null,5.3500483991187995,null,null,"KEGG",null,null,"C14508",{"$nulls":3},"108-67-8",34833,null,"AUHZEENZYGFFBQ-UHFFFAOYSA-N","Cc1cc(C)cc(C)c1",3.51,3.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},120.09,0,0,{"$nulls":15},{"v":3.51,"d":"3.510"},{"v":3.51,"d":"3.510"},3.514,0,null,"1,3,5-Trimethylbenzene"]
[908,120.0939,"C9H12","1,2,3-Trimethylbenzene",null,5.3500483991187995,null,null,"KEGG",null,null,"C14518",{"$nulls":3},"526-73-8",34037,null,"FYGHSUNMUKGBRK-UHFFFAOYSA-N","Cc1cccc(C)c1C",3.51,3.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},120.09,0,0,{"$nulls":15},{"v":3.51,"d":"3.510"},{"v":3.51,"d":"3.510"},3.514,0,null,"Hemimellitene"]
[909,120.0939,"C9H12","3-Ethyltoluene",null,5.227828206524167,null,null,"KEGG",null,null,"C14522",{"$nulls":3},"620-14-4",null,null,"ZLCSFXXPPANWQY-UHFFFAOYSA-N","CCc1cccc(C)c1",3.44,3.44,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.09,0,0,{"$nulls":15},{"v":3.45,"d":"3.450"},{"v":3.45,"d":"3.450"},3.445,0,null,"1-Methyl-3-ethylbenzene"]
[910,120.0939,"C9H12","2-Ethyltoluene",null,5.227828206524167,null,null,"KEGG",null,null,"C14572",{"$nulls":3},"611-14-3",34276,null,"HYFLWBNQFMXCPA-UHFFFAOYSA-N","CCc1ccccc1C",3.44,3.44,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},120.09,0,0,{"$nulls":15},{"v":3.45,"d":"3.450"},{"v":3.45,"d":"3.450"},3.445,0,null,"o-Methylethylbenzene_1-Ethyl-2-methylbenzene"]
[911,121.01975,"C3H7NO2S","L-Cysteine",null,12.013591179871877,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Methionine metabolism__Cysteine metabolism__Penicillin and cephalosporin biosynthesis__Taurine and hypotaurine metabolism__Glutathione metabolism__Thiamine metabolism__Pantothenate and CoA biosynthesis","map00260+C00097","C00097",null,"HMDB00574","CYS","52-90-4",6207,5556,"XUJNEKJLAYXESH-REOHCLBHSA-N","N[C@@H](CS)C(O)=O",-2.93,-2.95,{"v":0.5573116337622925,"d":"0.56"},{"v":1.059350743576576,"d":"1.06"},2,0,0,0.025,121.02,3,3,null,9.1,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":2.3,"d":"2.30"},{"v":10.2,"d":"10.20"},{"$nulls":6},{"v":-2.93,"d":"-2.930"},{"v":-2.94,"d":"-2.940"},-3.189,0,null,"L-2-Amino-3-mercaptopropionic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[912,121.01975,"C3H7NO2S","D-Cysteine",null,12.013591179871877,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Cysteine metabolism","map00270+C00793","C00793",null,"HMDB03417","D-CYSTEINE","921-01-7",4111,null,"XUJNEKJLAYXESH-UWTATZPHSA-N","N[C@H](CS)C(O)=O",-2.93,-2.95,{"v":0.5573116337622925,"d":"0.56"},{"v":1.059350743576576,"d":"1.06"},2,0,0,0.025,121.02,3,3,null,9.1,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":2.3,"d":"2.30"},{"v":10.2,"d":"10.20"},{"$nulls":6},{"v":-2.93,"d":"-2.930"},{"v":-2.94,"d":"-2.940"},-3.189,0,null,"D-Amino-3-mercaptopropionic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[913,121.05276,"C7H7NO","Benzamide",null,6.553402395714934,null,"Xenobiotics Biodegradation and Metabolism","KEGG_HMDB","Benzoate degradation via CoA ligation","map00632+C09815","C09815",null,"HMDB04461",null,"55-21-0",3021,null,"KXDAEFPNCMNJSK-UHFFFAOYSA-N","NC(=O)c1ccccc1",0.82,0.82,{"v":6.309573444403835e-11,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},1,1,0,0.008,121.05,1,1,null,-1.2,{"$nulls":5},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":0.82,"d":"0.820"},{"v":0.82,"d":"0.820"},0.824,0]
[914,121.06582700000001,"C5H12NCl","cycocel",null,11.71713461725854,null,null,"Metacyc",{"$nulls":5},"CPD-6968",{"$nulls":3},"JUZXDNPBRPUIOR-UHFFFAOYSA-N","C[N+](C)(C)CCCl",-3.71,-3.31,{"v":1,"d":"1.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},122.07,0,0,1,{"$nulls":14},{"v":-3.31,"d":"-3.310"},{"v":-3.31,"d":"-3.310"},-3.308,0]
[915,121.07389,"C4H11NO3","Tromethamine",null,13.370930692408376,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C07182",null,null,"TRIS","77-86-1",9754,null,"LENZDBCJOHFCAS-UHFFFAOYSA-N","NC(CO)(CO)CO",-2.71,-5.74,{"v":0.500000000003,"d":"0.50"},{"v":8.8059789506799491E-6,"d":"0.00"},3,0,0,0.033,121.07,4,4,null,9,{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},null,null,{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":-5.61,"d":"-5.610"},{"v":-4.26,"d":"-4.260"},-2.991,0,null,"2-Amino-2-(hydroxymethyl)-1,3-propanediol_Trometamol"]
[916,121.08915,"C8H11N","Phenethylamine",null,8.509536387233386,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Phenylalanine metabolism","map00360+C05332","C05332",null,"HMDB12275","PHENYLETHYLAMINE","64-04-0",8063,null,"BHHGXPLMPWCGHP-UHFFFAOYSA-N","NCCC1=CC=CC=C1",1.39,-1.65,{"v":0.8631931113967902,"d":"0.86"},{"v":0,"d":"0.00"},2,1,0,0.008,121.09,1,1,null,9.8,{"$nulls":13},{"v":-1.62,"d":"-1.620"},{"v":-0.92,"d":"-0.920"},0.533,0,null,"2-Phenylethylamine_beta-Phenylethylamine_Phenylethylamine","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[918,121.08915,"C8H11N","1-Phenylethylamine",null,8.653991359901516,"Central","Amino Acid Metabolism","KEGG_HMDB","PhenylalanineMetabolism",null,"C02455",null,"HMDB02017",null,"98-84-0",670,58,"RQEUFEKYXDPUSK-UHFFFAOYSA-N","CC(N)c1ccccc1",1.52,-1.52,{"v":0.8336624691834379,"d":"0.83"},{"v":0,"d":"0.00"},1,1,0,0.008,121.09,1,1,null,9.7,{"$nulls":13},{"v":-1.49,"d":"-1.490"},{"v":-0.74,"d":"-0.740"},{"v":0.71,"d":"0.710"},0,null,"alpha-Phenylethylamine_alpha-Methylbenzylamine","Central"]
[917,121.08915,"C8H11N","N,N-Dimethylaniline",null,5.6513776726713125,null,null,"KEGG_Metacyc_HMDB",null,null,"C02846",null,"HMDB01020","NN-DIMETHYLANILINE","121-69-7",7074,5949,"JLTDJTHDQAWBAV-UHFFFAOYSA-N","CN(C)c1ccccc1",2.08,0.56,{"v":9.9990000999900015E-5,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},121.09,0,1,null,5,{"$nulls":13},{"v":1.96,"d":"1.960"},{"v":2.08,"d":"2.080"},2.081,0,null,"Dimethylaminobenzene_N,N-Dimethylbenzenamine",{"$nulls":6},"Humancyc"]
[919,121.08915,"C8H11N","2,4-Dimethylaniline",null,6.176739079256446,null,null,"KEGG",null,null,"C11003",{"$nulls":3},"95-68-1",917,null,"CZZZABOKJQXEBO-UHFFFAOYSA-N","Cc1ccc(N)c(C)c1",2.17,0.88,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.008,121.09,1,1,{"$nulls":15},{"v":2.09,"d":"2.090"},{"v":2.17,"d":"2.170"},2.171,0,null,"2,4-DMA"]
[920,121.08915,"C8H11N","2,6-Dimethylaniline",null,6.176772600903496,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - cytochrome P450","map00982+C11004","C11004",{"$nulls":3},"87-62-7",956,null,"UFFBMTHBGFGIHF-UHFFFAOYSA-N","Cc1cccc(C)c1N",2.17,1.31,{"v":1.9952225050461358E-5,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.008,121.09,1,1,null,4.3,{"$nulls":13},{"v":2.14,"d":"2.140"},{"v":2.17,"d":"2.170"},2.171,0,null,"2,6-DMA_2,6-Xylidine",{"$nulls":6},"hsa","dme"]
[921,121.08915,"C8H11N","N-Ethylaniline",null,5.934090274944255,null,null,"KEGG",null,null,"C14455",{"$nulls":3},"103-69-5",null,null,"OJGMBLNIHDZDGS-UHFFFAOYSA-N","CCNc1ccccc1",1.8,0.4,{"v":7.9426514400130844E-5,"d":"0.00"},{"v":0,"d":"0.00"},2,1,0,0.008,121.09,1,1,null,4.9,{"$nulls":13},{"v":1.7,"d":"1.700"},{"v":1.8,"d":"1.800"},1.803,0,null,"N-Ethylbenzenamine"]
[922,121.97128,"C2H7AsO","Dimethylarsinousacid",null,6.894993915821938,null,"Xenobiotics Biodegradation and Metabolism","Metacyc_HMDB","arsenate detoxification I",{"$nulls":3},"HMDB12216","DIMETHYLARSINOUS-ACID",null,23808,null,"VDEGQTCMQUFPFH-UHFFFAOYSA-N","C[As](C)O",0.62,0.62,{"v":1.5848931924608597E-13,"d":"0.00"},{"v":2.5112556326146204E-4,"d":"0.00"},0,0,0,0.008,121.97,1,1,null,-3.8,{"$nulls":5},{"v":12.6,"d":"12.60"},{"$nulls":7},{"v":0.62,"d":"0.620"},{"v":0.62,"d":"0.620"},0.616,0,{"$nulls":5},"PfApicyc",null,null,"Humancyc"]
[923,121.98601,"C3H6OS2","xanthate",null,5.892337718443853,null,null,"Metacyc",{"$nulls":5},"XANTHATE",{"$nulls":3},"ZOOODBUHSVUZEM-UHFFFAOYSA-M","CCOC(S)=S",1.77,1.04,{"v":0,"d":"0.00"},{"v":0.999999987410746,"d":"1.00"},2,0,0,0.008,121.99,1,0,{"$nulls":7},{"v":1.1,"d":"1.10"},{"$nulls":7},{"v":1.01,"d":"1.010"},{"v":1.01,"d":"1.010"},1.013,0]
[924,122.00376,"C3H6O3S","3-Mercaptolactate",null,10.343898459002759,"Central","Amino Acid Metabolism","KEGG_HMDB","Cysteine metabolism","map00270+C05823","C05823",null,"HMDB02127",{"$nulls":3},6499,"OLQOVQTWRIJPRE-REOHCLBHSA-N","OC(CS)C(O)=O",-0.42,-0.62,{"v":1.2589274070563229E-13,"d":"0.00"},{"v":1.1118132698110212,"d":"1.11"},2,0,0,0.025,122,3,3,null,-3.9,{"v":-9.7,"d":"-9.70"},{"$nulls":4},{"v":3.7,"d":"3.70"},{"v":9.9,"d":"9.90"},{"v":14.6,"d":"14.60"},{"$nulls":5},{"v":-2.19,"d":"-2.190"},{"v":-3.72,"d":"-3.720"},-3.988,0,null,"L-3-Mercaptolactate_(R)-3-Mercaptolactate","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[925,122.03678,"C7H6O2","Benzoate",null,7.510279561868515,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Phenylalanine metabolism__Benzoate degradation via hydroxylation__Biphenyl degradation__Toluene and xylene degradation__Benzoate degradation via CoA ligation__Alkaloid biosynthesis II","map00360+C00180","C00180",null,"HMDB01870","BENZOATE","65-85-0",3029,1297,"WPYMKLBDIGXBTP-UHFFFAOYSA-N","OC(=O)c1ccccc1",1.63,1.53,{"v":0,"d":"0.00"},{"v":0.9999874109043694,"d":"1.00"},1,1,0,0.008,122.04,1,2,{"$nulls":7},{"v":4.1,"d":"4.10"},{"$nulls":7},{"v":0.19,"d":"0.190"},{"v":-1.48,"d":"-1.480"},-1.882,0,null,"Benzoic acid_Benzenecarboxylic acid_Phenylformic acid_Dracylic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[926,122.03678,"C7H6O2","4-Hydroxybenzaldehyde",null,6.61372689758651,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Benzoate degradation via hydroxylation__Bisphenol A degradation__Toluene and xylene degradation","map00362+C00633","C00633",null,"HMDB11718","4-HYDROXYBENZALDEHYDE","123-08-0",1857,null,"RGHHSNMVTDWUBI-UHFFFAOYSA-N","Oc1ccc(C=O)cc1",1.38,1.38,{"v":1.1924354052777774E-16,"d":"0.00"},{"v":0.9804376961274205,"d":"0.98"},1,1,0,0.008,122.04,1,2,null,-7.1,{"v":-7.4,"d":"-7.40"},{"$nulls":4},{"v":7.3,"d":"7.30"},{"$nulls":7},{"v":1.38,"d":"1.380"},{"v":1.04,"d":"1.040"},-0.187,0,null,"p-Hydroxybenzaldehyde",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[927,122.03678,"C7H6O2","3-Hydroxybenzaldehyde",null,6.2281806908591,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C03067","C03067",null,null,"3-OH-BENZALDEHYDE","100-83-4",1537,null,"IAVREABSGIHHMO-UHFFFAOYSA-N","OC1=CC=CC(C=O)=C1",1.44,1.38,{"v":1.079432823472427E-15,"d":"0.00"},{"v":0.5573116337622925,"d":"0.56"},1,1,0,0.008,122.04,1,2,null,-6,{"v":-7.1,"d":"-7.10"},{"$nulls":4},{"v":8.9,"d":"8.90"},{"$nulls":7},{"v":1.38,"d":"1.380"},{"v":1.37,"d":"1.370"},1.056,0,{"$nulls":10},"Yeastcyc"]
[928,122.03678,"C7H6O2","Salicylaldehyde",null,6.020195398833181,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","map00626+C06202","C06202",null,null,"SALICYLALDEHYDE","90-02-8",9005,null,"SMQUZDBALVYZAC-UHFFFAOYSA-N","Oc1ccccc1C=O",2.03,2.03,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":0.7992399910868981,"d":"0.80"},1,1,0,0.008,122.04,1,2,null,-2.8,{"$nulls":5},{"v":8.4,"d":"8.40"},{"$nulls":7},{"v":2.03,"d":"2.030"},{"v":1.99,"d":"1.990"},{"v":1.35,"d":"1.350"},0,null,"o-Hydroxybenzaldehyde",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[929,122.03678,"C7H6O2","Tropolone",null,7.0989500804454275,null,null,"KEGG_Metacyc",null,null,"C15474",null,null,"CPD-7024","533-75-5",null,null,"MDYOLVRUBBJPFM-UHFFFAOYSA-N","OC1=CC=CC=CC1=O",1.09,1.09,{"v":1.4252855792044753E-15,"d":"0.00"},{"v":0.9804376961274205,"d":"0.98"},0,1,0,0.008,122.04,1,2,null,-6.1,{"v":-6.2,"d":"-6.20"},{"$nulls":4},{"v":7.3,"d":"7.30"},{"$nulls":7},{"v":1.08,"d":"1.080"},{"v":0.71,"d":"0.710"},-0.653,0]
[930,122.03678,"C7H6O2","methyl-1,4-benzoquinone",null,6.076591412702001,null,null,"Metacyc",{"$nulls":5},"CPD0-1156",{"$nulls":3},"VTWDKFNVVLAELH-UHFFFAOYSA-N","CC1=CC(=O)C=CC1=O",1.79,1.42,{"v":2.5118864315095718E-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},122.04,0,2,null,-7.6,{"$nulls":13},{"v":1.42,"d":"1.420"},{"v":1.42,"d":"1.420"},{"v":1.42,"d":"1.420"},0,{"$nulls":11},"Ecocyc"]
[931,122.04801,"C6H6N2O","Nicotinamide",{"v":6.54,"d":"6.54000"},7.172135897546088,"Central","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Nicotinate and nicotinamide metabolism","map00760+C00153","C00153",null,"HMDB01406","NIACINAMIDE","98-92-0",7556,1497,"DFPAKSUCGFBDDF-UHFFFAOYSA-N","NC(=O)c1cccnc1",-0.39,-0.71,{"v":3.981057115591552E-6,"d":"0.00"},{"v":3.9809132225250454E-5,"d":"0.00"},1,1,0,0.008,122.05,1,2,null,3.6,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":13.4,"d":"13.40"},{"$nulls":7},{"v":-0.4,"d":"-0.400"},{"v":-0.39,"d":"-0.390"},-0.394,0,null,"Nicotinic acid amide_Niacinamide_Vitamin PP","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[932,122.04801,"C6H6N2O","Picolinamide",null,6.964603517273158,null,null,"KEGG","Glycerophosphoinositols",null,"C01950",{"$nulls":3},"1452-77-3",8200,null,"IBBMAWULFFBRKK-UHFFFAOYSA-N","NC(=O)c1ccccn1",-0.01,-0.01,{"v":1.5848932932347916E-8,"d":"0.00"},{"v":7.9432192520095566E-6,"d":"0.00"},1,1,0,0.008,122.05,1,2,null,1.2,{"v":-5.9,"d":"-5.90"},{"$nulls":4},{"v":14.1,"d":"14.10"},{"$nulls":7},{"v":-0.01,"d":"-0.010"},{"v":-0.01,"d":"-0.010"},-0.008,0]
[933,122.04801,"C6H6N2O","Isonicotineamide",null,7.17214393483967,null,null,"KEGG",null,null,"C02421",{"$nulls":4},6031,null,"VFQXVTODMYMSMJ-UHFFFAOYSA-N","NC(=O)c1ccncc1",-0.39,-0.63,{"v":3.1622679764277678E-6,"d":"0.00"},{"v":1.9952225050461402E-5,"d":"0.00"},1,1,0,0.008,122.05,1,2,null,3.5,{"v":-3.5,"d":"-3.50"},{"$nulls":4},{"v":13.7,"d":"13.70"},{"$nulls":7},{"v":-0.4,"d":"-0.400"},{"v":-0.39,"d":"-0.390"},-0.394,0]
[934,122.04801,"C6H6N2O","E-pyridine-3-aldoxime",null,7.1571316790391,null,null,"Metacyc","aldoxime degradation",{"$nulls":4},"EPYRIDALDOX",{"$nulls":3},"YBKOPFQCLSPTPV-YVMONPNESA-N","ON=CC1=CN=CC=C1",0.37,-0.19,{"v":1.9977343914145496E-5,"d":"0.00"},{"v":0.9843983377581704,"d":"0.98"},1,1,0,0.008,122.05,1,3,null,4.3,{"v":1.4,"d":"1.40"},{"$nulls":4},{"v":7.2,"d":"7.20"},{"$nulls":7},{"v":0.4,"d":"0.400"},{"v":0.03,"d":"0.030"},-1.253,0]
[935,122.05791,"C4H10O4","Erythritol",null,10.333120257748103,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB",null,null,"C00503",null,"HMDB02994","ERYTHRITOL","149-32-6",4840,140,"UNXHWFMMPAWVPI-UHFFFAOYSA-N","OC[C@H](O)[C@H](O)CO",-2.47,-2.47,{"v":2.632455532031476E-12,"d":"0.00"},{"v":1.054793880466614E-4,"d":"0.00"},3,0,0,0.033,122.06,4,4,null,-3,{"v":-3,"d":"-3.00"},{"v":-3.5,"d":"-3.50"},{"v":-3.5,"d":"-3.50"},null,null,{"v":13,"d":"13.00"},{"v":14.3,"d":"14.30"},{"v":15.4,"d":"15.40"},{"v":16.1,"d":"16.10"},{"$nulls":4},{"v":-2.47,"d":"-2.470"},{"v":-2.47,"d":"-2.470"},-2.469,0,null,"Erythrol_Phycitol_Phycite_Erythrite"]
[936,122.05791,"C4H10O4","D-Threitol",null,10.333120257748103,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB04136","CPD-6995","2319-57-5",42090,null,"UNXHWFMMPAWVPI-QWWZWVQMSA-N","OC[C@@H](O)[C@H](O)CO",-2.47,-2.47,{"v":2.632455532031476E-12,"d":"0.00"},{"v":1.054793880466614E-4,"d":"0.00"},3,0,0,0.033,122.06,4,4,null,-3,{"v":-3,"d":"-3.00"},{"v":-3.5,"d":"-3.50"},{"v":-3.5,"d":"-3.50"},null,null,{"v":13,"d":"13.00"},{"v":14.3,"d":"14.30"},{"v":15.4,"d":"15.40"},{"v":16.1,"d":"16.10"},{"$nulls":4},{"v":-2.47,"d":"-2.470"},{"v":-2.47,"d":"-2.470"},-2.469,0]
[937,122.07316,"C8H10O","Phenylethyl alcohol",null,6.053576795264522,"Central","Amino Acid Metabolism","KEGG_Metacyc","Phenylalanine metabolism","map00360+C05853","C05853",null,null,"CPD-7035","60-12-8",8096,null,"WRMNZCZEMHIOCP-UHFFFAOYSA-N","OCCc1ccccc1",1.49,1.49,{"v":3.9810717055191206E-12,"d":"0.00"},{"v":1.2589252533048668E-7,"d":"0.00"},2,1,0,0.008,122.07,1,1,null,-2.4,{"$nulls":5},{"v":15.9,"d":"15.90"},{"$nulls":7},{"v":1.5,"d":"1.500"},{"v":1.5,"d":"1.500"},1.495,0,null,"Phenethyl alcohol_2-phenylethanol","Central","TBR",null,"PfApicyc_pfa","lma","tcr","hsa","dme"]
[938,122.07316,"C8H10O","4-Methylbenzyl alcohol",null,6.161066306986248,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C06757","C06757",null,null,"4-METHYLBENZYL-ALCOHOL","589-18-4",1895,null,"KMTDMTZBNYGUNX-UHFFFAOYSA-N","Cc1ccc(CO)cc1",1.72,1.72,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":7.9432760376743888E-7,"d":"0.00"},1,1,0,0.008,122.07,1,1,null,-2.8,{"$nulls":5},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":1.72,"d":"1.720"},{"v":1.72,"d":"1.720"},1.719,0,null,"alpha-Hydroxy-p-xylene_4-Tolylcarbinol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[939,122.07316,"C8H10O","3-Methylbenzyl alcohol",null,6.161066306986248,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C07216","C07216",null,null,"3-METHYLBENZYL-ALCOHOL","587-03-1",null,null,"JJCKHVUTVOPLBV-UHFFFAOYSA-N","Cc1cccc(CO)c1",1.72,1.72,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":7.9432760376743888E-7,"d":"0.00"},1,1,0,0.008,122.07,1,1,null,-2.8,{"$nulls":5},{"v":15.1,"d":"15.10"},{"$nulls":7},{"v":1.72,"d":"1.720"},{"v":1.72,"d":"1.720"},1.719,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[940,122.07316,"C8H10O","(S)-1-Phenylethanol",null,6.2012673388068515,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Ethylbenzene degradation","map00642+C11348","C11348",null,null,"S-1-PHENYLETHANOL","1445-91-6",370,null,"WAPNOHKVXSQRPX-ZETCQYMHSA-N","C[C@H](O)c1ccccc1",1.62,1.62,{"v":1.2589254117925812E-12,"d":"0.00"},{"v":1.5848906805786604E-6,"d":"0.00"},1,1,0,0.008,122.07,1,1,null,-2.9,{"$nulls":5},{"v":14.8,"d":"14.80"},{"$nulls":7},{"v":1.62,"d":"1.620"},{"v":1.62,"d":"1.620"},1.622,0,null,"(S)-1-Phenethyl alcohol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[941,122.07316,"C8H10O","4-Ethylphenol",null,5.801588905374215,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Bisphenol A degradation","map00363+C13637","C13637",null,null,"CPD-10596","123-07-9",31126,null,"HXDOZKJGKXYMEW-UHFFFAOYSA-N","CCc1ccc(O)cc1",2.63,2.63,{"v":3.981071705534954e-15,"d":"0.00"},{"v":0.047726721034203834,"d":"0.05"},1,1,0,0.008,122.07,1,1,null,-5.4,{"$nulls":5},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":2.63,"d":"2.630"},{"v":2.63,"d":"2.630"},2.607,0,null,"p-Ethylphenol"]
[942,122.07316,"C8H10O","[FA (8:3)] 2,4,6-octatrienal",null,5.419626240844429,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000036",{"$nulls":5},"ZUZGMJKUENNLQL-ICDJNDDTSA-N","C/C=C/C=C/C=C/C=O",1.82,1.82,{"v":6.123777856014918e-14,"d":"0.00"},{"v":0,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},122.0731649,0,1,null,-4.212980572,{"$nulls":13},1.815,1.815,1.815,0]
[943,122.07316,"C8H10O","2-Methylbenzyl alcohol",null,6.161066230755167,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Toluene and xylene degradation","map00622+C07213","C07213",{"$nulls":3},"89-95-2",null,null,"XPNGNIFUDRPBFJ-UHFFFAOYSA-N","Cc1ccccc1CO",1.72,1.72,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":9.9999900000099985E-7,"d":"0.00"},1,1,0,0.008,122.07,1,1,null,-2.8,{"$nulls":5},{"v":15,"d":"15.00"},{"$nulls":7},{"v":1.72,"d":"1.720"},{"v":1.72,"d":"1.720"},1.719,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[944,122.07316,"C8H10O","2-Ethylphenol",null,5.801588905376537,null,null,"KEGG",null,null,"C14385",{"$nulls":3},"90-00-6",null,null,"IXQGCWUGDFDQMF-UHFFFAOYSA-N","CCc1ccccc1O",2.63,2.63,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":0.047726721034203834,"d":"0.05"},1,1,0,0.008,122.07,1,1,null,-2.8,{"$nulls":5},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":2.63,"d":"2.630"},{"v":2.63,"d":"2.630"},2.607,0,null,"o-Ethylphenol"]
[945,122.07316,"C8H10O","3-Ethylphenol",null,5.797510761162175,null,null,"KEGG",null,null,"C14386",{"$nulls":3},"620-17-7",null,null,"HMNKTRSOROOSPP-UHFFFAOYSA-N","CCc1cccc(O)c1",2.63,2.63,{"v":3.1622776601683696E-15,"d":"0.00"},{"v":0.07358755611757359,"d":"0.07"},1,1,0,0.008,122.07,1,1,null,-5.5,{"$nulls":5},{"v":10.1,"d":"10.10"},{"$nulls":7},{"v":2.63,"d":"2.630"},{"v":2.63,"d":"2.630"},2.595,0]
[946,122.07316,"C8H10O","2,4-Dimethylphenol",null,5.963732144709934,null,null,"KEGG",null,null,"C14582",{"$nulls":3},"105-67-9",null,null,"KUFFULVDNCHOFZ-UHFFFAOYSA-N","CC1=CC(=C(C=C1)O)C",{"v":2.7,"d":"2.70"},{"v":2.7,"d":"2.70"},{"v":3.78569952865689e-15,"d":"0.00"},{"v":0.018943157970960738,"d":"0.02"},0,1,0,0.008,122.0731649,1,1,null,-5.421853859,{"$nulls":5},10.71424179,{"$nulls":7},2.697,2.696,2.688,0,null,"1-Hydroxy-2,4-dimethylbenzene"]
[947,122.07316,"C8H10O","R-1-phenylethanol",null,6.2012673388068515,null,null,"Metacyc",{"$nulls":5},"CPD-10595",null,45616,null,"WAPNOHKVXSQRPX-SSDOTTSWSA-N","CC(O)C1=CC=CC=C1",1.62,1.62,{"v":1.2589254117925812E-12,"d":"0.00"},{"v":1.5848906805786604E-6,"d":"0.00"},1,1,0,0.008,122.07,1,1,null,-2.9,{"$nulls":5},{"v":14.8,"d":"14.80"},{"$nulls":7},{"v":1.62,"d":"1.620"},{"v":1.62,"d":"1.620"},1.622,0]
[948,122.07316,"C8H10O","3,4-dimethylphenol",null,5.961986941940841,null,null,"Metacyc",{"$nulls":5},"CPD-10888",null,39839,null,"YCOXTKKNXUZSKD-UHFFFAOYSA-N","CC1=CC=C(O)C=C1C",2.7,2.7,{"v":3.981071705534954e-15,"d":"0.00"},{"v":0.030653430031715508,"d":"0.03"},0,1,0,0.008,122.07,1,1,null,-5.4,{"$nulls":5},{"v":10.5,"d":"10.50"},{"$nulls":7},{"v":2.7,"d":"2.700"},{"v":2.7,"d":"2.700"},2.682,0]
[949,122.0844,"C7H10N2","2,4-Diaminotoluene",null,7.3216457646579425,null,null,"KEGG",null,null,"C14401",{"$nulls":3},"95-80-7",null,null,"VOZKAJLKRJDJLL-UHFFFAOYSA-N","Cc1ccc(N)cc1N",0.83,-1.13,{"v":3.9874307190864382E-4,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,0.016,122.08,2,2,null,5.6,{"v":2.9,"d":"2.90"},{"$nulls":12},{"v":0.49,"d":"0.490"},{"v":0.82,"d":"0.820"},0.829,0]
[950,122.0844,"C7H10N2","2-pyridylethylamine",null,9.108140289101863,null,null,"Metacyc",{"$nulls":5},"CPD-10829",{"$nulls":3},"XPQIPUZPSLAZDV-UHFFFAOYSA-N","NCCC1=CC=CC=N1",0.18,-3.38,{"v":0.7992499909868991,"d":"0.80"},{"v":0,"d":"0.00"},2,1,0,0.008,122.08,1,2,null,9.6,{"v":4,"d":"4.00"},{"$nulls":12},{"v":-2.81,"d":"-2.810"},{"v":-1.94,"d":"-1.940"},-0.495,0]
[951,122.90634,"AsO3","Arsenite",null,7.210558358151992,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","arsonoacetate degradation __ arsenate reduction (respiratory) __ arsenate detoxification I __ arsenite oxidation (respiratory)",null,"C06697",null,"HMDB11620","CPD-763",null,49900,null,"OWTFKEBRIAXSMO-UHFFFAOYSA-N","[O-][As]([O-])[O-]",-0.86,-0.86,{"v":1.8928720334405817E-15,"d":"0.00"},{"v":1.9987168664268768,"d":"2.00"},0,0,0,{"v":0,"d":"0.000"},122.91,0,3,null,-6.2,{"v":-6.2,"d":"-6.20"},{"v":-6.2,"d":"-6.20"},null,null,{"v":1,"d":"1.00"},{"v":6.8,"d":"6.80"},{"v":11.3,"d":"11.30"},{"v":19.5,"d":"19.50"},{"$nulls":5},{"v":-0.88,"d":"-0.880"},{"v":-1.51,"d":"-1.510"},{"v":-2.77,"d":"-2.770"},0,{"$nulls":5},"PfApicyc",null,null,"Humancyc"]
[952,122.96836,"C2H6BrN","2-bromoethylamine",null,7.570237323548669,null,null,"Metacyc",{"$nulls":5},"2-BROMOETHYLAMINE",{"$nulls":3},"IZQAUUVBKYXMET-UHFFFAOYSA-N","NCCBr",0.15,-2.81,{"v":0.2847472489508012,"d":"0.28"},{"v":0,"d":"0.00"},1,0,0,0.008,122.97,1,1,null,8.6,{"$nulls":13},{"v":-2.55,"d":"-2.550"},{"v":-1.01,"d":"-1.010"},0.075,0]
[953,123.00871,"C3H6NO2Cl","3-Chloro-D-alanine",null,9.55141610877347,null,null,"KEGG_Metacyc",null,null,"C02634",null,null,"3-CHLORO-D-ALANINE",null,1470,null,"ASBJGPTTYPEMLP-UWTATZPHSA-N","N[C@H](CCl)C(O)=O",-2.67,-2.67,{"v":0.24025307335204216,"d":"0.24"},{"v":0.9999999498812792,"d":"1.00"},2,0,0,0.016,123.01,2,3,null,8.5,{"$nulls":5},{"v":1.7,"d":"1.70"},{"$nulls":7},{"v":-2.67,"d":"-2.670"},{"v":-2.7,"d":"-2.700"},-3.188,0,{"$nulls":11},"Ecocyc"]
[954,123.00871,"C3H6NO2Cl","3-Chloro-L-alanine",null,9.55141610877347,null,null,"KEGG_Metacyc",null,null,"C02635",null,null,"CHLORALAN-CPD",null,1471,null,"ASBJGPTTYPEMLP-REOHCLBHSA-N","N[C@@H](CCl)C(O)=O",-2.67,-2.67,{"v":0.24025307335204216,"d":"0.24"},{"v":0.9999999498812792,"d":"1.00"},2,0,0,0.016,123.01,2,3,null,8.5,{"$nulls":5},{"v":1.7,"d":"1.70"},{"$nulls":7},{"v":-2.67,"d":"-2.670"},{"v":-2.7,"d":"-2.700"},-3.188,0]
[955,123.00871,"C3H6NO2Cl","3-chloro-DL-alanine",null,9.576550091727187,null,null,"Metacyc",{"$nulls":5},"3-CHLORO-DL-ALANINE",{"$nulls":3},"ASBJGPTTYPEMLP-UHFFFAOYSA-N","C(C(C(=O)O)N)Cl",-2.67,-2.67,{"v":0.24725055965216305,"d":"0.25"},{"v":0.9999999494322861,"d":"1.00"},2,0,0,0.016,123.0087061,2,3,null,8.516486842,{"$nulls":5},1.703873342,{"$nulls":7},{"v":-2.67,"d":"-2.670"},-2.699,-3.188,0]
[956,123.00871,"C3H6NO2Cl","2-chloro-L-alanine",null,9.222662094706022,null,null,"Metacyc",{"$nulls":5},"CPD0-1475",{"$nulls":3},"YIQPUJZXAGQSKG-VKHMYHEASA-N","CC(N)(Cl)C(O)=O",-1.75,-2.03,{"v":0.001257342511355292,"d":"0.00"},{"v":0.9999999800473772,"d":"1.00"},1,0,0,0.016,123.01,2,3,null,6.1,{"$nulls":5},{"v":1.3,"d":"1.30"},{"$nulls":7},{"v":-2.12,"d":"-2.120"},{"v":-3.04,"d":"-3.040"},-3.286,0]
[957,123.01427,"C6H5NS","Thien-2-ylacetonitrile",null,5.827161242141702,null,null,"KEGG",null,null,"C03311",{"$nulls":6},"CLSHQIDDCJTHAJ-UHFFFAOYSA-N","N#CCc1cccs1",1.58,1.58,{"v":7.94328234724279e-18,"d":"0.00"},{"v":5.0093617081359754E-4,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},123.01,0,1,null,-8.1,{"$nulls":5},{"v":12.3,"d":"12.30"},{"$nulls":7},{"v":1.58,"d":"1.580"},{"v":1.58,"d":"1.580"},1.582,0]
[958,123.03203,"C6H5NO2","Nicotinate",{"v":7.74,"d":"7.74000"},8.311297643411816,"Central","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Nicotinate and nicotinamide metabolism__Alkaloid biosynthesis II","map00760+C00253","C00253",null,"HMDB01488","NIACINE","59-67-6",7559,240,"PVNIIMVLHYAWGP-UHFFFAOYSA-N","OC(=O)c1cccnc1",-0.19,-0.16,{"v":1.5848680739949e-05,"d":"0.00"},{"v":0.9999993690430536,"d":"1.00"},1,1,0,0.008,123.03,1,3,null,4.2,{"$nulls":5},{"v":2.8,"d":"2.80"},{"$nulls":7},{"v":-1.36,"d":"-1.360"},{"v":-2.88,"d":"-2.880"},-3.108,0,null,"Nicotinic acid_Niacin_3-Pyridinecarboxylic acid","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[959,123.03203,"C6H5NO2","Picolinic acid",{"v":11.38,"d":"11.38000"},8.043712662572863,null,null,"KEGG_Metacyc_HMDB","Glycerophosphoinositols",null,"C10164",null,"HMDB02243","PICOLINATE","98-98-6",8201,null,"SIOXPEMLGUPBBT-UHFFFAOYSA-N","OC(=O)c1ccccn1",-0.86,-0.87,{"v":3.1612779762961771E-4,"d":"0.00"},{"v":0.9999999900000001,"d":"1.00"},1,1,0,0.008,123.03,1,3,null,5.5,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":7},{"v":-1.15,"d":"-1.150"},{"v":-2.44,"d":"-2.440"},{"v":-2.72,"d":"-2.720"},0,null,"2-Pyridinecarboxylic acid"]
[960,123.03203,"C6H5NO2","Nitrobenzene",null,7.093006902462182,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","map00626+C06813","C06813",null,null,"BENZENE-NO2","98-95-3",7588,null,"LQNUZADURLCDLV-UHFFFAOYSA-N","[O-][N+](=O)c1ccccc1",1.91,1.91,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},1,1,0,{"v":0,"d":"0.000"},123.03,0,2,1,-9.7,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":1.91,"d":"1.910"},{"v":1.91,"d":"1.910"},1.913,0,null,"Nitrobenzol"]
[961,123.03203,"C6H5NO2","Isonicotinic acid",{"v":7.93,"d":"7.93000"},8.312676670337869,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","map00983+C07446","C07446",{"$nulls":3},"55-22-1",6032,849,"TWBYWOBDOCUKOW-UHFFFAOYSA-N","OC(=O)c1ccncc1",0.15,0.07,{"v":1.9952619168617876E-7,"d":"0.00"},{"v":0.9999949881527824,"d":"1.00"},1,1,0,0.008,123.03,1,3,null,2.3,{"$nulls":5},{"v":3.7,"d":"3.70"},{"$nulls":7},{"v":-1.48,"d":"-1.480"},{"v":-2.93,"d":"-2.930"},{"v":-3.11,"d":"-3.110"},0,{"$nulls":8},"hsa","dme"]
[962,123.04326,"C5H5N3O","Pyrazinamide",null,7.659178257535234,null,null,"KEGG_Metacyc",null,null,"C01956",null,null,"PYRAZINAMIDE","98-96-4",8656,2196,"IPEHBUMCGVEMRF-UHFFFAOYSA-N","NC(=O)c1cnccn1",-1.23,-1.23,{"v":1.9954208138900218E-10,"d":"0.00"},{"v":7.9426514400130844E-5,"d":"0.00"},1,1,0,0.008,123.04,1,3,null,-0.7,{"v":-4.8,"d":"-4.80"},{"v":-9,"d":"-9.00"},{"$nulls":3},{"v":13.1,"d":"13.10"},{"$nulls":7},{"v":-1.23,"d":"-1.230"},{"v":-1.23,"d":"-1.230"},-1.226,0,null,"Pyrazinoic acid amide",null,"Trypanocyc",{"$nulls":7},"Ecocyc"]
[963,123.06841,"C7H9NO","2-amino-4-methylphenol",null,7.0261950803708455,null,null,"Metacyc",{"$nulls":5},"CPD-7366",{"$nulls":3},"ZMXYNJXDULEQCK-UHFFFAOYSA-N","CC1=CC(N)=C(O)C=C1",1.45,0.13,{"v":5.0116211603181977E-5,"d":"0.00"},{"v":0.019562303872579553,"d":"0.02"},0,1,0,0.016,123.07,2,2,null,4.7,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":10.7,"d":"10.70"},{"$nulls":7},{"v":1.29,"d":"1.290"},{"v":1.35,"d":"1.350"},1.345,0]
[964,123.06841,"C7H9NO","2-amino-m-cresol",null,7.023489777488148,null,null,"Metacyc",{"$nulls":5},"CPD-9130",{"$nulls":3},"FEDLEBCVFZMHBP-UHFFFAOYSA-N","CC1=CC=CC(O)=C1N",1.45,0.4,{"v":2.5118233374599877E-5,"d":"0.00"},{"v":0.030653430031715508,"d":"0.03"},0,1,0,0.016,123.07,2,2,null,4.4,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":10.5,"d":"10.50"},{"$nulls":7},{"v":1.32,"d":"1.320"},{"v":1.35,"d":"1.350"},{"v":1.34,"d":"1.340"},0]
[965,123.06841,"C7H9NO","4-hydroxylaminotoluene",null,6.474256410063097,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","4-nitrotoluene degradation II",{"$nulls":4},"CPD-9146",{"$nulls":3},"AGJOAIMUXIQLCN-UHFFFAOYSA-N","CC1=CC=C(NO)C=C1",0.99,1.99,{"v":0.000500936172808861,"d":"0.00"},{"v":1.0455161838226786E-6,"d":"0.00"},1,1,0,0.016,123.07,2,2,null,5.7,{"v":-2.7,"d":"-2.70"},{"$nulls":4},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":2,"d":"2.000"},{"v":2,"d":"2.000"},1.995,0]
[966,123.06841,"C7H9NO","6-amino-m-cresol",null,7.021017719359367,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","4-nitrotoluene degradation II",{"$nulls":4},"CPD-9147",{"$nulls":3},"HCPJEHJGFKWRFM-UHFFFAOYSA-N","CC1=CC=C(N)C(O)=C1",1.45,-0.02,{"v":7.9426514401130844E-5,"d":"0.00"},{"v":0.038286503882254706,"d":"0.04"},0,1,0,0.016,123.07,2,2,null,4.9,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":1.25,"d":"1.250"},{"v":1.35,"d":"1.350"},1.338,0]
[967,123.95055,"CH5AsO2","Methylarsonite",null,8.409903904062345,null,"Xenobiotics Biodegradation and Metabolism","Metacyc_HMDB","arsenate detoxification I",{"$nulls":3},"HMDB12259","METHYLARSONITE",null,17826,null,"OXBIRPQQKCQWGV-UHFFFAOYSA-N","C[As](O)O",-1,-1,{"v":6.324555320336739e-15,"d":"0.00"},{"v":0.7152543359398793,"d":"0.72"},0,0,0,0.016,123.95,2,2,null,-5.5,{"v":-5.5,"d":"-5.50"},{"$nulls":4},{"v":8.6,"d":"8.60"},{"v":14.8,"d":"14.80"},{"$nulls":6},{"v":-1,"d":"-1.000"},{"v":-1.02,"d":"-1.020"},-1.502,0,{"$nulls":5},"PfApicyc",null,null,"Humancyc"]
[968,123.98303,"C2H4O4S","Sulfoacetaldehyde",null,8.285046165809941,"Central","Amino Acid Metabolism","KEGG_Metacyc","Taurine and hypotaurine metabolism","map00430+C00593","C00593",null,null,"SULFOACETALDEHYDE","32797-12-9",9345,null,"JTJIXCMSHWPJJE-UHFFFAOYSA-N","OS(=O)(=O)CC=O",-1.18,-3.56,{"v":3.9810717055349855E-17,"d":"0.00"},{"v":1.0000025118601694,"d":"1.00"},2,0,0,0.008,123.98,1,4,null,-7.4,{"$nulls":5},{"v":-1.7,"d":"-1.70"},{"v":14.6,"d":"14.60"},{"$nulls":6},{"v":-3.56,"d":"-3.560"},{"v":-3.56,"d":"-3.560"},-3.561,0,null,"2-Sulfoacetaldehyde","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[969,123.99255,"C2H5O4P","Phosphonoacetaldehyde",null,9.634455824667283,"Central","Amino Acid Metabolism","KEGG_Metacyc","Aminophosphonate metabolism","map00440+C03167","C03167",null,null,"CPD-551",null,8155,null,"YEMKIGUKNDOZEG-UHFFFAOYSA-N","OP(O)(=O)CC=O",-1.87,-3.57,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":1.8631930738673232,"d":"1.86"},2,0,0,0.016,123.99,2,4,null,-7.3,{"$nulls":5},{"v":1.7,"d":"1.70"},{"v":8.2,"d":"8.20"},{"v":16.9,"d":"16.90"},{"$nulls":5},{"v":-4.16,"d":"-4.160"},{"v":-4.24,"d":"-4.240"},-5.034,0,null,"2-Phosphonoacetaldehyde","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","hsa","dme"]
[970,124.00166,"C3H8OS2","6-S-acetyl-dihydrolipoate",null,6.829155365286792,null,null,"Metacyc",{"$nulls":5},"6-S-ACETYL-DIHYDROLIPOATE",{"$nulls":3},"DENGDVFMBXPISV-UHFFFAOYSA-N","CC(O)SCS",0.87,0.69,{"v":7.943283606161924e-13,"d":"0.00"},{"v":0.16634151187241877,"d":"0.17"},2,0,0,0.016,124,2,1,null,-3.1,{"v":-9.9,"d":"-9.90"},{"$nulls":4},{"v":9.7,"d":"9.70"},{"v":14.4,"d":"14.40"},{"$nulls":6},{"v":0.69,"d":"0.690"},{"v":0.69,"d":"0.690"},0.613,0]
[971,124.00166,"C3H8OS2","Dimercaprol",null,7.6271775187594475,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C02924",null,null,"23-DIMERCAPTOPROPAN-1-OL","59-52-9",null,2278,"WQABCVAJNWAXTE-UHFFFAOYSA-N","OCC(S)CS",0.21,0.21,{"v":1.5848936021365615E-12,"d":"0.00"},{"v":0.2390466712846507,"d":"0.24"},2,0,0,0.024,124,3,1,null,-2.8,{"v":-9.6,"d":"-9.60"},{"v":-9.8,"d":"-9.80"},{"$nulls":3},{"v":9.6,"d":"9.60"},{"v":10.4,"d":"10.40"},{"v":15.8,"d":"15.80"},{"$nulls":5},{"v":0.21,"d":"0.210"},{"v":0.21,"d":"0.210"},0.115,0,null,"2,3-Mercaptopropanol_2,3-Dimercapto-1-propanol_British anti-lewisite"]
[972,124.01605,"C6H4O3","2-Hydroxy-1,4-benzoquinone",null,6.933397574658396,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","gamma-Hexachlorocyclohexane degradation__1,4-Dichlorobenzene degradation","map00361+C07103","C07103",null,null,"HYDROXYBENZOQUINONE",null,1112,null,"GPLIMIJPIZGPIF-UHFFFAOYSA-N","OC1=CC(=O)C=CC1=O",0.51,0.51,{"v":1.00009999999999E-14,"d":"0.00"},{"v":0.09090909090909091,"d":"0.09"},0,0,0,0.008,124.02,1,3,null,-5,{"v":-9,"d":"-9.00"},{"$nulls":4},{"v":10,"d":"10.00"},{"$nulls":7},{"v":0.51,"d":"0.510"},{"v":0.5,"d":"0.500"},{"v":0.46,"d":"0.460"},0,null,"Hydroxybenzoquinone",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[973,124.01941,"C3H8O3S","propanesulfonate",null,7.470327877062015,null,null,"Metacyc",{"$nulls":5},"CPD-10435",{"$nulls":3},"KCXFHTAICRTXLI-UHFFFAOYSA-N","CCCS(O)(=O)=O",-0.27,-2.3,{"v":0,"d":"0.00"},{"v":0.9999999999205672,"d":"1.00"},2,0,0,0.008,124.02,1,3,{"$nulls":7},{"v":-1.1,"d":"-1.10"},{"$nulls":7},{"v":-2.31,"d":"-2.310"},{"v":-2.31,"d":"-2.310"},-2.305,0]
[974,124.02728,"C5H4N2O2","pyrazinoate",{"v":9,"d":"9.00000"},8.94120114714698,null,null,"Metacyc",{"$nulls":5},"PYRAZINOIC-ACID",{"$nulls":3},"NIPZZXUFJPQHNH-UHFFFAOYSA-M","OC(=O)c1cnccn1",-0.42,-0.75,{"v":1.000251188543151E-10,"d":"0.00"},{"v":0.9999974881198781,"d":"1.00"},1,1,0,0.008,124.03,1,4,null,-1,{"v":-4.6,"d":"-4.60"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-2.47,"d":"-2.470"},{"v":-3.81,"d":"-3.810"},-3.944,0,{"$nulls":3},"Trypanocyc",{"$nulls":7},"Ecocyc"]
[975,124.02893,"C3H9O3P","propylphosphonate",null,8.35878637157628,null,null,"Metacyc",{"$nulls":5},"CPD0-1076",{"$nulls":3},"NSETWVJZUWGCKE-UHFFFAOYSA-M","CCCP(O)(O)=O",-0.61,-1.94,{"v":0,"d":"0.00"},{"v":1.8336624060877074,"d":"1.83"},2,0,0,0.016,124.03,2,3,{"$nulls":7},{"v":1.8,"d":"1.80"},{"v":8.3,"d":"8.30"},{"$nulls":6},{"v":-2.63,"d":"-2.630"},{"v":-2.7,"d":"-2.700"},-3.418,0]
[976,124.03244,"C7H5FO","3-fluorobenzaldehyde",null,5.738990985267388,null,null,"Metacyc",{"$nulls":5},"CPD-8780",{"$nulls":3},"PIKNVEVCWAAOMJ-UHFFFAOYSA-N","FC1=CC(C=O)=CC=C1",1.86,1.83,{"v":7.943282347242788e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},124.03,0,1,null,-7.1,{"$nulls":13},{"v":1.83,"d":"1.830"},{"v":1.83,"d":"1.830"},1.828,0]
[977,124.05243,"C7H8O2","o-Methoxyphenol",null,6.23110163088685,null,"Xenobiotics Drugs etc","KEGG_Metacyc_HMDB",null,null,"C01502",null,"HMDB01398","CPD-400","90-05-1",5549,6217,"LHGVFZTZFXWLCP-UHFFFAOYSA-N","COc1ccccc1O",1.51,1.51,{"v":2.053253646518426e-14,"d":"0.00"},{"v":0.09090909090909091,"d":"0.09"},1,1,0,0.008,124.05,1,2,null,-4.9,{"v":-5.1,"d":"-5.10"},{"$nulls":4},{"v":10,"d":"10.00"},{"$nulls":7},{"v":1.51,"d":"1.510"},{"v":1.51,"d":"1.510"},1.469,0,null,"Guaiacol_Catechol monomethyl ether",{"$nulls":6},"Humancyc"]
[978,124.05243,"C7H8O2","4-Methylcatechol",null,6.724176769431805,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc_HMDB","Toluene and xylene degradation__1- and 2-Methylnaphthalene degradation","map00622+C06730","C06730",null,"HMDB00873","4-METHYLCATECHOL","452-86-8",1897,5834,"ZBCATMYQYDCTIZ-UHFFFAOYSA-N","Cc1ccc(O)c(O)c1",1.88,1.88,{"v":1.1321445781074652E-15,"d":"0.00"},{"v":0.20085999891410178,"d":"0.20"},0,1,0,0.016,124.05,2,2,null,-6.2,{"v":-6.3,"d":"-6.30"},{"$nulls":4},{"v":9.6,"d":"9.60"},{"v":13,"d":"13.00"},{"$nulls":6},{"v":1.88,"d":"1.880"},{"v":1.88,"d":"1.880"},1.773,0,null,"3,4-Dihydroxytoluene_1,2-Dihydroxy-4-methylbenzene_4-Methyl-1,2-benzenediol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[979,124.05243,"C7H8O2","3-Hydroxybenzyl alcohol",null,6.955085384666472,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation","map00622+C03351","C03351",null,null,"3-OH-BENZYL-ALCOHOL","620-24-6",1540,null,"OKVJCVWFVRATSG-UHFFFAOYSA-N","OCc1cccc(O)c1",0.9,0.9,{"v":1.585893192458599e-12,"d":"0.00"},{"v":0.28474787990774764,"d":"0.28"},1,1,0,0.016,124.05,2,2,null,-2.8,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":9.4,"d":"9.40"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":0.9,"d":"0.900"},{"v":0.9,"d":"0.900"},0.751,0,null,"3-Hydroxybenzenemethanol",{"$nulls":8},"Yeastcyc"]
[980,124.05243,"C7H8O2","Salicyl alcohol",null,6.983225316386023,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C02323",null,null,"CPD-173","90-01-7",9004,null,"CQRYARSYNCAZFO-UHFFFAOYSA-N","OCc1ccccc1O",0.9,0.9,{"v":1.265234985237383E-12,"d":"0.00"},{"v":0.11181656410572063,"d":"0.11"},1,1,0,0.016,124.05,2,2,null,-2.9,{"v":-5.2,"d":"-5.20"},{"$nulls":4},{"v":9.9,"d":"9.90"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":0.9,"d":"0.900"},{"v":0.9,"d":"0.900"},0.853,0,null,"Saligenin_2-Hydroxybenzyl alcohol_2-(Hydroxymethyl)phenol",{"$nulls":9},"Ecocyc"]
[981,124.05243,"C7H8O2","2,3-Dihydroxytoluene",null,6.7197700289113,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Toluene and xylene degradation__1- and 2-Methylnaphthalene degradation","map00622+C02923","C02923",null,null,"CPD-111","488-17-5",887,null,"PGSWEKYNAOWQDF-UHFFFAOYSA-N","Cc1cccc(O)c1O",1.88,1.88,{"v":1.0023744672545423E-15,"d":"0.00"},{"v":0.20085999891410178,"d":"0.20"},0,1,0,0.016,124.05,2,2,null,-6.3,{"v":-6.3,"d":"-6.30"},{"$nulls":4},{"v":9.6,"d":"9.60"},{"v":13,"d":"13.00"},{"$nulls":6},{"v":1.88,"d":"1.880"},{"v":1.88,"d":"1.880"},1.782,0,null,"3-Methylcatechol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[982,124.05243,"C7H8O2","Orcinol",null,6.674829370441506,null,null,"KEGG_Metacyc","orcinol degradation",null,"C00727",null,null,"ORCINOL-CPD","504-15-4",7780,null,"OIPPWFOQEKKFEE-UHFFFAOYSA-N","CC1=CC(O)=CC(O)=C1",1.95,1.88,{"v":1.999999999999998e-15,"d":"0.00"},{"v":0.5078806838503303,"d":"0.51"},0,1,0,0.016,124.05,2,2,null,-6,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":9,"d":"9.00"},{"v":11.1,"d":"11.10"},{"$nulls":6},{"v":1.88,"d":"1.880"},{"v":1.87,"d":"1.870"},1.598,0,null,"5-Methyl-1,3-benzenediol_5-Methylresorcinol_3,5-Toluenediol_3,5-Dihydroxytoluene"]
[983,124.05243,"C7H8O2","4-hydroxybenzyl alcohol",null,6.9619101411216455,null,null,"Metacyc",{"$nulls":5},"4-HYDROXY-BENZYL-ALCOHOL","623-05-2",null,null,"BVJSUAQZOZWCKN-UHFFFAOYSA-N","OCC1=CC=C(O)C=C1",0.93,0.9,{"v":1.585893192458599e-12,"d":"0.00"},{"v":0.2402537043089885,"d":"0.24"},1,1,0,0.016,124.05,2,2,null,-2.8,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":9.5,"d":"9.50"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":0.9,"d":"0.900"},{"v":0.9,"d":"0.900"},0.778,0]
[984,124.05243,"C7H8O2","4-methylresorcinol",null,6.7024926404300516,null,null,"Metacyc",{"$nulls":5},"4-METHYLRESORCINOL",{"$nulls":3},"FNYDIAAMUCQQDE-UHFFFAOYSA-N","CC1=CC=C(O)C=C1O",1.95,1.88,{"v":1.999999999999998e-15,"d":"0.00"},{"v":0.3401305877583114,"d":"0.34"},0,1,0,0.016,124.05,2,2,null,-6,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":9.3,"d":"9.30"},{"v":11.2,"d":"11.20"},{"$nulls":6},{"v":1.88,"d":"1.880"},{"v":1.87,"d":"1.870"},1.692,0]
[985,124.06366,"C6H8N2O","Methylimidazole acetaldehyde",null,6.285847990625318,"Central","Amino Acid Metabolism","KEGG_HMDB","Histidine metabolism","map00340+C05827","C05827",null,"HMDB04181",null,"19639-03-3",19063,null,"GCQHUBANENYTLB-UHFFFAOYSA-N","Cn1cnc(CC=O)c1",-0.06,-1.11,{"v":1.9912891707283505E-3,"d":"0.00"},{"v":5.0116211602181875E-5,"d":"0.00"},2,1,0,{"v":0,"d":"0.000"},124.06,0,2,null,6.3,{"v":-7.5,"d":"-7.50"},{"$nulls":4},{"v":13.3,"d":"13.30"},{"$nulls":7},{"v":-0.72,"d":"-0.720"},{"v":-0.09,"d":"-0.090"},-0.057,0,null,"1-Methylimidazole-4-acetaldehyde_Methylimidazoleacetaldehyde","Central","TBR",null,null,"lma","tcr","hsa","dme"]
[986,124.06366,"C6H8N2O","N-Propanoylimidazole",null,6.53102663951992,null,null,"KEGG",null,null,"C03007",{"$nulls":3},"4122-52-5",7335,null,"GDBUORNHWAZSNU-UHFFFAOYSA-N","CCC(=O)n1ccnc1",-0.12,-0.19,{"v":7.9432762888630321E-7,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},124.06,0,2,null,2.9,{"v":-4.6,"d":"-4.60"},{"$nulls":12},{"v":-0.13,"d":"-0.130"},{"v":-0.13,"d":"-0.130"},-0.125,0,null,"N-Propionylimidazole"]
[987,124.08882,"C8H12O","[FA (8:2)] 2,4-octadienal",null,5.171697032675633,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000034",{"$nulls":5},"DVVATNQISMINCX-YTXTXJHMSA-N","CCC/C=C/C=C/C=O",2.18,2.18,{"v":7.304416200070041e-14,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},124.088815,0,1,null,-4.136414489,{"$nulls":13},2.177,2.177,2.177,0]
[988,124.08882,"C8H12O","[FA (8:2)] 5,7-octadienal",null,5.120572021165977,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000035",{"$nulls":5},"DAGXMELQLQNAGN-ONEGZZNKSA-N","C=C/C=C/CCCC=O",1.88,1.88,{"v":1.136189498786766E-16,"d":"0.00"},{"v":5.2278115384092968E-7,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},124.088815,0,1,null,-6.944549229,{"$nulls":5},15.28167985,{"$nulls":7},1.876,1.876,1.876,0]
[989,125.01467,"C2H7NO3S","Taurine",{"v":12.78,"d":"12.78000"},11.06230282085916,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Bile acid biosynthesis__Taurine and hypotaurine metabolism","map00120+C00245","C00245",null,"HMDB00251","TAURINE","107-35-7",9406,31,"XOAAWQZATWQOTB-UHFFFAOYSA-N","NCCS(O)(=O)=O",-2.85,-2.85,{"v":0.6661394245831225,"d":"0.67"},{"v":0.9999999999683772,"d":"1.00"},2,0,0,0.016,125.01,2,4,null,9.3,{"$nulls":5},{"v":-1.5,"d":"-1.50"},{"$nulls":7},{"v":-2.85,"d":"-2.850"},{"v":-2.85,"d":"-2.850"},-2.994,0,null,"2-Aminoethanesulfonic acid_Aminoethylsulfonic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[990,125.02418,"C2H8NO3P","(2-Aminoethyl)phosphonate",null,12.06258924546089,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Aminophosphonate metabolism","map00440+C03557","C03557",null,"HMDB11747","CPD-1106","2041-14-7",172,null,"QQVDJLLNRSOCEL-UHFFFAOYSA-N","NCCP(O)(O)=O",-3.07,-3.07,{"v":0.9617134961177453,"d":"0.96"},{"v":1.8881841985991075,"d":"1.89"},2,0,0,0.024,125.02,3,4,null,10.4,{"$nulls":5},{"v":1.5,"d":"1.50"},{"v":8.1,"d":"8.10"},{"$nulls":6},{"v":-3.06,"d":"-3.060"},{"v":-2.86,"d":"-2.860"},-2.458,0,null,"2-Aminoethylphosphonate_Ciliatine","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[991,125.02418,"C2H8NO3P","D-(1-Aminoethyl)phosphonate",null,11.884362620898616,null,null,"KEGG",null,null,"C03782",{"$nulls":3},"6323-97-3",null,null,"UIQSKEDQPSEGAU-UWTATZPHSA-N","C[C@H](N)P(O)(O)=O",-2.63,-2.63,{"v":0.9406490568972323,"d":"0.94"},{"v":1.9921193155187125,"d":"1.99"},1,0,0,0.024,125.02,3,4,null,10.2,{"$nulls":5},{"v":-0.2,"d":"-0.20"},{"v":6.9,"d":"6.90"},{"$nulls":6},{"v":-2.58,"d":"-2.580"},{"v":-2.07,"d":"-2.070"},-2.001,0,null,"D-(1-Aminoethyl)phosphonic acid"]
[992,125.04768,"C6H7NO2","N-Ethylmaleimide",null,6.498765959282206,null,null,"KEGG_Metacyc",null,null,"C02441",null,null,"N-ETHYLMALEIMIDE","128-53-0",7269,null,"HDFGOPSGAURCEO-UHFFFAOYSA-N","CCN1C(=O)C=CC1=O",-0.06,-0.06,{"v":5.011872336272463e-14,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},125.05,0,2,null,-4.3,{"$nulls":13},{"v":-0.06,"d":"-0.060"},{"v":-0.06,"d":"-0.060"},-0.055,0,{"$nulls":11},"Ecocyc"]
[993,125.04768,"C6H7NO2","3-Hydroxyaminophenol",null,7.368359822770414,null,null,"KEGG_Metacyc",null,null,"C14602",null,null,"3-HYDROXYAMINOPHENOL",null,34336,null,"NAKOPKHXTPVJIZ-UHFFFAOYSA-N","ONc1cccc(O)c1",1.18,1.18,{"v":6.3091755213379744E-5,"d":"0.00"},{"v":0.200764491155941,"d":"0.20"},1,1,0,0.024,125.05,3,3,null,4.8,{"v":-2.8,"d":"-2.80"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":9.6,"d":"9.60"},{"v":14.4,"d":"14.40"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":1.18,"d":"1.180"},{"v":1.18,"d":"1.180"},1.073,0,null,"3-Hydroxylaminophenol"]
[994,125.04768,"C6H7NO2","Aminohydroquinone",null,8.10578329398977,null,null,"KEGG_Metacyc",null,null,"C14604",null,null,"AMINOHYDROQUINONE",null,13769,null,"SBXKRBZKPQBLOD-UHFFFAOYSA-N","Nc1cc(O)ccc1O",0.54,-0.02,{"v":7.9432192542684817E-6,"d":"0.00"},{"v":0.07421811560591349,"d":"0.07"},0,1,0,0.024,125.05,3,3,null,3.9,{"v":-5.9,"d":"-5.90"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":10.1,"d":"10.10"},{"v":12.2,"d":"12.20"},{"$nulls":6},{"v":0.53,"d":"0.530"},{"v":0.54,"d":"0.540"},0.505,0]
[995,125.04768,"C6H7NO2","N-Furfurylformamide",null,6.74764532617012,null,null,"KEGG",null,null,"C02854",{"$nulls":6},"RAZUCHVCRRKTKX-UHFFFAOYSA-N","O=CNCc1ccco1",-0.07,-0.07,{"v":1.002511886331509E-10,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},2,1,0,0.008,125.05,1,1,null,-1,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":-0.07,"d":"-0.070"},{"v":-0.07,"d":"-0.070"},-0.071,0]
[996,125.05891,"C5H7N3O","5-Methylcytosine",null,8.308603950482143,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","map00240+C02376","C02376",null,"HMDB02894","CPD0-2018","554-01-8",2094,3247,"LRSASMSXMSNRBT-UHFFFAOYSA-N","CC1=C(N)NC(=O)N=C1",-0.75,-1.21,{"v":6.3411564099377452E-6,"d":"0.00"},{"v":0.07358755611757359,"d":"0.07"},0,1,0,0.016,125.06,2,3,null,3.8,{"v":1.5,"d":"1.50"},{"$nulls":4},{"v":10.1,"d":"10.10"},{"$nulls":7},{"v":-0.76,"d":"-0.760"},{"v":-0.75,"d":"-0.750"},-0.783,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[997,125.05891,"C5H7N3O","2-O-Methylcytosine",null,6.788966209584001,null,null,"HMDB",{"$nulls":4},"HMDB04339",{"$nulls":4},"DHYLZDVDOQLEAQ-UHFFFAOYSA-N","COC1=NC=CC(N)=N1",0.34,-0.82,{"v":7.9426515031088193E-5,"d":"0.00"},{"v":0,"d":"0.00"},1,1,0,0.008,125.06,1,4,null,4.9,{"v":-3.2,"d":"-3.20"},{"$nulls":12},{"v":0.24,"d":"0.240"},{"v":0.34,"d":"0.340"},0.336,0]
[1023,126.0317,"C6H6O3","2-oxohexa-4,5-cyclopropyl-5-enoate",null,7.737808292468312,null,null,"Metacyc","hypoglycin biosynthesis",{"$nulls":4},"CPD-9735",{"$nulls":3},"IZYQYTLECIJWMX-UHFFFAOYSA-M","OC(=O)C(=O)C1CC1=C",0.93,0.26,{"v":1.584893192461111e-19,"d":"0.00"},{"v":0.9999987418705013,"d":"1.00"},2,0,0,0.008,126.03,1,3,null,-9.8,{"$nulls":5},{"v":3.1,"d":"3.10"},{"v":18.1,"d":"18.10"},{"$nulls":6},{"v":-1.55,"d":"-1.550"},{"v":-2.67,"d":"-2.670"},-2.742,0]
[1064,127.97957,"C3H6OCl2","1,3-Dichloro-2-propanol",null,6.312604446413524,null,null,"KEGG",null,null,"C14399",{"$nulls":3},"96-23-1",null,null,"DEWLEGDTCGBNGU-UHFFFAOYSA-N","C(C(CCl)O)Cl",0.87,0.87,{"v":3.821368505784516e-13,"d":"0.00"},{"v":2.6009144304111081E-5,"d":"0.00"},2,0,0,0.008,127.9795702,1,1,null,-3.41778108,{"$nulls":5},13.58486264,{"$nulls":7},{"v":0.87,"d":"0.870"},{"v":0.87,"d":"0.870"},{"v":0.87,"d":"0.870"},0]
[1097,128.08373,"C7H12O2","[FA (3:2/4:0)] 2-isopropyl-2E-butenoic acid",null,6.925443004309232,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020122",{"$nulls":5},"KPEWEFZCRAOPHV-GQCTYLIASA-N","C/C=C(\\C(C)C)/C(=O)O",2.05,2.04,{"v":0,"d":"0.00"},{"v":0.999868420250311,"d":"1.00"},2,0,0,0.008,128.0837296,1,2,{"$nulls":7},5.119246204,{"$nulls":7},1.515,-0.212,-1.323,0]
[1131,129.07898,"C6H11NO2","N4-Acetylaminobutanal",null,6.704048649035729,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism","map00330+C05936","C05936",null,"HMDB04226","CPD-30",null,7386,null,"DDSLGZOYEPKPSJ-UHFFFAOYSA-N","CC(=O)NCCCC=O",-0.96,-0.96,{"v":2.511887689804036e-10,"d":"0.00"},{"v":2.0952583239051218E-6,"d":"0.00"},4,0,0,0.008,129.08,1,2,null,-0.6,{"v":-6.9,"d":"-6.90"},{"$nulls":4},{"v":14.7,"d":"14.70"},{"v":16,"d":"16.00"},{"$nulls":6},{"v":-0.96,"d":"-0.960"},{"v":-0.96,"d":"-0.960"},-0.962,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[1196,130.09938,"C7H14O2","Isoamyl  acetate",null,5.356369230803941,null,null,"KEGG",null,null,"C12296",{"$nulls":3},"123-92-2",31725,null,"MLFHJEHSLIIPHL-UHFFFAOYSA-N","CC(C)CCOC(C)=O",1.53,1.53,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},130.1,0,1,null,-7,{"$nulls":13},{"v":1.53,"d":"1.530"},{"v":1.53,"d":"1.530"},1.533,0]
[1222,131.06948,"C4H9N3O2","Creatine",null,14.0719484408842,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Glycine, serine and threonine metabolism__Arginine and proline metabolism","map00260+C00300","C00300",null,"HMDB00064","CREATINE","57-00-1",3909,7,"CVSVTCORWBXHQV-UHFFFAOYSA-N","CN(CC(O)=O)C(N)=N",-3.1,-3.29,{"v":0.9996020512563261,"d":"1.00"},{"v":0.9999968377323398,"d":"1.00"},2,0,0,0.023,131.07,3,5,null,12.4,{"v":-3.2,"d":"-3.20"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"$nulls":7},{"v":-3.1,"d":"-3.100"},{"v":-3.1,"d":"-3.100"},-3.099,0,null,"alpha-Methylguanidino acetic acid_Methylglycocyamine","Central","TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme"]
[1263,132.04226,"C5H8O4","Dimethylmalonicacid",null,9.58279554439682,null,null,"HMDB",{"$nulls":4},"HMDB02001",{"$nulls":3},6425,"OREAFAJWWJHCOT-UHFFFAOYSA-N","CC(C)(C(O)=O)C(O)=O",0.77,-0.28,{"v":0,"d":"0.00"},{"v":1.9968473745890738,"d":"2.00"},2,0,0,0.015,132.04,2,4,{"$nulls":7},{"v":2.5,"d":"2.50"},{"v":6.5,"d":"6.50"},{"$nulls":6},{"v":-2.17,"d":"-2.170"},{"v":-3.69,"d":"-3.690"},-5.221,0]
[1318,133.07389,"C5H11NO3","1-deoxyxylonojirimycin",null,12.600469446922267,null,null,"Metacyc",{"$nulls":5},"1-DEOXYXYLONOJIRIMYCIN",{"$nulls":3},"RMCNETIHECSPMZ-UHFFFAOYSA-O","OC1CNCC(O)C1O",-2.4,-5.49,{"v":0.2402530733532957,"d":"0.24"},{"v":1.0563280516380758E-4,"d":"0.00"},0,0,0,{"v":0.03,"d":"0.030"},133.07,4,4,null,8.5,{"v":-3.3,"d":"-3.30"},{"v":-3.3,"d":"-3.30"},{"v":-3.6,"d":"-3.60"},null,null,{"v":13,"d":"13.00"},{"v":14.3,"d":"14.30"},{"v":15.2,"d":"15.20"},{"$nulls":5},{"v":-5.08,"d":"-5.080"},{"v":-3.42,"d":"-3.420"},-2.383,0]
[1330,134.03276,"C3H6N2O4","(+)-Ureidoglycolate",null,12.919774253673115,null,null,"KEGG",null,null,"C02766",{"$nulls":3},"103192-53-6",50,null,"NWZYYCVIOKVTII-PVQJCKRUSA-N","NC(=O)N[C@H](O)C(O)=O",-1.95,-2.61,{"v":1.9830003630143407E-13,"d":"0.00"},{"v":1.0001586698757585,"d":"1.00"},2,0,0,{"v":0.03,"d":"0.030"},134.03,4,4,null,-3.8,{"v":-4.4,"d":"-4.40"},{"$nulls":4},{"v":2.9,"d":"2.90"},{"v":12.8,"d":"12.80"},{"v":15,"d":"15.00"},{"$nulls":5},{"v":-4.47,"d":"-4.470"},{"v":-5.43,"d":"-5.430"},-5.479,0,null,"(R)-Ureidoglycolate"]
[1395,136.05243,"C8H8O2","3-methoxybenzaldehyde",null,5.672812714192403,null,null,"Metacyc",{"$nulls":5},"CPD-8779",{"$nulls":3},"WMPDAIZRQDCGFH-UHFFFAOYSA-N","COC1=CC(C=O)=CC=C1",1.47,1.53,{"v":1.5928364748083286E-14,"d":"0.00"},{"v":0,"d":"0.00"},2,1,0,{"v":0,"d":"0.000"},136.05,0,2,null,-4.8,{"v":-7.1,"d":"-7.10"},{"$nulls":12},{"v":1.53,"d":"1.530"},{"v":1.53,"d":"1.530"},1.528,0]
[1402,136.08882,"C9H12O","4-Propylphenol",null,5.4455479503563105,null,null,"KEGG",null,null,"C14311",{"$nulls":3},"645-56-7",null,null,"KLSLBUSXWBJMEC-UHFFFAOYSA-N","CCCc1ccc(O)cc1",3.07,3.07,{"v":3.981071705534954e-15,"d":"0.00"},{"v":0.047726721034203834,"d":"0.05"},2,1,0,0.007,136.09,1,1,null,-5.4,{"$nulls":5},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":3.07,"d":"3.070"},{"v":3.07,"d":"3.070"},3.051,0]
[1462,137.08406,"C8H11NO","N,N-Dimethylaniline N-oxide",null,10.298800830833855,null,null,"KEGG_Metacyc_HMDB",null,null,"C01183",null,"HMDB01466","NN-DIMETHYLANILINE-N-OXIDE",null,7075,6259,"LKQUDAOAMBKKQW-UHFFFAOYSA-N","C[N+](C)([O-])c1ccccc1",-2.41,-2.58,{"v":1.0000398091322253,"d":"1.00"},{"v":1,"d":"1.00"},1,1,0,{"v":0,"d":"0.000"},137.08,0,1,1,4.6,{"$nulls":4},{"v":1,"d":"1.00"},{"$nulls":8},{"v":-2.43,"d":"-2.430"},{"v":-2.41,"d":"-2.410"},-2.408,0,{"$nulls":8},"Humancyc"]
[1498,138.09055,"C6H10N4","Pentylenetetrazole",null,6.427531841625151,null,"Xenobiotics Drugs etc","KEGG",null,null,"C13692",{"$nulls":3},"54-95-5",null,null,"CWRVKFFCRWGWCS-UHFFFAOYSA-N","C1CCc2nnnn2CC1",0.59,0.59,{"v":3.162302778032695e-10,"d":"0.00"},{"v":0,"d":"0.00"},0,1,0,{"v":0,"d":"0.000"},138.09,0,3,null,-0.5,{"v":-5.6,"d":"-5.60"},{"$nulls":12},{"v":0.59,"d":"0.590"},{"v":0.59,"d":"0.590"},0.592,0,null,"Pentetrazol"]
[1553,140.05858,"C6H8N2O2","4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol",null,9.920790370159011,null,"Xenobiotics Drugs etc","KEGG",null,null,"C13693",{"$nulls":3},"64603-91-4",null,null,"ZXRVKCBLGJOCEE-UHFFFAOYSA-N","O=C1NOC2=C1CCNC2",-2.38,-3.8,{"v":0.44268836623770813,"d":"0.44"},{"v":0.9998741233057575,"d":"1.00"},0,1,0,0.014,140.06,2,3,null,8.9,{"v":-6.2,"d":"-6.20"},{"v":-7.8,"d":"-7.80"},{"$nulls":3},{"v":5.1,"d":"5.10"},{"$nulls":7},{"v":-2.53,"d":"-2.530"},{"v":-2.36,"d":"-2.360"},-2.042,0,null,"THIP_Gaboxadol"]
[1594,141.11536,"C8H15NO","Pelletierine",null,8.996746749461227,null,"Biosynthesis of Secondary Metabolites","KEGG","Alkaloid biosynthesis II","map00960+C06182","C06182",{"$nulls":6},"JEIZLWNUBXHADF-UHFFFAOYSA-N","CC(=O)CC1CCCCN1",0.76,-2.48,{"v":0.8797302262568779,"d":"0.88"},{"v":3.08409977654586e-10,"d":"0.00"},2,0,0,0.007,141.1153641,1,2,null,9.86419302,-7.920154414,{"$nulls":4},18.51087158,{"$nulls":7},-2.449,-1.637,-0.156,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[1624,142.03784,"C5H6N2O3","4-Imidazolone-5-acetate",null,9.85553947472335,"Central","Amino Acid Metabolism","KEGG_Metacyc","Histidine metabolism","map00340+C05133","C05133",null,null,"5-HYDROXY-4-IMIDAZOLEACETATE",null,1885,null,"HSZJBFGOEAJYFT-UHFFFAOYSA-N","OC(=O)CC1N=CNC1=O",-2.31,-2.31,{"v":3.1621776633305573E-5,"d":"0.00"},{"v":1.0000388141450975,"d":"1.00"},2,0,0,0.014,142.04,2,4,null,4.5,{"$nulls":5},{"v":3,"d":"3.00"},{"v":13.4,"d":"13.40"},{"v":17.3,"d":"17.30"},{"$nulls":5},{"v":-3.16,"d":"-3.160"},{"v":-4.57,"d":"-4.570"},-4.749,0,null,"Imidazolone acetate_(5-Hydroxyimidazole)-4-acetate_5-Hydroxy-4-imidazoleacetate","Central","TBR",null,null,"lma","tcr","hsa","dme"]
[1661,143.04433,"C3H5N5O2","Tet-glycine",null,10.41078215552519,null,null,"KEGG",null,null,"C13738",{"$nulls":3},"138199-51-6",null,null,"UKBRUIZWQZHXFL-UHFFFAOYSA-N","NC(C(O)=O)c1nnnn1",-4.06,-4.06,{"v":0.006270012341685028,"d":"0.01"},{"v":0.9999999960189283,"d":"1.00"},2,0,0,0.014,142.04,2,7,null,6.8,{"v":-3.6,"d":"-3.60"},{"v":-9.8,"d":"-9.80"},{"$nulls":3},{"v":0.6,"d":"0.60"},{"$nulls":7},{"v":-4.08,"d":"-4.080"},{"v":-4.68,"d":"-4.680"},{"v":-5.3,"d":"-5.300"},0,null,"5-Tetrazolyl-glycine"]
[1719,144.11503,"C8H16O2","[FA ethyl(6:0)] 2-ethyl-hexanoic acid",null,5.885447043789237,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020087",{"$nulls":5},"OBETXYAYXDNJHR-UHFFFAOYSA-N","CCCCC(CC)C(=O)O",{"v":2.8,"d":"2.80"},2.79,{"v":0,"d":"0.00"},{"v":0.9998605362153887,"d":"1.00"},5,0,0,0.007,144.1150298,1,2,{"$nulls":7},5.144522019,{"$nulls":7},2.285,0.563,-0.563,0]
[1752,145.07389,"C6H11NO3","Isobutyrylglycine",null,8.497866218191694,null,null,"HMDB",{"$nulls":4},"HMDB00730",{"$nulls":3},5698,"DCICDMMXFIELDF-UHFFFAOYSA-N","CC(C)C(=O)NCC(O)=O",-0.09,-0.19,{"v":6.309573444403835e-11,"d":"0.00"},{"v":0.9999875693936635,"d":"1.00"},3,0,0,0.014,145.07,2,3,null,-1.2,{"$nulls":5},{"v":4.1,"d":"4.10"},{"v":15.8,"d":"15.80"},{"$nulls":6},{"v":-1.53,"d":"-1.530"},{"v":-3.21,"d":"-3.210"},-3.598,0]
[1795,146.05791,"C6H10O4","(S)-2-Aceto-2-hydroxybutanoate",null,8.27187069403955,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Valine, leucine and isoleucine biosynthesis","map00290+C06006","C06006",null,"HMDB06900","2-ACETO-2-HYDROXY-BUTYRATE","3142-65-2",null,null,"VUQLHQFKACOHNZ-LURJTMIESA-N","CC[C@](O)(C(C)=O)C(O)=O",0.24,-0.01,{"v":1.9960566432035673E-14,"d":"0.00"},{"v":1.000626582413555,"d":"1.00"},3,0,0,0.014,146.06,2,4,null,-4.7,{"v":-8.1,"d":"-8.10"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":12.2,"d":"12.20"},{"v":17.4,"d":"17.40"},{"$nulls":5},{"v":-1.65,"d":"-1.650"},{"v":-3.1,"d":"-3.100"},-3.285,0,null,"(S)-2-Hydroxy-2-ethyl-3-oxobutanoate","Central","TBR","Pbcyc","pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[1844,147.05316,"C5H9NO4","L-Glutamate",{"v":12.21,"d":"12.21000"},15.032532039564767,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Glutamate metabolism__Histidine metabolism__D-Glutamine and D-glutamate metabolism__Glutathione metabolism_Butanoate metabolism_C5-Branched dibasic acid metabolism_Porphyrin and chlorophyll metabolism_Nitrogen metabolism","map00330+C00025","C00025",null,"HMDB00148","GLT","56-86-0",6224,19,"WHUUTDBJXJRKMK-VKHMYHEASA-N","N[C@@H](CCC(O)=O)C(O)=O",-3.38,-3.41,{"v":0.7597469266479578,"d":"0.76"},{"v":1.9999799683421324,"d":"2.00"},4,0,0,{"v":0.02,"d":"0.020"},147.05,3,5,null,9.5,{"$nulls":5},{"v":1.9,"d":"1.90"},{"v":4.3,"d":"4.30"},{"$nulls":6},{"v":-4.58,"d":"-4.580"},{"v":-6.32,"d":"-6.320"},-6.936,0,null,"L-Glutamic acid_L-Glutaminic acid_Glutamate","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[1860,147.06841,"C9H9NO","Indole-3-carbinol",null,6.680156153304797,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB05785","CPDQT-428",null,24814,null,"IVYPNXXAYMYVSP-UHFFFAOYSA-N","OCC1=CNC2=CC=CC=C12",1.3,1.3,{"v":1.9952623149649015E-12,"d":"0.00"},{"v":8.4444632461827976E-7,"d":"0.00"},1,2,0,0.014,147.07,2,1,null,-2.7,{"$nulls":5},{"v":15.1,"d":"15.10"},{"v":16.3,"d":"16.30"},{"$nulls":6},{"v":1.31,"d":"1.310"},{"v":1.31,"d":"1.310"},1.305,0]
[1925,149.02992,"C8H7NS","Benzyl thiocyanate",null,5.356351932309901,null,null,"KEGG_Metacyc",null,null,"C02660",null,null,"CPD-65","3012-37-1",3055,null,"ABNDFSOIUFLJAH-UHFFFAOYSA-N","N#CSCc1ccccc1",2.51,2.51,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},2,1,0,{"v":0,"d":"0.000"},149.03,0,1,{"$nulls":15},{"v":2.51,"d":"2.510"},{"v":2.51,"d":"2.510"},2.513,0]
[1928,149.03242,"C4H7NO5","threo-3-Hydroxy-L-aspartate",null,18.169683617159997,null,null,"KEGG_Metacyc",null,null,"C11511",null,null,"THREO-3-HYDROXY-L-ASPARTATE","7298-99-9",10696,null,"YYLQUHNPNCGKJQ-LWMBPPNESA-N","N[C@@H]([C@H](O)C(O)=O)C(O)=O",-4.55,-4.71,{"v":0.5573116337623556,"d":"0.56"},{"v":2.0000170422379164,"d":"2.00"},3,0,0,0.027,149.03,4,6,null,9.1,{"v":-4.2,"d":"-4.20"},{"$nulls":4},{"v":2.6,"d":"2.60"},{"v":3.4,"d":"3.40"},{"v":13.7,"d":"13.70"},{"$nulls":5},{"v":-6.45,"d":"-6.450"},{"v":-7.74,"d":"-7.740"},-8.087,0,null,"L-threo-3-Hydroxyaspartate"]
[1992,150.05283,"C5H10O5","alpha-D-Xylose",null,10.902599274123707,null,null,"KEGG",null,null,"C02205",{"$nulls":3},"6763-34-4",10272,null,"SRBFZHDQGSBBOR-LECHCGJUSA-N","O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O",-2.3,-2.3,{"v":7.212679728036834e-13,"d":"0.00"},{"v":0.005162191620790148,"d":"0.01"},0,0,0,0.027,150.05,4,5,null,-3.5,{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-4.4,"d":"-4.40"},{"v":-4.4,"d":"-4.40"},null,{"v":11.3,"d":"11.30"},{"v":12.8,"d":"12.80"},{"v":13.8,"d":"13.80"},{"v":15,"d":"15.00"},{"$nulls":4},{"v":-2.3,"d":"-2.300"},{"v":-2.3,"d":"-2.300"},-2.304,0]
[2024,150.10447,"C10H14O","[PR] (-)-Carvone",null,5.495554769029617,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Monoterpenoid biosynthesis__Limonene and pinene degradation","map00902+C01767","C01767","LMPR0102090007",null,"CPD-1089","6485-40-1",86,41072,"ULDHMXUKGWMISQ-SECBINFHSA-N","CC(=C)[C@@H]1CC=C(C)C(=O)C1",2.55,2.55,{"v":1.995262314968843e-14,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},150.1,0,1,null,-4.7,{"$nulls":13},{"v":2.55,"d":"2.550"},{"v":2.55,"d":"2.550"},2.553,0,null,"(-)-Carvone_(4R)-Carvone",null,"TBR",null,null,"lma","tcr",null,"dme"]
[2083,151.09971,"C9H13NO","alpha-Methyl-m-tyramine",null,8.94250403640401,null,null,"KEGG",null,null,"C11776",{"$nulls":3},"1075-61-2",null,null,"WTDGMHYYGNJEKQ-UHFFFAOYSA-N","CC(N)Cc1cccc(O)c1",0.94,-1.53,{"v":0.833662469183441,"d":"0.83"},{"v":0.038286503882254706,"d":"0.04"},2,1,0,0.013,151.1,2,2,null,9.7,{"v":-5.5,"d":"-5.50"},{"$nulls":4},{"v":10.4,"d":"10.40"},{"$nulls":7},{"v":-1.52,"d":"-1.520"},{"v":-0.95,"d":"-0.950"},0.438,0,null,"Gepefrine"]
[2124,152.04734,"C8H8O3","4-Hydroxy-3-methylbenzoicacid",null,7.726697982574706,null,null,"HMDB",{"$nulls":4},"HMDB04815",{"$nulls":4},"LTFHNKUKQYVHDX-UHFFFAOYSA-N","CC1=CC(=CC=C1O)C(O)=O",1.84,1.79,{"v":7.943282347242815e-16,"d":"0.00"},{"v":1.0908839726757174,"d":"1.09"},1,1,0,0.013,152.05,2,3,null,-6.1,{"$nulls":5},{"v":4.4,"d":"4.40"},{"v":10,"d":"10.00"},{"$nulls":6},{"v":0.69,"d":"0.690"},{"v":-1.06,"d":"-1.060"},-1.693,0]
[2149,152.12012,"C10H16O","[PR] (1S,4R)-Iso-dihydrocarvone",null,5.448492534668993,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Limonene and pinene degradation","map00903+C11401","C11401","LMPR0102090036",null,"CPD-10040",null,166,41128,"AZOCECCLWFDTAP-DTWKUNHWSA-N","C[C@H]1CC[C@H](CC1=O)C(C)=C",2.7,2.7,{"v":3.9810717055349855E-17,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},152.12,0,1,null,-7.4,{"$nulls":13},{"v":2.7,"d":"2.700"},{"v":2.7,"d":"2.700"},2.702,0,null,"(1S,4R)-Iso-dihydrocarvone",null,"TBR",null,null,"lma","tcr",null,"dme"]
[2191,153.04259,"C7H7NO3","4-Nitroanisole",null,7.6177489752719945,null,null,"KEGG",null,null,"C07555",{"$nulls":3},"100-17-4",1911,null,"BNUHAJGCKIQFGE-UHFFFAOYSA-N","CNc1ccc(cc1)[N+]([O-])=O",1.39,1.39,{"v":1.0000000031622776,"d":"1.00"},{"v":1.0000000000316227,"d":"1.00"},2,1,0,0.007,152.06,1,3,1,0.5,{"$nulls":4},{"v":1,"d":"1.00"},{"v":19.5,"d":"19.50"},{"$nulls":7},{"v":1.39,"d":"1.390"},{"v":1.39,"d":"1.390"},1.386,0,null,"p-Nitroanisole"]
[2245,154.09938,"C9H14O2","[FA (9:1)] 6-nonynoic acid",null,5.718846318231265,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030507",{"$nulls":5},"JYHVTTAHMRXBQX-UHFFFAOYSA-N","CCC#CCCCCC(=O)O",2.73,2.71,{"v":0,"d":"0.00"},{"v":0.9999373092134306,"d":"1.00"},6,0,0,0.006,154.0993797,1,2,{"$nulls":7},4.797230946,{"$nulls":7},1.949,0.174,-0.717,0]
[2282,155.01379,"C7H6NOCl","m-Chlorobenzamide",null,6.178283578007469,null,null,"KEGG",null,null,"C11731",{"$nulls":3},"618-48-4",null,null,"MJTGQALMWUUPQM-UHFFFAOYSA-N","NC(=O)c1cccc(Cl)c1",1.43,1.43,{"v":5.011872336021526e-11,"d":"0.00"},{"v":7.9432192520095566E-6,"d":"0.00"},1,1,0,0.006,155.01,1,1,null,-1.3,{"$nulls":5},{"v":14.1,"d":"14.10"},{"$nulls":7},{"v":1.43,"d":"1.430"},{"v":1.43,"d":"1.430"},1.428,0,null,"3-Chlorobenzamide"]
[2323,156.03419,"C8H9OCl","4-Chloro-3,5-dimethylphenol",null,5.611026559026662,null,"Xenobiotics Drugs etc","KEGG",null,null,"C14715",{"$nulls":3},"88-04-0",null,null,"OSDLLIBGSJNGJE-UHFFFAOYSA-N","CC1=CC(=CC(=C1Cl)C)O",{"v":3.3,"d":"3.30"},{"v":3.3,"d":"3.30"},{"v":5.476663883337819e-16,"d":"0.00"},{"v":0.384090209279239,"d":"0.38"},0,1,0,0.006,156.0341926,1,1,null,-6.261483912,{"$nulls":5},9.205083871,{"$nulls":7},{"v":3.3,"d":"3.300"},3.294,3.092,0,null,"Chloroxylenol"]
[2370,156.15142,"C10H20O","[PR] beta-Citronellol",null,5.086664099680672,null,"Lipids: Prenols","KEGG_Lipidmaps","Geraniol degradation","map00281+C09849","C09849","LMPR0102010007",null,null,"106-22-9",10360,41101,"QMVPMAAFGQKVCJ-SNVBAGLBSA-N","C[C@@H](CCO)CCC=C(C)C",2.75,2.75,{"v":1.2589254117783173E-11,"d":"0.00"},{"v":7.9432822841470548E-9,"d":"0.00"},5,0,0,0.006,156.15,1,1,null,-1.9,{"$nulls":5},{"v":17.1,"d":"17.10"},{"$nulls":7},{"v":2.75,"d":"2.750"},{"v":2.75,"d":"2.750"},2.752,0,null,"beta-Citronellol_(R)-(+)-Citronellol"]
[2374,156.15142,"C10H20O","(+)-isomenthol",null,5.708073204826967,null,null,"Metacyc","menthol biosynthesis",{"$nulls":4},"CPD-4944",{"$nulls":3},"NOOLISFMXDJSKH-BBBLOLIVSA-N","CC1CCC(C(C1)O)C(C)C",2.66,2.66,{"v":1.553158432557026e-10,"d":"0.00"},{"v":2.820672276331446e-11,"d":"0.00"},1,0,0,0.006,156.1514153,1,1,null,-0.808784241,{"$nulls":5},19.54964737,{"$nulls":7},2.664,2.664,2.664,0]
[2425,158.09429,"C8H14O3","[FA oxo(8:0)] 5-oxo-octanoic acid",null,6.1869186662761955,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060019",{"$nulls":5},"OHGVWVVPDOAZSH-UHFFFAOYSA-N","CCCC(=O)CCCC(=O)O",1.52,1.49,{"v":4.497157005557497e-17,"d":"0.00"},{"v":0.9999515054635243,"d":"1.00"},6,0,0,0.006,158.0942943,1,3,null,-7.34706195,{"$nulls":5},4.685713874,{"$nulls":7},0.645,-1.132,-1.943,0]
[2481,160.01719,"C6H5FO4","2-fluoromuconate",null,10.075891911469832,null,null,"Metacyc",{"$nulls":5},"CPD-10879",{"$nulls":4},"OC(=O)C=CC=C(F)C(O)=O",0.1,-0.24,{"v":0,"d":"0.00"},{"v":1.99998315132026,"d":"2.00"},3,0,0,0.012,160.02,2,4,{"$nulls":7},{"v":3,"d":"3.00"},{"v":4.2,"d":"4.20"},{"$nulls":6},{"v":-3.34,"d":"-3.340"},{"v":-6.12,"d":"-6.120"},-6.623,0]
[2522,160.10994,"C8H16O3","[FA hydroxy(8:0)] 5-hydroxy-octanoic acid",null,6.595824786241347,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050227",{"$nulls":5},"LAWNVEFFZXVKAN-UHFFFAOYSA-N","CCCC(CCCC(=O)O)O",1.31,1.3,{"v":5.888507044928841E-11,"d":"0.00"},{"v":0.9999250797189797,"d":"1.00"},6,0,0,0.012,160.1099444,2,3,null,-1.229994801,{"$nulls":5},{"v":4.874633438,"d":"4.87"},{"v":18.58666119,"d":"18.59"},{"$nulls":6},0.596,-1.172,-2.118,0]
[2551,161.06881,"C6H11NO4","4-Methyl-L-glutamate",null,13.977687871713336,"Central","Carbohydrate Metabolism","KEGG","C5-Branched dibasic acid metabolism","map00660+C06234","C06234",{"$nulls":6},"KRKRAOXTGDJWNI-BKLSDQPFSA-N","CC(C[C@H](N)C(O)=O)C(O)=O",-2.84,-2.86,{"v":0.7597469266479578,"d":"0.76"},{"v":1.9999799477749596,"d":"2.00"},4,0,0,0.019,161.07,3,5,null,9.5,{"$nulls":5},{"v":2,"d":"2.00"},{"v":4.3,"d":"4.30"},{"$nulls":6},{"v":-3.97,"d":"-3.970"},{"v":-5.72,"d":"-5.720"},-6.389,0,null,null,"Central"]
[2573,161.98839,"C6H4O2ClF","5-chloro-3-fluorocatechol",null,6.5645990833622925,null,null,"Metacyc",{"$nulls":5},"CPD-10878",{"$nulls":4},"OC1=CC(Cl)=CC(F)=C1O",2.14,2.11,{"v":3.5118864315095815E-16,"d":"0.00"},{"v":0.9469190692386663,"d":"0.95"},0,1,0,0.012,161.99,2,2,null,-6.6,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":7.8,"d":"7.80"},{"v":11.2,"d":"11.20"},{"$nulls":6},{"v":2.11,"d":"2.110"},{"v":1.97,"d":"1.970"},0.936,0]
[2614,162.06808,"C10H10O2","cis-1,2-Dihydronaphthalene-1,2-diol",null,6.956500388745792,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Naphthalene and anthracene degradation","map00626+C04314","C04314",null,null,"CIS-12-DIHYDRONAPHTHALENE-12-DIOL",null,10458,null,"QPUHWUSUBHNZCG-VHSXEESVSA-N","O[C@H]1C=Cc2ccccc2[C@H]1O",1,1,{"v":7.143349365700764E-13,"d":"0.00"},{"v":6.50870119613918e-05,"d":"0.00"},0,1,0,0.012,162.07,2,2,null,-3.4,{"v":-3.5,"d":"-3.50"},{"$nulls":4},{"v":13.2,"d":"13.20"},{"v":14.7,"d":"14.70"},{"$nulls":6},{"v":1,"d":"1.000"},{"v":1,"d":"1.000"},0.996,0,null,"(1R,2S)-1,2-Dihydronaphthalene-1,2-diol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[2675,163.09971,"C10H13NO","EPA",null,5.81454717986332,null,null,"KEGG",null,null,"C11487",{"$nulls":3},"5465-00-9",null,null,"QDHFDXDMKYJPSC-UHFFFAOYSA-N","CCNC(=O)Cc1ccccc1",1.38,1.38,{"v":9.9999999999e-12,"d":"0.00"},{"v":7.943281716285494E-8,"d":"0.00"},3,1,0,0.006,163.1,1,1,null,-2,{"$nulls":5},{"v":16.1,"d":"16.10"},{"$nulls":7},{"v":1.39,"d":"1.390"},{"v":1.39,"d":"1.390"},1.385,0,null,"N-Ethylphenylacetamide"]
[2721,164.06847,"C6H12O5","(-)-Viburnitol",null,12.258509985607335,null,null,"KEGG",null,null,"C08259",{"$nulls":3},"488-76-6",124,null,"IMPKVMRTXBRHRB-TVIMKVIFSA-N","O[C@@H]1C[C@@H](O)[C@@H](O)C(O)[C@H]1O",-3.09,-3.09,{"v":2.0154806184122776E-12,"d":"0.00"},{"v":2.8772224954688741E-4,"d":"0.00"},0,0,0,{"v":0.03,"d":"0.030"},164.07,5,5,null,-3.2,{"v":-3.2,"d":"-3.20"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},null,{"v":12.6,"d":"12.60"},{"v":13.5,"d":"13.50"},{"v":14.4,"d":"14.40"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-3.09,"d":"-3.090"},{"v":-3.09,"d":"-3.090"},-3.092,0]
[2771,165.06506,"C6H7N5O","7,8-dihydropterin",null,9.13817822016589,null,null,"Metacyc",{"$nulls":5},"CPD0-1718",{"$nulls":3},"PXZWKVIXSKSCFR-UHFFFAOYSA-N","NC1=NC2=C(N=CCN2)C(=O)N1",-1.2,-2.24,{"v":1.2601684885027819E-5,"d":"0.00"},{"v":0.012432736839335583,"d":"0.01"},0,1,0,0.018,165.07,3,5,null,4.1,{"v":1.1,"d":"1.10"},{"v":-6.6,"d":"-6.60"},{"v":-6.7,"d":"-6.70"},null,null,{"v":10.9,"d":"10.90"},{"v":17.8,"d":"17.80"},{"$nulls":6},{"v":-1.57,"d":"-1.570"},{"v":-1.56,"d":"-1.560"},-1.561,0]
[2812,166.04908,"C6H6N4O2","3-Methylxanthine",null,8.126413463691797,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Caffeine metabolism","map00232+C16357","C16357",null,"HMDB01886","3-METHYLXANTHINE","1076-22-8",null,2820,"GMSNIKWWOQHZGF-UHFFFAOYSA-N","CN1C2=C(NC=N2)C(=O)NC1=O",-0.99,-0.99,{"v":1.584893292458599E-12,"d":"0.00"},{"v":0.09092168000472153,"d":"0.09"},0,2,0,0.012,166.05,2,3,null,-2.8,{"v":-10,"d":"-10.00"},{"$nulls":4},{"v":10,"d":"10.00"},{"v":13.9,"d":"13.90"},{"$nulls":6},{"v":-0.99,"d":"-0.990"},{"v":-0.99,"d":"-0.990"},-1.036,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[2853,166.09938,"C10H14O2","1-(3,4-dimethylphenyl)ethane-1,2-diol",null,6.213221498003909,null,null,"Metacyc",{"$nulls":5},"1-34-DIMETHYLPHENYLETHANE-12-DIOL",{"$nulls":3},"KVNYZDJRJUBWOJ-UHFFFAOYSA-N","CC1=CC=C(C=C1C)C(O)CO",1.47,1.6,{"v":1.5011872336260202E-12,"d":"0.00"},{"v":2.0203413630516641E-5,"d":"0.00"},2,1,0,0.012,166.1,2,2,null,-3,{"v":-3.3,"d":"-3.30"},{"$nulls":4},{"v":13.7,"d":"13.70"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":1.6,"d":"1.600"},{"v":1.6,"d":"1.600"},1.602,0]
[2855,166.09938,"C10H14O2","4-oxahomoadamantan-5-one",null,5.957934042189734,null,null,"Metacyc","adamantanone degradation",{"$nulls":4},"CPD-745",null,20462,null,"ZSCDRSWJZRRPGN-UHFFFAOYSA-N","O=C1OC2CC3CC(C2)CC1C3",1.5,1.72,{"v":7.943282347242788e-17,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},166.1,0,1,null,-7.1,{"$nulls":13},{"v":1.72,"d":"1.720"},{"v":1.72,"d":"1.720"},1.723,0]
[2904,167.98238,"C3H5O6P","3-Phosphonopyruvate",null,11.468068877402077,"Central","Amino Acid Metabolism","KEGG_Metacyc","Aminophosphonate metabolism","map00440+C02798","C02798",null,null,"CPD-235",null,1662,null,"CHDDAVCOAOFSLD-UHFFFAOYSA-N","OC(=O)C(=O)CP(O)(O)=O",-1.31,-3.64,{"v":1e-19,"d":"0.00"},{"v":2.7992389513088054,"d":"2.80"},3,0,0,0.018,167.98,3,6,null,-10,{"$nulls":5},{"v":1.6,"d":"1.60"},{"v":3,"d":"3.00"},{"v":8.4,"d":"8.40"},{"v":19.5,"d":"19.50"},{"$nulls":4},{"v":-6.07,"d":"-6.070"},{"v":-7.19,"d":"-7.190"},-7.921,0,null,null,"Central","Trypanocyc_TBR",null,"pfa","lma","tcr","hsa","dme"]
[2951,168.11503,"C10H16O2","(4S,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone",null,5.635952082115977,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Limonene and pinene degradation","map00903+C11414","C11414",null,null,"CPD-10064",null,233,null,"DNWZWUWUDAGNJB-BDAKNGLRSA-N","C[C@@H]1CC[C@@H](CC(=O)O1)C(C)=C",2.13,2.13,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},168.12,0,1,null,-7,{"$nulls":13},{"v":2.13,"d":"2.130"},{"v":2.13,"d":"2.130"},2.126,0,{"$nulls":3},"TBR",null,null,"lma","tcr",null,"dme"]
[3011,169.01401,"C3H8NO5P","2-Amino-3-phosphonopropanoate",null,17.825518490321205,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Aminophosphonate metabolism","map00440+C05672","C05672",null,"HMDB00370","CPD0-1615",null,null,5359,"LBTABPSJONFLPO-UHFFFAOYSA-N","NC(CP(O)(O)=O)C(O)=O",-3.72,-4.7,{"v":0.8631931113967902,"d":"0.86"},{"v":2.863192886751735,"d":"2.86"},3,0,0,0.024,169.01,4,6,null,9.8,{"$nulls":5},{"v":1.4,"d":"1.40"},{"v":2.3,"d":"2.30"},{"v":8.2,"d":"8.20"},{"$nulls":5},{"v":-6.49,"d":"-6.490"},{"v":-7,"d":"-7.000"},-7.829,0,null,"Phosphonoalanine","Central",{"$nulls":5},"hsa","dme"]
[3052,169.99803,"C3H7O6P","DL-Glyceraldehyde 3-phosphate",null,11.562160700503764,null,null,"KEGG","superpathway of glycolysis and Entner-Doudoroff __ D-galactonate degradation __ Entner-Doudoroff pathway III (semi-phosphorylative) __ superpathway of gluconate degradation __ Entner-Doudoroff pathway I __ pentose phosphate pathway",null,"C00661",{"$nulls":3},"591-59-3",5446,null,"LXJXRIRHZLFYRP-UHFFFAOYSA-N","OC(COP(O)(O)=O)C=O",-1.8,-3.72,{"v":1.5851443811040107E-13,"d":"0.00"},{"v":1.997652846576702,"d":"2.00"},4,0,1,0.018,170,3,5,null,-3.8,{"v":-7.6,"d":"-7.60"},{"$nulls":4},{"v":1.4,"d":"1.40"},{"v":6.4,"d":"6.40"},{"v":12.8,"d":"12.80"},{"v":18.8,"d":"18.80"},{"$nulls":4},{"v":-4.22,"d":"-4.220"},{"v":-5.18,"d":"-5.180"},-6.343,0]
[3076,170.0943,"C9H14O3","Furfural diethyl acetal",null,5.11364254533266,null,null,"KEGG",null,null,"C14280",{"$nulls":3},"13529-27-6",null,null,"SEILDMUKBMYIEZ-UHFFFAOYSA-N","CCOC(OCC)c1ccco1",1.9,1.9,{"v":2.7946978512615865E-13,"d":"0.00"},{"v":0,"d":"0.00"},5,1,0,{"v":0,"d":"0.000"},170.09,0,2,null,-3.6,{"v":-4.6,"d":"-4.60"},{"v":-5.5,"d":"-5.50"},{"$nulls":11},{"v":1.9,"d":"1.900"},{"v":1.9,"d":"1.900"},1.902,0]
[3103,170.16707,"C11H22O","[FA (11:0)] undecanal",null,4.307653898905751,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000064",{"$nulls":5},"KMPQYAYAQWNLME-UHFFFAOYSA-N","CCCCCCCCCCC=O",3.88,3.88,{"v":1.1368260061531205E-16,"d":"0.00"},{"v":2.7828247621407467E-7,"d":"0.00"},9,0,0,{"v":0,"d":"0.000"},170.1670653,0,1,null,-6.944306,{"$nulls":5},15.55551402,{"$nulls":7},3.875,3.875,3.875,0]
[3172,172.14633,"C10H20O2","p-Menthane-3,8-diol",null,6.594482277823639,null,null,"KEGG_Metacyc",null,null,"C02904",null,null,"PARA-MENTHANE-38-DIOL","91739-72-9",null,41079,"LMXFTMYMHGYJEI-IWSPIJDZSA-N","C[C@@H]1CC[C@@H](C(O)C1)C(C)(C)O",1.23,1.23,{"v":2.8438186042511803E-12,"d":"0.00"},{"v":3.0130671043907406E-6,"d":"0.00"},1,0,0,0.012,172.15,2,2,null,-2.8,-2.9,{"$nulls":4},14.6,15.3,{"$nulls":6},{"v":1.24,"d":"1.240"},{"v":1.24,"d":"1.240"},1.235,0]
[3210,173.14158,"C9H19NO2","[FA amino(9:0)] 9-amino-nonanoic acid",null,8.733150952457878,null,"Lipids: Fatty Acyls","Lipidmaps","Amino Fatty Acids",null,null,"LMFA01100010",{"$nulls":5},"VWPQCOZMXULHDM-UHFFFAOYSA-N","C(CCCCN)CCCC(=O)O",-2.93,-1.46,{"v":0.9413519729041079,"d":"0.94"},{"v":0.9999537375690363,"d":"1.00"},8,0,0,0.012,173.1415789,2,3,null,10.20549863,{"$nulls":5},4.665248542,{"$nulls":7},-2.253,-2.968,-2.788,0]
[3251,174.07931,"C10H10N2O","Indole-3-acetaldoxime",null,6.0186318424044565,"Central","Amino Acid Metabolism","KEGG_Metacyc","Tryptophan metabolism","map00380+C05836","C05836",null,null,"INDOLE-3-ACETALDOXIME",null,5903,null,"ZLIGRGHTISHYNH-WUXMJOGZSA-N","ON=CCc1cnc2ccccc12",1.29,0.07,{"v":1.2627480125456739E-4,"d":"0.00"},{"v":0.09090909090909091,"d":"0.09"},2,1,0,0.006,173.07,1,3,null,5.1,{"v":2.6,"d":"2.60"},{"$nulls":4},{"v":10,"d":"10.00"},{"$nulls":7},{"v":1.14,"d":"1.140"},{"v":1.29,"d":"1.290"},1.253,0,null,null,"Central","TBR",null,null,"Leishcyc"]
[3297,175.08446,"C7H13NO4","Calystegin B2",null,12.548716264099717,null,null,"KEGG",null,null,"C10851",{"$nulls":3},"127414-85-1",null,null,"FXFBVZOJVHCEDO-NMACYSKISA-N","O[C@H]1C2CCC(O)(N2)[C@@H](O)[C@@H]1O",-2.15,-5.38,{"v":0.28474724895168324,"d":"0.28"},{"v":8.8391852017414272E-4,"d":"0.00"},0,0,0,0.029,175.08,5,5,null,8.6,{"v":-3.4,"d":"-3.40"},{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-3.9,"d":"-3.90"},null,{"v":12.1,"d":"12.10"},{"v":13.1,"d":"13.10"},{"v":14,"d":"14.00"},{"v":15.1,"d":"15.10"},{"$nulls":4},{"v":-5,"d":"-5.000"},{"v":-3.35,"d":"-3.350"},-2.288,0,null,"Calystegine B2"]
[3302,175.09569,"C6H13N3O3","O-[L-norvalyl-5]-isourea",null,15.240809389125188,null,null,"Metacyc",{"$nulls":5},"CPD0-1691",{"$nulls":4},"NC(CCCOC(N)=N)C(O)=O",-3.5,-5.74,{"v":1.4763299315499328,"d":"1.48"},{"v":0.9999998415107059,"d":"1.00"},6,0,0,0.023,175.1,4,6,null,9.8,{"v":9.2,"d":"9.20"},{"v":-9,"d":"-9.00"},{"$nulls":3},{"v":2.2,"d":"2.20"},{"$nulls":7},{"v":-5.7,"d":"-5.700"},{"v":-5.1,"d":"-5.100"},-3.858,0]
[3343,176.05456,"C4H8N4O4","Allantoate",null,12.760119001082572,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Purine metabolism","map00230+C00499","C00499",null,"HMDB01209","ALLANTOATE","99-16-1",2593,343,"NUCLJNSWZCHRKL-UHFFFAOYSA-N","NC(=O)NC(NC(N)=O)C(O)=O",-2.57,-3.02,{"v":8.943282347236413e-13,"d":"0.00"},{"v":1.0000149852766556,"d":"1.00"},3,0,0,0.028,176.05,5,4,null,-3.1,{"v":-4,"d":"-4.00"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":13.9,"d":"13.90"},{"v":14.4,"d":"14.40"},{"v":19.8,"d":"19.80"},{"$nulls":4},{"v":-4.81,"d":"-4.810"},{"v":-6.01,"d":"-6.010"},-6.099,0,null,"Allantoic acid","Central","Trypanocyc_TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[3381,177.04597,"C6H11NO3S","S-[(E)-Prop-1-enyl]-L-cysteine S-oxide",null,8.925308116314053,null,null,"KEGG_Metacyc","isoalliin degradation",null,"C08295",null,null,"CPD-9307","23315-20-0",null,null,"OKYHUOHBRKWCQJ-FTJYXMLISA-N","C\\C=C\\S(=O)C[C@H](N)C(O)=O",-3.64,-3.65,{"v":0.20076000891360307,"d":"0.20"},{"v":0.9999999369042696,"d":"1.00"},4,0,0,0.011,177.05,2,4,null,8.4,{"v":-3.3,"d":"-3.30"},{"$nulls":4},{"v":1.8,"d":"1.80"},{"$nulls":7},{"v":-3.64,"d":"-3.640"},{"v":-3.68,"d":"-3.680"},-4.205,0]
[3434,178.04774,"C6H10O6","L-sorbosone",null,8.190131596450572,null,"Carbohydrate Metabolism","Metacyc","2-keto-L-gulonate biosynthesis __ L-ascorbate biosynthesis V",{"$nulls":4},"L-SORBOSONE",null,48657,null,"DCNMIDLYWOTSGK-KVQBGUIXSA-N","OCC(O)C(O)C(O)C(=O)C=O",-2.5,-2.36,{"v":1.615754791840811E-12,"d":"0.00"},{"v":0.7152860844033663,"d":"0.72"},5,0,0,0.022,178.05,4,6,null,-3,{"v":-3.5,"d":"-3.50"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-9.1,"d":"-9.10"},null,{"v":8.6,"d":"8.60"},{"v":13.5,"d":"13.50"},{"v":14.8,"d":"14.80"},{"v":15.9,"d":"15.90"},{"v":18.1,"d":"18.10"},{"$nulls":3},{"v":-2.36,"d":"-2.360"},{"v":-2.39,"d":"-2.390"},-2.894,0]
[3477,179.05824,"C9H9NO3","4-oxo-4-(3-pyridyl)-butanoate",null,7.3832509468133445,null,null,"Metacyc","nicotine degradation III __ nicotine degradation II",{"$nulls":4},"CPD-3192",{"$nulls":3},"JGSUNMCABQUBOY-UHFFFAOYSA-M","OC(=O)CCC(=O)C1=CN=CC=C1",-0.92,-0.53,{"v":9.9999000010003889E-6,"d":"0.00"},{"v":0.9999975279305935,"d":"1.00"},4,1,0,0.006,179.06,1,4,null,4,{"v":-9.4,"d":"-9.40"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":16.4,"d":"16.40"},{"$nulls":6},{"v":-1.8,"d":"-1.800"},{"v":-3.22,"d":"-3.220"},-3.386,0,{"$nulls":8},"Humancyc"]
[3543,180.06339,"C6H12O6","D-Hexose",null,11.19236077863225,"Central","Carbohydrate Metabolism","KEGG_Metacyc",null,null,"C00738",null,null,"D-HEXOSE",null,4194,null,"WQZGKKKJIJFFOK-UHFFFAOYSA-N","OCC1OC(O)C(O)C(O)C1O",-2.93,-2.93,{"v":1.6164181328814924E-12,"d":"0.00"},{"v":0.00521543999404706,"d":"0.01"},1,0,0,0.028,180.06,5,6,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-4.4,"d":"-4.40"},null,{"v":11.3,"d":"11.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"$nulls":3},{"v":-2.93,"d":"-2.930"},{"v":-2.93,"d":"-2.930"},-2.935,0,null,null,"Central","Trypanocyc"]
[3544,180.06339,"C6H12O6","D-Fuconate",null,11.870994157770022,"Central","Carbohydrate Metabolism","KEGG_Metacyc","Fructose and mannose metabolism","map00051+C01680","C01680",null,null,"D-FUCONATE",null,4127,null,"NBFWIISVIFCMDK-MGCNEYSASA-N","C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O",-2.36,-2.65,{"v":1.5008335980094682E-12,"d":"0.00"},{"v":1.0002232784736955,"d":"1.00"},4,0,0,0.028,180.06,5,6,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4.3,"d":"-4.30"},null,null,{"v":3.5,"d":"3.50"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.8,"d":"14.80"},{"v":15.6,"d":"15.60"},{"$nulls":3},{"v":-4.32,"d":"-4.320"},{"v":-5.73,"d":"-5.730"},-5.887,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[3602,180.08988,"C9H12N2O2","Tyrosinamide",null,7.215498778804818,null,null,"HMDB",{"$nulls":4},"HMDB13319",{"$nulls":5},"NC(CC1=CC=C(O)C=C1)C(N)=O",{"v":-0.2,"d":"-0.20"},-3.05,{"v":0.09678159570485816,"d":"0.10"},{"v":0.23194803485135437,"d":"0.23"},3,1,0,0.0166,{"v":180.2,"d":"180.20"},3,3,null,8.03,-4.42,-5.96,{"$nulls":3},9.52,16.42,{"$nulls":6},-2.455,-0.766,-0.196,0]
[3633,181.99802,"C4H7O6P","3-methylphosphoenolpyruvate",null,13.370675899361535,null,null,"Metacyc",{"$nulls":5},"CPD0-1555",{"$nulls":4},"CC=C(OP(O)(O)=O)C(O)=O",-0.95,-2.67,{"v":0,"d":"0.00"},{"v":2.9987376376981447,"d":"3.00"},3,0,1,0.016,182,3,5,{"$nulls":7},{"v":0.9,"d":"0.90"},{"v":3.7,"d":"3.70"},{"v":6.1,"d":"6.10"},{"$nulls":5},{"v":-4.55,"d":"-4.550"},{"v":-7.22,"d":"-7.220"},-8.412,0]
[3698,182.13068,"C11H18O2","[FA (11:1)] 9-undecynoic acid",null,5.1101860253450875,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030617",{"$nulls":5},"ZOYDMFOVPQMSPJ-UHFFFAOYSA-N","CC#CCCCCCCCC(=O)O",3.62,{"v":3.6,"d":"3.60"},{"v":0,"d":"0.00"},{"v":0.999940969179264,"d":"1.00"},8,0,0,0.005,182.1306798,1,2,{"$nulls":7},4.771104459,{"$nulls":7},2.816,{"v":1.04,"d":"1.040"},0.168,0]
[3740,183.84106,"CdCl2","dichlorocadmium",null,6.378108074312728,null,null,"KEGG_Metacyc",null,null,"C15233",null,null,"CPD0-1355",null,35456,null,"YKYOUMDCQGMQQO-UHFFFAOYSA-L","Cl[Cd]Cl",0.7,0.7,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},183.84,0,0,{"$nulls":15},{"v":0.7,"d":"0.700"},{"v":0.7,"d":"0.700"},0.703,0,null,"Cadmium chloride"]
[3765,184.08479,"C8H12N2O3","barbital",null,6.516933316202351,null,"Xenobiotics Drugs etc","Metacyc",{"$nulls":5},"BARBITAL","57-44-3",null,null,"FTOAOBMCPZCFFF-UHFFFAOYSA-M","CCC1(CC)C(=O)NC(=O)NC1=O",0.74,0.72,{"v":0,"d":"0.00"},{"v":0.7603774861362977,"d":"0.76"},2,0,0,0.011,184.08,2,3,{"$nulls":7},{"v":8.5,"d":"8.50"},{"v":12.2,"d":"12.20"},{"$nulls":6},{"v":0.72,"d":"0.720"},{"v":0.68,"d":"0.680"},0.102,0]
[3823,185.99294,"C3H7O7P","3-Phospho-D-glycerate",null,15.789350063781818,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Glycolysis / Gluconeogenesis__Glycine, serine and threonine metabolism__Glycerolipid metabolism__Glyoxylate and dicarboxylate metabolism__Carbon fixation","map00010+C00197","C00197",null,"HMDB00807","G3P","3443-57-0",1657,150,"OSJPPGNTCRNQQC-UWTATZPHSA-N","O[C@H](COP(O)(O)=O)C(O)=O",-1.64,-3.93,{"v":6.309573444801545e-14,"d":"0.00"},{"v":2.99687613037309,"d":"3.00"},4,0,1,0.022,185.99,4,6,null,-4.2,{"$nulls":5},{"v":1.3,"d":"1.30"},{"v":3.5,"d":"3.50"},{"v":6.5,"d":"6.50"},{"v":13.5,"d":"13.50"},{"$nulls":4},{"v":-6.06,"d":"-6.060"},{"v":-8.35,"d":"-8.350"},-9.687,0,null,"D-Glycerate 3-phosphate_3-Phospho-(R)-glycerate_3-Phosphoglycerate","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[3832,186.01644,"C7H6O6","3-Fumarylpyruvate",null,8.966240429395514,"Central","Amino Acid Metabolism","KEGG_Metacyc","Tyrosine metabolism","map00350+C02514","C02514",null,null,"CPD-277",null,1506,null,"AZCFLHZUFANAOR-OWOJBTEDSA-N","OC(=O)\\C=C\\C(=O)CC(=O)C(O)=O",0.47,-0.95,{"v":6.309573444801943e-17,"d":"0.00"},{"v":2.2847449374648012,"d":"2.28"},5,0,0,0.011,186.02,2,6,null,-7.2,{"$nulls":5},{"v":2.5,"d":"2.50"},{"v":3.3,"d":"3.30"},{"v":9.4,"d":"9.40"},{"$nulls":5},{"v":-4.61,"d":"-4.610"},{"v":-6.48,"d":"-6.480"},-6.718,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[3878,186.12559,"C10H18O3","[FA oxo(10:0)] 7-oxo-decanoic acid",null,5.4689316329942805,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060081",{"$nulls":5},"JCWIUYOZBLWKGW-UHFFFAOYSA-N","CCCC(=O)CCCCCC(=O)O",2.41,2.37,{"v":4.499840643235198e-17,"d":"0.00"},{"v":0.9999644831559823,"d":"1.00"},8,0,0,0.005,186.1255944,1,3,null,-7.346802866,{"$nulls":5},4.550449793,{"$nulls":7},1.415,-0.358,{"v":-1.07,"d":"-1.070"},0]
[3939,188.03928,"C12H9Cl","2-Chlorobiphenyl",null,4.805369635615631,null,null,"KEGG",null,null,"C14353",{"$nulls":3},"2051-60-7",34269,null,"LAXBNTIAOJWAOP-UHFFFAOYSA-N","Clc1ccccc1-c1ccccc1",4.22,4.22,{"v":0,"d":"0.00"},{"v":1,"d":"1.00"},1,2,0,{"v":0,"d":"0.000"},188.04,0,0,{"$nulls":6},{"v":1,"d":"1.00"},{"$nulls":8},{"v":4.23,"d":"4.230"},{"v":4.23,"d":"4.230"},4.225,0,null,"2-Monochlorobiphenyl"]
[3964,188.12733,"C7H16N4O2","3-methylarginine",null,19.223284700709726,null,null,"Metacyc",{"$nulls":5},"CPD-12429",{"$nulls":4},"CC(CCNC(N)=N)C(N)C(O)=O",-3.04,-5.97,{"v":1.6127388717250655,"d":"1.61"},{"v":0.999999683772334,"d":"1.00"},5,0,0,0.027,188.13,5,6,null,12.4,{"v":9.2,"d":"9.20"},{"v":-0.5,"d":"-0.50"},{"$nulls":3},{"v":2.5,"d":"2.50"},{"$nulls":7},{"v":-5.93,"d":"-5.930"},{"v":-5.55,"d":"-5.550"},-4.371,0]
[4003,189.07898,"C11H11NO2","Backebergine",null,5.709322281576623,null,null,"KEGG",null,null,"C09348",{"$nulls":3},"15248-39-2",2971,null,"JAJVYESKUNMYPN-UHFFFAOYSA-N","COc1cc2ccncc2cc1OC",1.43,0.45,{"v":1.5823852808058603E-3,"d":"0.00"},{"v":0,"d":"0.00"},2,2,0,{"v":0,"d":"0.000"},189.08,0,3,null,6.2,{"v":-5.4,"d":"-5.40"},{"v":-6.8,"d":"-6.80"},{"$nulls":11},{"v":0.82,"d":"0.820"},{"v":1.41,"d":"1.410"},1.429,0]
[4031,190.00329,"C7H7ClO4","4-chloro-2-methyl-cis,cis-muconate",null,9.317498407436586,null,"Xenobiotics Biodegradation and Metabolism","Metacyc","5-chloro-3-methyl-catechol degradation",{"$nulls":4},"CPD-10646",{"$nulls":3},"XBKOCRJFTBXJCV-VOERYJCWSA-L","CC(=CC(Cl)=CC(O)=O)C(O)=O",0.63,0.85,{"v":0,"d":"0.00"},{"v":1.9999709007107698,"d":"2.00"},3,0,0,0.011,190,2,4,{"$nulls":7},{"v":3.6,"d":"3.60"},{"v":4.4,"d":"4.40"},{"$nulls":6},{"v":-1.91,"d":"-1.910"},{"v":-5.17,"d":"-5.170"},-5.907,0]
[4072,190.11061,"C11H14N2O","N-Methylserotonin",null,9.351580709608935,"Central","Amino Acid Metabolism","KEGG_HMDB","Tryptophan metabolism","map00380+C06212","C06212",null,"HMDB04369",null,null,7325,7056,"ASUSBMNYRHGZIG-UHFFFAOYSA-N","CNCCC1=CNC2=C1C=C(O)C=C2",0.54,-1.63,{"v":0.9617134961177485,"d":"0.96"},{"v":0.2402530739829995,"d":"0.24"},3,2,0,0.016,190.11,3,2,null,10.4,{"v":-5.5,"d":"-5.50"},{"$nulls":4},{"v":9.5,"d":"9.50"},{"v":18.2,"d":"18.20"},{"$nulls":6},{"v":-1.62,"d":"-1.620"},{"v":-1.14,"d":"-1.140"},0.165,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[4128,192.04226,"C10H8O4","3,4-Dehydro-6-hydroxymellein",null,6.282015854424833,null,null,"KEGG",null,null,"C03830",{"$nulls":6},"OHHKDUWFPNAEHQ-UHFFFAOYSA-N","CC1=Cc2cc(O)cc(O)c2C(=O)O1",2.3,2.3,{"v":4.068447811354482e-14,"d":"0.00"},{"v":0.9188376602535986,"d":"0.92"},0,2,0,{"v":0.01,"d":"0.010"},192.04,2,3,null,-4.4,{"v":-6.1,"d":"-6.10"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":8.1,"d":"8.10"},{"v":10.5,"d":"10.50"},{"$nulls":6},{"v":2.3,"d":"2.300"},{"v":2.22,"d":"2.220"},1.343,0]
[4163,192.12626,"C11H16N2O","Tocainide",null,6.857155962436677,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07142",{"$nulls":3},"41708-72-9",9611,2864,"BUJAGSGYPOAWEI-UHFFFAOYSA-N","CC(N)C(=O)Nc1c(C)cccc1C",0.58,-2.44,{"v":0.1368068886032114,"d":"0.14"},{"v":1.9952225050461402E-5,"d":"0.00"},2,1,0,{"v":0.01,"d":"0.010"},192.13,2,2,null,8.2,{"v":-5.8,"d":"-5.80"},{"$nulls":4},{"v":13.7,"d":"13.70"},{"$nulls":7},{"v":-1.97,"d":"-1.970"},{"v":-0.3,"d":"-0.300"},0.515,0]
[4224,194.05791,"C10H10O4","Ferulate",null,7.053638856694514,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Phenylpropanoid biosynthesis","map00940+C01494","C01494",null,"HMDB00954","FERULIC-ACID","1135-24-6",5046,4156,"KSEBMYQBYZTDHS-HWKANZROSA-N","COc1cc(\\C=C\\C(O)=O)ccc1O",1.67,1.49,{"v":2.053253646518426e-14,"d":"0.00"},{"v":1.0909027813754566,"d":"1.09"},3,1,0,{"v":0.01,"d":"0.010"},194.06,2,4,null,-4.9,{"v":-5.1,"d":"-5.10"},{"$nulls":4},{"v":3.8,"d":"3.80"},{"v":10,"d":"10.00"},{"$nulls":6},{"v":-0.06,"d":"-0.060"},{"v":-1.6,"d":"-1.600"},-1.889,0,null,"Ferulic acid_4-Hydroxy-3-methoxycinnamic acid_3-Methoxy-4-hydroxy-trans-cinnamate",null,"TBR",null,"pfa","lma_Leishcyc","tcr","hsa","dme","Yeastcyc"]
[4230,194.05791,"C10H10O4","[FA (10:4/2:0)] 2E,4Z,6Z,8Z-Decatetraenedioic acid",null,8.034243777979672,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01170004",{"$nulls":5},"QHYKVJVPIJCRRT-URDDPPBGSA-N","C(=CC=CC(=O)O)C=CC=CC(=O)O",1.54,1.51,{"v":0,"d":"0.00"},{"v":1.9998085282455094,"d":"2.00"},5,0,0,{"v":0.01,"d":"0.010"},194.0579088,2,4,{"$nulls":7},{"v":4.583191261,"d":"4.58"},{"v":5.185251252,"d":"5.19"},{"$nulls":6},0.122,-3.413,-5.318,0]
[4294,195.97161,"CN4O8","tetranitromethane",null,6.855946961317271,null,null,"Metacyc",{"$nulls":5},"TETRANITROMETHANE",{"$nulls":3},"NYTOUQBROMCLBJ-UHFFFAOYSA-N","[O-][N+](=O)C([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O",2.31,0.89,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},4,0,0,{"v":0,"d":"0.000"},195.97,0,8,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":8},{"v":0.9,"d":"0.900"},{"v":0.9,"d":"0.900"},0.895,0]
[4348,196.14633,"C12H20O2","[PR] gamma-Terpinyl acetate",null,5.33873701140331,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C12302","LMPR0102090047",null,null,"10235-63-9",null,41145,"ZKKBZSOYCMSYRW-UHFFFAOYSA-N","CC(=O)OC1(C)CCC(CC1)=C(C)C",2.57,2.57,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},196.15,0,1,null,-7,{"$nulls":13},{"v":2.57,"d":"2.570"},{"v":2.57,"d":"2.570"},2.572,0,null,"gamma-Terpinyl acetate_p-Menth-4-en-1-yl acetate"]
[4361,196.14633,"C12H20O2","[FA (12:1)] 3-dodecynoic acid",null,4.888576762895872,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030466",{"$nulls":5},"ANKCBJRFNIWGKQ-UHFFFAOYSA-N","CCCCCCCCC#CCC(=O)O",4.06,4.01,{"v":0,"d":"0.00"},{"v":0.9999774638303375,"d":"1.00"},9,0,0,0.005,196.1463299,1,2,{"$nulls":7},4.352889891,{"$nulls":7},2.888,1.139,0.565,0]
[4403,198.01644,"C8H6O6","4,5-Dihydroxyphthalate",null,10.878412222446215,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","2,4-Dichlorobenzoate degradation","map00623+C03233","C03233",null,null,"CPD-636","63958-66-7",1746,null,"YZBCICVNBHNLTK-UHFFFAOYSA-N","OC(=O)c1cc(O)c(O)cc1C(O)=O",0.68,0.06,{"v":7.962143411069936E-16,"d":"0.00"},{"v":2.2399800013029796,"d":"2.24"},2,1,0,{"v":0.02,"d":"0.020"},198.02,4,6,null,-6.4,{"v":-6.4,"d":"-6.40"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":5.6,"d":"5.60"},{"v":9.5,"d":"9.50"},{"v":12.9,"d":"12.90"},{"$nulls":4},{"v":-2.06,"d":"-2.060"},{"v":-4.64,"d":"-4.640"},-6.146,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[4468,199.04807,"C8H9NO5","Clavulanic acid",null,9.67332721222894,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Clavulanic acid biosynthesis","map00331+C06662","C06662",null,null,"CPD-9261","58001-44-8",3736,1862,"HZZVJAQRINQKSD-PBFISZAISA-N","OC\\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O",-1.52,-1.92,{"v":2.535820126358496E-12,"d":"0.00"},{"v":0.9999983212855599,"d":"1.00"},2,0,0,{"v":0.01,"d":"0.010"},199.05,2,5,null,-2.6,{"v":-4.7,"d":"-4.70"},{"v":-5.4,"d":"-5.40"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":15.5,"d":"15.50"},{"v":18.5,"d":"18.50"},{"$nulls":5},{"v":-3.69,"d":"-3.690"},{"v":-4.94,"d":"-4.940"},-5.048,0,null,"Clavulanate"]
[4493,200.00859,"C4H9O7P","D-Threose 4-phosphate",null,11.986446463997055,null,null,"KEGG",null,null,"C03109",{"$nulls":4},4256,null,"NGHMDNPXVRFFGS-QWWZWVQMSA-N","O[C@H](COP(O)(O)=O)[C@H](O)C=O",-2.43,-4.3,{"v":3.77106303194611e-13,"d":"0.00"},{"v":1.9979991070781682,"d":"2.00"},5,0,1,{"v":0.02,"d":"0.020"},200.01,4,6,null,-3.6,{"v":-3.9,"d":"-3.90"},{"v":-7.6,"d":"-7.60"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":6.5,"d":"6.50"},{"v":12.2,"d":"12.20"},{"v":12.3,"d":"12.30"},{"v":13.7,"d":"13.70"},{"$nulls":3},{"v":-4.84,"d":"-4.840"},{"v":-5.74,"d":"-5.740"},{"v":-6.94,"d":"-6.940"},0]
[4528,200.1062,"C11H12N4","Heteropyrithiamine",null,12.183566168754012,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Thiamine metabolism","map00730+C02691","C02691",null,null,"CPD-1826",null,11222,null,"SPQICHFDXHERAC-UHFFFAOYSA-N","Cc1ncc(C[n+]2ccccc2)c(N)n1",-3.07,-4.74,{"v":1.0003161278055739,"d":"1.00"},{"v":1.584893192435992e-11,"d":"0.00"},2,2,0,0.005,201.11,1,3,1,5.5,{"v":-2.1,"d":"-2.10"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":19.8,"d":"19.80"},{"$nulls":7},{"v":-3.39,"d":"-3.390"},{"v":-3.07,"d":"-3.070"},-3.067,0,{"$nulls":5},"pfa","lma",null,"hsa","dme"]
[4560,201.03607,"C10H7N3S","thiabendazole",null,5.804163665672375,null,null,"KEGG_Metacyc",null,null,"D00372",null,null,"THIABENDAZOLE",null,45979,null,"WJCNZQLZVWNLKY-UHFFFAOYSA-N","N1C2=C(C=CC=C2)N=C1C1=CSC=N1",1.94,1.59,{"v":1.2589726587961734E-5,"d":"0.00"},{"v":0.047726721034203834,"d":"0.05"},1,3,0,0.005,201.04,1,2,null,4.1,{"v":-0.2,"d":"-0.20"},{"$nulls":4},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":2.23,"d":"2.230"},{"v":2.25,"d":"2.250"},2.226,0]
[4627,203.07937,"C8H13NO5","N2-Acetyl-L-aminoadipate",null,10.050161475329377,"Central","Amino Acid Metabolism","KEGG_Metacyc","Lysine biosynthesis","map00300+C12986","C12986",null,null,"N2-ACETYL-ALPHA-AMIN",null,31885,null,"FTTGAAZKBNZDCZ-LURJTMIESA-N","CC(=O)N[C@@H](CCCC(O)=O)C(O)=O",-0.67,-0.97,{"v":6.309573444403835e-11,"d":"0.00"},{"v":1.9999720357266322,"d":"2.00"},6,0,0,0.015,203.08,3,5,null,-1.2,{"$nulls":5},{"v":3.5,"d":"3.50"},{"v":4.4,"d":"4.40"},{"v":15.5,"d":"15.50"},{"$nulls":5},{"v":-3.76,"d":"-3.760"},{"v":-6.96,"d":"-6.960"},-7.692,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[4666,204.08988,"C11H12N2O2","Nirvanol",null,6.124470373859136,null,null,"KEGG",null,null,"C14916",{"$nulls":3},"631-07-2",null,null,"UDTWZFJEMMUFLC-UHFFFAOYSA-N","CCC1(NC(=O)NC1=O)c1ccccc1",1.44,1.44,{"v":3.981071705534985e-18,"d":"0.00"},{"v":0.6661402189107262,"d":"0.67"},2,1,0,{"v":0.01,"d":"0.010"},204.09,2,2,null,-8.4,{"$nulls":5},{"v":8.7,"d":"8.70"},{"v":15.1,"d":"15.10"},{"$nulls":6},{"v":1.44,"d":"1.440"},{"v":1.42,"d":"1.420"},0.968,0]
[4691,204.1878,"C15H24","[PR] Trichodiene",null,4.943416284997323,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Isoprenoids","map00900+C01860","C01860","LMPR0103180001",null,"TRICHODIENE-CPD","28624-60-4",9689,41184,"YFLSTROSSKYYNK-CABCVRRESA-N","CC1=CC(C)(CCC1)C1(C)CCCC1=C",4.42,4.53,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},204.19,0,0,{"$nulls":15},{"v":4.53,"d":"4.530"},{"v":4.53,"d":"4.530"},4.532,0,null,"Trichodiene"]
[4748,204.1878,"C15H24","[PR] 3-Copaene",null,5.054422096427421,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0103830002",{"$nulls":5},"VLXDPFLIRFYIME-RIUMEUQESA-N","CC1=CCC2C3C1C2(CCC3C(C)C)C",4.09,4.09,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},204.1878008,0,0,{"$nulls":15},4.088,4.088,4.088,0]
[4758,204.1878,"C15H24","&alpha;-patchoulene",null,5.181558032082,null,null,"Metacyc",{"$nulls":5},"CPD-11413",{"$nulls":4},"CC1CCC23C1CC(CC=C2C)C3(C)C",4.18,4.1,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},204.19,0,0,{"$nulls":15},{"v":4.1,"d":"4.100"},{"v":4.1,"d":"4.100"},4.101,0]
[4823,205.13141,"C9H19NO4","Pantothenol",null,7.371773745125414,"Central","Metabolism of Cofactors and Vitamins","KEGG_Metacyc_HMDB","Pantothenate and CoA biosynthesis","map00770+C05944","C05944",null,"HMDB04231","PANTOTHENOL","81-13-0",7917,7032,"SNPLKNRPJHDVJA-ZETCQYMHSA-N","CC(C)(CO)[C@@H](O)C(=O)NCCCO",-1.7,-1.7,{"v":5.727616494883974e-12,"d":"0.00"},{"v":2.0068472773112942E-4,"d":"0.00"},6,0,0,{"v":0.02,"d":"0.020"},205.13,4,4,null,-2.4,{"v":-2.8,"d":"-2.80"},{"v":-3.8,"d":"-3.80"},{"v":-5.5,"d":"-5.50"},null,null,{"v":12.7,"d":"12.70"},{"v":15,"d":"15.00"},{"v":15.8,"d":"15.80"},{"v":16.4,"d":"16.40"},{"$nulls":4},{"v":-1.7,"d":"-1.700"},{"v":-1.7,"d":"-1.700"},-1.701,0,null,"(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide_Dexpanthenol_2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide_(+)-Panthenol_Bepanthen_Bepanthene_Bepantol_D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide_Cozyme_D(+)-Panthenol_D(+)-Pantothenyl alcohol_D-P-A Injection_D-Panthenol_d-Pantothenol_d-Pantothenyl alcohol_Ilopan_Motilyn_Panadon_Panthenol_Panthoderm_Pantol_Pantothenyl alcohol_N-Pantoyl-propanolamine_Provitamin B_Synapan_Thenalton_Zentinic","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[4832,205.9982,"C7H7ClO5","5-chloro-2-methyl-maleylacetate",null,8.76263370201747,null,null,"Metacyc",{"$nulls":5},"CPD-10843",{"$nulls":4},"CC(=CC(=O)C(Cl)C(O)=O)C(O)=O",1.44,0.02,{"v":2.5118864315095718E-17,"d":"0.00"},{"v":2.000311748634761,"d":"2.00"},4,0,0,{"v":0.01,"d":"0.010"},206,2,5,null,-7.6,{"$nulls":5},{"v":2.6,"d":"2.60"},{"v":3.6,"d":"3.60"},{"v":12.5,"d":"12.50"},{"$nulls":5},{"v":-3.53,"d":"-3.530"},{"v":-5.66,"d":"-5.660"},-5.838,0]
[4890,207.06439,"C9H9N3O3","Methyl 5-hydroxy-2-benzimidazole carbamate",null,6.015228034499163,null,null,"KEGG",null,null,"C10902",{"$nulls":3},"22769-68-2",null,null,"UINGPWWYGSJYAY-UHFFFAOYSA-N","COC(=O)Nc1nc2ccc(O)cc2n1",1.71,1.71,{"v":5.0120339433168725E-9,"d":"0.00"},{"v":0.44271998801434076,"d":"0.44"},2,1,0,{"v":0.01,"d":"0.010"},206.06,2,6,null,0.7,{"v":-3.8,"d":"-3.80"},{"v":-5.6,"d":"-5.60"},{"v":-6.2,"d":"-6.20"},null,null,{"v":9.1,"d":"9.10"},{"v":13.5,"d":"13.50"},{"$nulls":6},{"v":1.71,"d":"1.710"},{"v":1.71,"d":"1.710"},1.443,0]
[4927,208.06129,"C6H13N2O4P","N-acetyl-demethylphophinothricin",null,9.160788037078987,null,null,"Metacyc",{"$nulls":5},"CPD-11750",{"$nulls":4},"CC(=O)NC(CCP(O)=O)C(N)=O",-3.16,-4.4,{"v":7.946444624272033e-11,"d":"0.00"},{"v":1.000000319050535,"d":"1.00"},5,0,0,0.014,208.06,3,4,null,-1.1,{"v":-4.5,"d":"-4.50"},{"$nulls":4},{"v":2.2,"d":"2.20"},{"v":15.4,"d":"15.40"},{"v":16.1,"d":"16.10"},{"$nulls":5},{"v":-5.38,"d":"-5.380"},{"v":-5.43,"d":"-5.430"},-5.426,0]
[4956,208.14633,"C13H20O2","3-hydroxy-9-apo-&delta;-caroten-9-one",null,5.694644446812973,null,null,"Metacyc",{"$nulls":5},"CPD-7199",{"$nulls":4},"CC(=O)C=CC1C(C)=CC(O)CC1(C)C",2.34,2.09,{"v":3.9823306307882744E-11,"d":"0.00"},{"v":6.46806276006447E-10,"d":"0.00"},2,0,0,0.005,208.15,1,2,null,-1.4,{"v":-4.9,"d":"-4.90"},{"$nulls":4},{"v":18.2,"d":"18.20"},{"v":19.8,"d":"19.80"},{"$nulls":6},{"v":2.09,"d":"2.090"},{"v":2.09,"d":"2.090"},2.088,0]
[5021,210.16198,"C13H22O2","[FA (13:1)] 4-tridecynoic acid",null,4.679258596848903,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030597",{"$nulls":5},"AOYWRTRIEIWXFT-UHFFFAOYSA-N","CCCCCCCCC#CCCC(=O)O",4.51,4.47,{"v":0,"d":"0.00"},{"v":0.9999648598629006,"d":"1.00"},10,0,0,0.005,210.1619799,1,2,{"$nulls":7},4.545818713,{"$nulls":7},3.509,1.736,1.027,0]
[5052,211.0667,"C10H13NO2S","S-benzyl-D-cysteine",null,7.32290535189464,null,null,"Metacyc",{"$nulls":5},"CPD0-1565",{"$nulls":4},"NC(CSCC1=CC=CC=C1)C(O)=O",-0.83,-0.95,{"v":0.5573116337622925,"d":"0.56"},{"v":0.99999974881142,"d":"1.00"},5,1,0,0.009,211.07,2,3,null,9.1,{"$nulls":5},{"v":2.4,"d":"2.40"},{"$nulls":7},{"v":-0.92,"d":"-0.920"},{"v":-0.93,"d":"-0.930"},-1.135,0]
[5088,212.08373,"C14H12O2","trans-9(S),10(S)-Dihydrodiolphenanthrene",null,5.923778997905489,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Naphthalene and anthracene degradation","map00626+C11428","C11428",{"$nulls":4},10718,null,"MFXNBQWUTDDOKE-KBPBESRZSA-N","O[C@@H]1[C@@H](O)c2ccccc2-c2ccccc12",2.03,2.03,{"v":6.324555320334758e-13,"d":"0.00"},{"v":1.000081938394522,"d":"1.00"},0,2,0,0.009,212.08,2,2,null,-3.5,{"v":-3.5,"d":"-3.50"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":13.1,"d":"13.10"},{"v":14.6,"d":"14.60"},{"$nulls":6},{"v":2.03,"d":"2.030"},{"v":2.03,"d":"2.030"},2.034,0]
[5152,214.02205,"C5H14N2O2Se","selenalysine",null,10.498143971687917,null,null,"Metacyc",{"$nulls":5},"SELENALYSINE",{"$nulls":3},"UCRQYSXNSUADEG-UHFFFAOYSA-P","NCC[Se]CC(N)C(O)O",-2.53,-9.39,{"v":0.6118157697782758,"d":"0.61"},{"v":1.5982339615416665E-3,"d":"0.00"},5,0,0,0.019,214.02,4,4,null,9,{"v":8.1,"d":"8.10"},{"v":-4.1,"d":"-4.10"},{"v":-4.1,"d":"-4.10"},null,null,{"v":11.8,"d":"11.80"},{"v":13.8,"d":"13.80"},{"$nulls":6},{"v":-8.3,"d":"-8.300"},{"v":-4.95,"d":"-4.950"},-2.876,0]
[5155,214.02424,"C5H11O7P","1-Deoxy-D-xylulose 5-phosphate",null,11.269719812881707,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Biosynthesis of steroids__Thiamine metabolism","map00100+C11437","C11437",null,"HMDB01213","DEOXYXYLULOSE-5P",null,622,6085,"AJPADPZSRRUGHI-RFZPGFLSSA-N","CC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O",-1.94,-3.81,{"v":3.7709377358441384E-13,"d":"0.00"},{"v":1.9973549112079856,"d":"2.00"},5,0,1,0.019,214.02,4,6,null,-3.6,{"v":-3.9,"d":"-3.90"},{"v":-7.9,"d":"-7.90"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":6.5,"d":"6.50"},{"v":12.3,"d":"12.30"},{"v":14.2,"d":"14.20"},{"v":17.2,"d":"17.20"},{"$nulls":3},{"v":-4.35,"d":"-4.350"},{"v":-5.25,"d":"-5.250"},-6.452,0,null,null,"Central","TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme",null,"Ecocyc"]
[41627,215.07284800000002,"C8H13N3O2S","Ovothiol B"]
[5272,216.17254,"C12H24O3","[FA hydroxy(12:0)] 3-hydroxy-dodecanoic acid",null,5.085026686949521,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01050037","HMDB00387",{"$nulls":3},5376,"MUCMKTPAZLSKTL-UHFFFAOYSA-N","CCCCCCCCCC(O)CC(O)=O",3.25,3.22,{"v":1.5848931924585992E-12,"d":"0.00"},{"v":0.9999503849753802,"d":"1.00"},10,0,0,0.009,216.17,2,3,null,-2.8,{"$nulls":5},4.7,15.3,{"$nulls":6},{"v":2.36,"d":"2.360"},{"v":0.58,"d":"0.580"},-0.218,0]
[5287,217.07389,"C12H11NO3","3-Methylindolepyruvate",null,6.472717638258088,"Central","Amino Acid Metabolism","KEGG","Tryptophan metabolism","map00380+C05644","C05644",{"$nulls":4},1607,null,"VSANSNPZLCXLRK-UHFFFAOYSA-N","CC(C(=O)C(O)=O)c1cnc2ccccc12",1.09,1.17,{"v":1.5848680739949126E-5,"d":"0.00"},{"v":1.0000027221320298,"d":"1.00"},3,1,0,0.005,216.07,1,4,null,4.2,{"v":-9.9,"d":"-9.90"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":14.4,"d":"14.40"},{"$nulls":6},{"v":-0.01,"d":"-0.010"},{"v":-1.17,"d":"-1.170"},-1.255,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[5331,218.10553,"C12H14N2O2","7-methyl-L-tryptophan",null,8.60481000221652,null,null,"Metacyc",{"$nulls":5},"CPD0-1544",{"$nulls":4},"CC1=CC=CC2=C1NC=C2CC(N)C(O)=O",-0.57,-0.75,{"v":0.7152527510491987,"d":"0.72"},{"v":0.9999996335157635,"d":"1.00"},3,2,0,0.014,218.11,3,3,null,9.4,{"$nulls":5},{"v":2.6,"d":"2.60"},{"v":16.5,"d":"16.50"},{"$nulls":6},{"v":-0.71,"d":"-0.710"},{"v":-0.71,"d":"-0.710"},-0.838,0]
[5393,219.9694,"C8H6O3Cl2","2,4-Dichlorophenoxyacetate",null,6.37058078695403,null,"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","1,4-Dichlorobenzene degradation","map00627+C03664","C03664",null,null,"CPD-9009","94-75-7",910,null,"OVSKIKFHRZPJSS-UHFFFAOYSA-N","OC(=O)COc1ccc(Cl)cc1Cl",2.5,1.73,{"v":1.2589254117941504E-14,"d":"0.00"},{"v":0.9999993690430536,"d":"1.00"},3,1,0,0.005,219.97,1,3,null,-4.9,{"$nulls":5},{"v":2.8,"d":"2.80"},{"$nulls":7},{"v":-0.13,"d":"-0.130"},{"v":-0.99,"d":"-0.990"},-1.027,0,null,"2,4-Dichlorophenoxyacetic acid_2,4-D"]
[5418,220.08479,"C11H12N2O3","Jasminine",null,6.543645822171615,null,null,"KEGG",null,null,"C09985",{"$nulls":3},"19634-30-1",null,null,"KSMITTDZTTZFML-LURJTMIESA-N","COC(=O)c1cncc2[C@H](C)NC(=O)Cc12",-0.02,-0.1,{"v":7.9433076605140862E-7,"d":"0.00"},{"v":6.3091753627486692E-5,"d":"0.00"},2,1,0,0.005,220.08,1,3,null,2.9,{"v":-2.5,"d":"-2.50"},{"v":-8.2,"d":"-8.20"},{"$nulls":3},{"v":13.2,"d":"13.20"},{"$nulls":7},{"v":-0.02,"d":"-0.020"},{"v":-0.02,"d":"-0.020"},-0.019,0]
[5452,220.18272,"C15H24O","beta-Santalol",null,5.0550184659099,null,null,"KEGG",null,null,"C09720",{"$nulls":3},"77-42-9",10441,null,"OJYKYCDSGQGTRJ-WZUFQYTHSA-N","C\\C(CO)=C\\CCC1(C)C2CCC(C2)C1=C",3.24,3.24,{"v":7.943282347179726e-12,"d":"0.00"},{"v":2.5118863684138391E-8,"d":"0.00"},4,0,0,0.005,220.18,1,1,null,-2.1,{"$nulls":5},16.6,{"$nulls":7},{"v":3.24,"d":"3.240"},{"v":3.24,"d":"3.240"},3.239,0]
[5484,221.12766,"C10H15N5O","Dihydrozeatin",null,6.372538440821678,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_HMDB","Zeatin biosynthesis","map00908+C02029","C02029",null,"HMDB12215","CPD-332","23599-75-9",4596,null,"XXFACTAYGKKOQB-ZETCQYMHSA-N","C[C@H](CO)CCNC1=NC=NC2=C1NC=N2",-0.02,-1.55,{"v":1.5846423850484349E-4,"d":"0.00"},{"v":0.059351259330433705,"d":"0.06"},5,2,0,0.014,221.13,3,5,null,5.2,{"v":-1.5,"d":"-1.50"},{"v":-2.6,"d":"-2.60"},{"v":-5.1,"d":"-5.10"},null,null,{"v":10.2,"d":"10.20"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-0.19,"d":"-0.190"},{"v":-0.02,"d":"-0.020"},-0.042,0,null,"2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol_N6-(4-Hydroxyisopentanyl)adenine",{"$nulls":6},"Humancyc"]
[5549,222.19837,"C15H26O","[PR] (-)-alpha-Bisabolol",null,4.889329457979615,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C09621","LMPR0103060001",null,null,"23089-26-1",null,41197,"RGZSQWQPBWRIAQ-CABCVRRESA-N","CC(C)=CCC[C@](C)(O)[C@H]1CCC(C)=CC1",3.91,3.91,{"v":3.1622776591683797E-10,"d":"0.00"},{"v":0,"d":"0.00"},4,0,0,0.005,222.2,1,1,null,-0.5,{"$nulls":13},{"v":3.91,"d":"3.910"},{"v":3.91,"d":"3.910"},3.912,0,null,"(-)-alpha-Bisabolol_Levomenol",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[5576,222.19837,"C15H26O","&alpha;-eudesmol",null,5.402464442470851,null,null,"Metacyc",{"$nulls":5},"CPD-11430",{"$nulls":4},"CC1=CCCC2(C)CCC(CC12)C(C)(C)O",3.1,3.47,{"v":1.2589254116356768E-10,"d":"0.00"},{"v":5.011872336021526e-11,"d":"0.00"},1,0,0,0.005,222.2,1,1,null,-0.9,{"$nulls":5},{"v":19.3,"d":"19.30"},{"$nulls":7},{"v":3.47,"d":"3.470"},{"v":3.47,"d":"3.470"},3.474,0]
[5616,224.04735,"C14H8O3","Hydroxyanthraquinone",null,5.545940705218361,null,null,"KEGG_Metacyc",null,null,"C02980",null,null,"CPD-3301","129-43-1",5799,null,"BTLXPCBPYBNQNR-UHFFFAOYSA-N","Oc1cccc2C(=O)c3ccccc3C(=O)c12",3.27,3.27,{"v":3.985683734584826E-14,"d":"0.00"},{"v":0.2847472489508012,"d":"0.28"},0,2,0,0.004,224.05,1,3,null,-4.4,{"v":-7.4,"d":"-7.40"},{"v":-8.2,"d":"-8.20"},{"$nulls":3},{"v":9.4,"d":"9.40"},{"$nulls":7},{"v":3.27,"d":"3.270"},{"v":3.26,"d":"3.260"},3.129,0,null,"1-Hydroxyanthraquinone"]
[5676,225.07898,"C14H11NO2","(E)-4-Nitrostilbene",null,5.653783356858642,null,null,"KEGG",null,null,"C14662",{"$nulls":3},"1694-20-8",null,null,"ZISCOWXWCHUSMH-VOTSOKGWSA-N","[O-][N+](=O)c1ccc(cc1)\\C=C\\c1ccccc1",4.25,4.25,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},3,2,0,{"v":0,"d":"0.000"},225.08,0,2,1,{"$nulls":5},{"v":1,"d":"1.00"},{"$nulls":8},{"v":4.25,"d":"4.250"},{"v":4.25,"d":"4.250"},4.253,0,null,"trans-p-Nitrostilbene"]
[5683,225.13649,"C12H19NO3","Prenalterol",null,7.344489312011599,null,null,"KEGG",null,null,"C07533",{"$nulls":3},"57526-81-5",null,null,"ADUKCCWBEDSMEB-NSHDSACASA-N","CC(C)NC[C@H](O)COc1ccc(O)cc1",0.79,-1.95,{"v":0.7597469266485964,"d":"0.76"},{"v":0.0735954993368256,"d":"0.07"},6,1,0,0.013,225.14,3,4,null,9.5,{"v":-3.2,"d":"-3.20"},{"v":-5.2,"d":"-5.20"},{"v":-5.9,"d":"-5.90"},null,null,{"v":10.1,"d":"10.10"},{"v":14.1,"d":"14.10"},{"$nulls":6},{"v":-1.9,"d":"-1.900"},{"v":-0.94,"d":"-0.940"},0.492,0]
[5748,227.04299,"C9H9NO6","Stizolobate",null,13.534714345085256,"Central","Amino Acid Metabolism","KEGG","Tyrosine metabolism","map00350+C06047","C06047",{"$nulls":6},"KQZBVNZAEQASKU-UHFFFAOYSA-N","NC(CC1=CC(=O)OC(=C1)C(O)=O)C(O)=O",-3.35,-3.55,{"v":0.759746926647958,"d":"0.76"},{"v":1.9999974483091625,"d":"2.00"},4,1,0,0.013,227.04,3,6,null,9.5,{"v":-7.1,"d":"-7.10"},{"$nulls":4},{"v":1.6,"d":"1.60"},{"v":3.4,"d":"3.40"},{"$nulls":6},{"v":-5.28,"d":"-5.280"},{"v":-6.6,"d":"-6.600"},-6.835,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[5797,228.14739,"C11H20N2O3","L-isoleucyl-L-proline",null,{"v":7.765703475340643,"d":"7.77"},null,null,"HMDB",{"$nulls":4},"HMDB11174",{"$nulls":4},"BBIXOODYWPFNDT-UHFFFAOYSA-N","CCC(C)C(N)C(=O)N1CCCC1C(O)=O",-2.22,-2.42,{"v":0.24025307335235838,"d":"0.24"},{"v":0.999992056780748,"d":"1.00"},4,0,0,0.009,228.15,2,4,null,{"v":8.5,"d":"8.50"},{"v":-3.5,"d":"-3.50"},{"$nulls":4},{"v":3.9,"d":"3.90"},{"$nulls":7},-2.22,-2.24,-2.666,0]
[5815,228.20893,"C14H28O2","[FA tetramethyl(4:0/10:0)] 2,4,6,8-tetramethyl-decanoic acid",null,4.7367734302282,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020272",{"$nulls":5},"PXMIDIKFWCXFNC-UHFFFAOYSA-N","CCC(C)CC(C)CC(C)CC(C)C(=O)O",4.99,4.98,{"v":0,"d":"0.00"},{"v":0.999883125811825,"d":"1.00"},8,0,0,0.004,228.2089301,1,2,{"$nulls":7},5.067769368,{"$nulls":7},4.425,2.686,1.608,0]
[5856,230.01916,"C5H11O8P","alpha-D-Ribose 1-phosphate",null,13.761263118070355,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose phosphate pathway__Purine metabolism","map00030+C00620","C00620",null,"HMDB01489","RIBOSE-1P","14075-00-4",4236,3370,"YXJDFQJKERBOBM-TXICZTDVSA-N","OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O",-2.43,-4.49,{"v":1.3393369485511866E-12,"d":"0.00"},{"v":1.9989359686125008,"d":"2.00"},3,0,1,0.022,230.02,5,7,null,-3,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},null,null,{"v":1.2,"d":"1.20"},{"v":6.2,"d":"6.20"},{"v":12.3,"d":"12.30"},{"v":13.8,"d":"13.80"},{"v":14.8,"d":"14.80"},{"$nulls":3},{"v":-4.87,"d":"-4.870"},{"v":-5.98,"d":"-5.980"},-7.035,0,null,"Ribose 1-phosphate_D-Ribose 1-phosphate","Central","TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[5881,230.0943,"C14H14O3","Aucuparin",null,4.948190468450603,null,null,"KEGG",null,null,"C09918",{"$nulls":3},"3687-28-3",null,null,"KCKBEANTNJGRCV-UHFFFAOYSA-N","COc1cc(cc(OC)c1O)-c1ccccc1",3,3,{"v":3.5409509465432046E-14,"d":"0.00"},{"v":1.3338605754168775,"d":"1.33"},3,2,0,0.004,230.09,1,3,null,-4.6,{"v":-5.2,"d":"-5.20"},{"v":-5.4,"d":"-5.40"},null,null,{"v":1,"d":"1.00"},{"v":9.3,"d":"9.30"},{"$nulls":7},{"v":3,"d":"3.000"},{"v":3,"d":"3.000"},{"v":2.83,"d":"2.830"},0]
[5946,232.10995,"C14H16O3","Mexicanin E",null,5.682437389603168,null,null,"KEGG",null,null,"C09503",{"$nulls":3},"5945-40-4",null,null,"GQOWVFHMXITOCQ-QWRHMFJTSA-N","C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@H]1C=CC2=O",2.48,2.48,{"v":1.271514665912092E-14,"d":"0.00"},{"v":3.9810717039500924E-10,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},232.11,0,2,null,-4.9,{"v":-6.9,"d":"-6.90"},{"$nulls":4},{"v":18.4,"d":"18.40"},{"$nulls":7},{"v":2.48,"d":"2.480"},{"v":2.48,"d":"2.480"},{"v":2.48,"d":"2.480"},0]
[5980,233.12633,"C10H19NO5","Hydroxypropionylcarnitine",null,9.54191698765363,null,null,"HMDB",{"$nulls":4},"HMDB13125",{"$nulls":5},"C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)CCO",-5.03,-4.84,{"v":1.0000000000033114,"d":"1.00"},{"v":0.9999889661500271,"d":"1.00"},8,0,0,{"v":4.3E-3,"d":"0.0043"},233.26,1,4,1,-2.48,-7.08,{"$nulls":4},4.05,15.73,{"$nulls":6},-4.501,-4.491,-4.491,0]
[6013,234.16198,"C15H22O2","[PR] Curmadione",null,4.9963281977376095,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0103390001",{"$nulls":5},"JXBMAOPQNNTXPM-UHFFFAOYSA-N","CCC(=O)CC1=CCC(=C(C)C)C(=O)CC1C",3.34,3.34,{"v":2.3976807638560253E-14,"d":"0.00"},{"v":3.5400680839595777E-8,"d":"0.00"},3,0,0,{"v":0,"d":"0.000"},234.1619799,0,2,null,-4.620889219,-7.425455273,{"$nulls":4},16.45098837,{"$nulls":7},3.337,3.337,3.337,0]
[6076,236.1017,"C9H20N2OS2","S-aminomethyldihydrolipoamide",null,5.598868666495496,null,null,"HMDB",{"$nulls":4},"HMDB06239",{"$nulls":4},"KALYVIJGKPJBQV-UHFFFAOYSA-N","NCSCCC(S)CCCCC(N)=O",0.55,-2.39,{"v":0.16633753106775076,"d":"0.17"},{"v":0.07358757607019635,"d":"0.07"},9,0,0,0.013,236.1,3,2,null,8.3,{"v":-0.6,"d":"-0.60"},{"v":-9.7,"d":"-9.70"},{"$nulls":3},{"v":10.1,"d":"10.10"},{"v":16.7,"d":"16.70"},{"$nulls":6},{"v":-1.97,"d":"-1.970"},{"v":-0.31,"d":"-0.310"},0.546,0]
[6120,237.99522,"C12H8OCl2","2,5-Dichloro-4'-biphenylol",null,4.83301554118123,null,null,"KEGG",null,null,"C14193",{"$nulls":3},"53905-28-5",null,null,"BTORSXCJJIWNIS-UHFFFAOYSA-N","Oc1ccc(cc1)-c1cc(Cl)ccc1Cl",4.52,4.52,{"v":3.1622776601683696E-15,"d":"0.00"},{"v":1.1663375308165622,"d":"1.17"},1,2,0,0.004,238,1,1,null,-5.5,{"$nulls":4},{"v":1,"d":"1.00"},{"v":9.7,"d":"9.70"},{"$nulls":7},{"v":4.53,"d":"4.530"},{"v":4.52,"d":"4.520"},4.451,0,null,"2',5'-Dichloro-(1,1'-biphenyl)-4-ol"]
[6145,238.10659,"C10H14N4O3","quinonoid dihydro-(6H)-biopterin",null,7.830316644556239,null,null,"Metacyc",{"$nulls":5},"CPD0-2050",{"$nulls":4},"CC(O)C(O)C1CNC2=NC(N)=CC(=O)C2=N1",-0.05,-1.44,{"v":7.9432221532890049E-6,"d":"0.00"},{"v":5.0617423703484943E-5,"d":"0.00"},2,0,0,0.017,238.11,4,7,null,3.9,{"v":-2.8,"d":"-2.80"},{"v":-3,"d":"-3.00"},{"v":-3.5,"d":"-3.50"},{"v":-6.8,"d":"-6.80"},null,{"v":13.3,"d":"13.30"},{"v":15.3,"d":"15.30"},{"v":19.6,"d":"19.60"},{"$nulls":5},{"v":-0.88,"d":"-0.880"},{"v":-0.87,"d":"-0.870"},-0.865,0]
[6201,240.04226,"C14H8O4","Chrysazin",null,5.550383769087348,null,"Xenobiotics Drugs etc","KEGG",null,null,"C10312",{"$nulls":3},"117-10-2",3682,1096,"QBPFLULOKWLNNW-UHFFFAOYSA-N","Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12",3.61,3.61,{"v":7.965806875963417e-14,"d":"0.00"},{"v":0.6090258970542696,"d":"0.61"},0,2,0,0.008,240.04,2,4,null,-4.4,{"v":-4.4,"d":"-4.40"},{"v":-7.5,"d":"-7.50"},{"v":-8.3,"d":"-8.30"},null,null,{"v":9.1,"d":"9.10"},{"v":9.7,"d":"9.70"},{"$nulls":6},{"v":3.61,"d":"3.610"},{"v":3.6,"d":"3.600"},3.322,0,null,"Danthron_1,8-Dihydroxyanthraquinone"]
[6212,240.07864,"C15H12O3","[Fv hydrox] 4,4'-Dihydroxychalcone",null,5.321181846386665,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120193",{"$nulls":3},340906,null,"FZQLEXXZAVVCCA-XCVCLJGOSA-N","C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)O)O",3.28,3.28,{"v":6.128953864557135e-16,"d":"0.00"},{"v":1.397732083505749,"d":"1.40"},3,2,0,0.008,240.0786443,2,3,null,-6.352939188,-6.928993322,-7.288511535,{"$nulls":3},7.844342485,9.064312324,18.11017854,{"$nulls":5},3.281,3.148,{"v":1.88,"d":"1.880"},0]
[6277,242.01916,"C6H11O8P","D-myo-Inositol 1,2-cyclic phosphate",null,14.672559528443688,null,null,"KEGG_Metacyc_HMDB",null,null,"C04299",null,"HMDB01125","CPD-1121","43119-57-9",4274,6020,"SXHMVNXROAUURW-FTYOSCRSSA-N","O[C@H]1[C@H]2OP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O",-3.01,-4.65,{"v":9.014297492954872e-13,"d":"0.00"},{"v":1.000387730631725,"d":"1.00"},0,0,1,0.021,242.02,5,6,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,null,{"v":1.8,"d":"1.80"},{"v":12.5,"d":"12.50"},{"v":13.2,"d":"13.20"},{"v":14.1,"d":"14.10"},{"v":15.2,"d":"15.20"},{"$nulls":3},{"v":-5.37,"d":"-5.370"},{"v":-5.39,"d":"-5.390"},-5.386,0,null,"1D-myo-Inositol 1,2-cyclic phosphate",{"$nulls":6},"Humancyc"]
[6322,242.18819,"C14H26O3","[FA oxo(14:0)] 4-oxo-tetradecanoic acid",null,4.526394961239322,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060044",{"$nulls":5},"OUVOKRXNCJSVKU-UHFFFAOYSA-N","CCCCCCCCCCC(=O)CCC(=O)O",4.19,4.15,{"v":4.3997013221630834E-17,"d":"0.00"},{"v":0.9999649697081763,"d":"1.00"},12,0,0,0.004,242.1881947,1,3,null,-7.356576805,{"$nulls":5},4.544458969,{"$nulls":7},3.188,1.416,0.707,0]
[6344,243.08148,"C15H14NCl","4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol",null,4.74044892227265,null,null,"KEGG",null,null,"C15045",{"$nulls":6},"AOAIMWZHKDELLZ-ACCUITESSA-N","CC\\C(c1ccncc1)=C/c1ccc(Cl)cc1",4.44,3.53,{"v":1.5846420436223718E-4,"d":"0.00"},{"v":0,"d":"0.00"},3,2,0,{"v":0,"d":"0.000"},243.08,0,1,null,5.2,{"$nulls":13},{"v":4.3,"d":"4.300"},{"v":4.44,"d":"4.440"},4.443,0,null,"4-[1-[(4-Chlorophenyl)methylene]propyl]pyridine"]
[6381,244.06954,"C9H12N2O6","Uridine",{"v":9.16,"d":"9.16000"},8.788859700117317,"Central","Nucleotide Metabolism","KEGG_Metacyc_HMDB","Pyrimidine metabolism","map00240+C00299","C00299",null,"HMDB00296","URIDINE","58-96-8",9893,90,"DRTQHJPVMGBUCF-XVFCMESISA-N","OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O",-2.42,-2.42,{"v":1.412115345810194e-12,"d":"0.00"},{"v":0.16660024117050515,"d":"0.17"},2,1,0,0.016,244.07,4,6,null,-3,{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-4.3,"d":"-4.30"},{"v":-5.4,"d":"-5.40"},null,{"v":9.7,"d":"9.70"},{"v":12.6,"d":"12.60"},{"v":14,"d":"14.00"},{"v":14.8,"d":"14.80"},{"$nulls":4},{"v":-2.42,"d":"-2.420"},{"v":-2.42,"d":"-2.420"},-2.493,0,null,null,"Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[6410,244.14633,"C16H20O2","Arnebinol",null,5.291327451103002,null,null,"KEGG",null,null,"C09917",{"$nulls":3},"87064-17-3",null,null,"BSXTWYDVYNXVHH-YKNDAMCPSA-N","C\\C1=C/Cc2cc(OC\\C(C)=C\\CC1)ccc2O",4.14,4.14,{"v":1.7107857336405022E-14,"d":"0.00"},{"v":0.1663375308165621,"d":"0.17"},0,1,0,0.004,244.15,1,2,null,-4.8,{"v":-5.9,"d":"-5.90"},{"$nulls":4},{"v":9.7,"d":"9.70"},{"$nulls":7},{"v":4.14,"d":"4.140"},{"v":4.14,"d":"4.140"},4.062,0]
[6475,246.05046,"C6H15O8P","2-deoxyglucose-6-phosphate",null,8.976082601230184,null,null,"Metacyc",{"$nulls":5},"2-DEOXYGLUCOSE-6-PHOSPHATE",{"$nulls":3},"VVBOYOOUAHKCCJ-PBXRRBTRSA-N","OC(COP(O)(O)O)C(O)C(O)CC=O",-4.15,-4.15,{"v":1.0886036427946532E-12,"d":"0.00"},{"v":0.2879874541735597,"d":"0.29"},7,0,0,0.024,246.05,6,8,null,-3.3,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"v":-5,"d":"-5.00"},{"v":-5,"d":"-5.00"},null,{"v":9.4,"d":"9.40"},{"v":11.5,"d":"11.50"},{"v":13.1,"d":"13.10"},{"v":14.1,"d":"14.10"},{"v":15.3,"d":"15.30"},{"v":16.6,"d":"16.60"},null,null,{"v":-4.15,"d":"-4.150"},{"v":-4.15,"d":"-4.150"},-4.292,0]
[6505,246.12157,"C10H18N2O5","Ile-Asp",null,9.829455587122546,null,"Peptide(di-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(O)=O)C(O)=O)=O",-3.21,-3.28,{"v":0.24448111792893795,"d":"0.24"},{"v":1.9997278385573296,"d":"2.00"},7,0,0,0.016,246.12,4,6,null,8.51,-3.87,{"$nulls":4},3.55,5.43,15.33,{"$nulls":5},{"v":-3.47,"d":"-3.470"},{"v":-5.12,"d":"-5.120"},-6.829,0,"ID"]
[6542,247.08044,"C8H13N3O6","Asn-Asp",null,13.027076822603407,null,"Peptide(di-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O",-5.97,-6,{"v":0.0195623038750914,"d":"0.02"},{"v":1.9998998425214405,"d":"2.00"},7,0,0,{"v":0.02,"d":"0.020"},247.08,5,7,null,7.3,{"v":-2.6,"d":"-2.60"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":5,"d":"5.00"},{"v":14.9,"d":"14.90"},{"v":15.8,"d":"15.80"},{"$nulls":4},{"v":-6.49,"d":"-6.490"},{"v":-8.49,"d":"-8.490"},-10.075,0,"ND"]
[6601,248.14124,"C15H20O3","Santamarin",null,5.986677669325097,null,null,"KEGG",null,null,"C09544",{"$nulls":3},"4290-13-5",9023,null,"PLSSEPIRACGCBO-PFFFPCNUSA-N","CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)C3=C)[C@@H]12",2.15,2.15,{"v":1.0001258925401794E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},0,0,0,0.004,248.14,1,2,null,-3,{"v":-6.9,"d":"-6.90"},{"$nulls":4},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":2.15,"d":"2.150"},{"v":2.15,"d":"2.150"},2.147,0]
[6609,248.17763,"C16H24O2","[FA (16:4)] 4,7,11,14-hexadecatetraenoic acid",null,4.586922280879168,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030164",{"$nulls":5},"ZZNKKFHDVFOAEZ-VAAAAXNRSA-N","C/C=C/C/C=C/CC/C=C/C/C=C/CCC(=O)O",4.81,4.79,{"v":0,"d":"0.00"},{"v":0.9999345949409619,"d":"1.00"},10,0,0,0.004,248.17763,1,2,{"$nulls":7},4.815639748,{"$nulls":7},4.044,{"v":2.27,"d":"2.270"},1.366,0]
[6674,250.12051,"C14H18O4","Di-n-propylphthalate",null,4.408366027304084,null,null,"KEGG",null,null,"C14469",{"$nulls":3},"131-16-8",null,null,"MQHNKCZKNAJROC-UHFFFAOYSA-N","CCCOC(=O)c1ccccc1C(=O)OCCC",3.74,3.74,{"v":2.496449548596154e-16,"d":"0.00"},{"v":0,"d":"0.00"},8,1,0,{"v":0,"d":"0.000"},250.12,0,2,null,-6.7,{"v":-7.3,"d":"-7.30"},{"$nulls":12},{"v":3.74,"d":"3.740"},{"v":3.74,"d":"3.740"},3.739,0]
[6685,250.15689,"C15H22O3","Piperdial",null,5.907628469629332,null,null,"KEGG",null,null,"C09711",{"$nulls":3},"100288-36-6",null,null,"XXMVNOYKYOCDTD-OMRNGCIESA-N","C[C@H]1C=C(C=O)[C@H](C=O)[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12",1.37,1.37,{"v":1.0063493841608572E-12,"d":"0.00"},{"v":0.015607971775463914,"d":"0.02"},2,0,0,0.004,250.16,1,3,null,-3,{"v":-5.2,"d":"-5.20"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":10.8,"d":"10.80"},{"v":14.2,"d":"14.20"},{"$nulls":6},{"v":1.37,"d":"1.370"},{"v":1.37,"d":"1.370"},{"v":1.36,"d":"1.360"},0]
[6741,252.0939,"C20H12","Benzo[k]fluoranthene",null,4.883622297481969,null,null,"KEGG",null,null,"C14321",{"$nulls":3},"207-08-9",null,null,"HAXBIWFMXWRORI-UHFFFAOYSA-N","c1ccc2cc3c4cccc5cccc(c3cc2c1)c45",5.27,5.27,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,4,0,{"v":0,"d":"0.000"},252.09,0,0,{"$nulls":15},{"v":5.27,"d":"5.270"},{"v":5.27,"d":"5.270"},5.273,0,null,"11,12-Benzofluoranthene"]
[6781,253.07389,"C15H11NO3","2-Acetamido-6H-dibenzo[b,d]pyran-6-one",null,5.491794605701399,null,null,"KEGG",null,null,"C14620",{"$nulls":3},"5096-19-5",null,null,"RCYCXZHAYRTYPO-UHFFFAOYSA-N","CC(=O)Nc1ccc2OC(=O)c3ccccc3-c2c1",2.16,2.16,{"v":3.989014987882054e-14,"d":"0.00"},{"v":1.0000031622676602,"d":"1.00"},1,3,0,0.004,253.07,1,2,null,-4.4,{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":14.5,"d":"14.50"},{"$nulls":7},{"v":2.16,"d":"2.160"},{"v":2.16,"d":"2.160"},2.163,0]
[6808,254.05791,"C15H10O4","Hispidol",null,6.009943652301139,null,null,"KEGG_Metacyc",null,null,"C08644",null,null,"CPD-12037","5786-54-9",null,null,"KEZLDSPIRVZOKZ-AUWJEWJLSA-N","Oc1ccc(cc1)\\C=C1/Oc2cc(O)ccc2C1=O",2.6,2.6,{"v":3.661384830721866e-15,"d":"0.00"},{"v":1.5935745162805632,"d":"1.59"},1,2,0,0.008,254.06,2,4,null,-5.5,{"v":-6.4,"d":"-6.40"},{"v":-7,"d":"-7.00"},{"v":-9,"d":"-9.00"},null,null,{"v":7.3,"d":"7.30"},{"v":8.8,"d":"8.80"},{"$nulls":6},{"v":2.59,"d":"2.590"},{"v":2.26,"d":"2.260"},0.661,0]
[6873,255.0144,"C6H10NO8P","N-(phosphonacetyl)-L-aspartate",null,15.124744917250213,null,null,"Metacyc",{"$nulls":5},"CPD0-1617",{"$nulls":3},"ZZKNRXZVGOYGJT-VKHMYHEASA-N","OC(=O)CC(NC(=O)CP(O)(O)=O)C(O)=O",-3.1,-4.79,{"v":0,"d":"0.00"},{"v":3.7990376903788077,"d":"3.80"},6,0,0,{"v":0.02,"d":"0.020"},255.01,5,8,{"$nulls":7},{"v":1.7,"d":"1.70"},{"v":3.5,"d":"3.50"},{"v":5.3,"d":"5.30"},{"v":8.4,"d":"8.40"},{"v":15.4,"d":"15.40"},{"$nulls":3},{"v":-7.46,"d":"-7.460"},{"v":-10.58,"d":"-10.580"},-12.676,0]
[6906,256.00416,"C10H8O6S","4-Methylumbelliferone sulfate",null,6.55717137507462,null,null,"KEGG",null,null,"C11585",{"$nulls":3},"25892-63-1",null,4083,"FUYLLJCBCKRIAL-UHFFFAOYSA-N","CC1=CC(=O)Oc2cc(OS(O)(=O)=O)ccc12",1.3,-1.07,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0.9999999999949881,"d":"1.00"},2,2,0,0.004,256,1,4,null,-7,{"$nulls":5},{"v":-2.3,"d":"-2.30"},{"$nulls":7},{"v":-1.07,"d":"-1.070"},{"v":-1.07,"d":"-1.070"},-1.073,0,null,"4-Methylumbelliferyl sulfate"]
[6940,256.10994,"C16H16O3","Broussin",null,5.1521154497389485,null,null,"KEGG",null,null,"C09505",{"$nulls":3},"76045-50-6",null,null,"JTPMXGZHRQYFTB-HNNXBMFYSA-N","COc1ccc(cc1)[C@@H]1CCc2ccc(O)cc2O1",3.62,3.62,{"v":3.242843775989709e-14,"d":"0.00"},{"v":0.24025307335204216,"d":"0.24"},2,2,0,0.004,256.11,1,3,null,-4.6,{"v":-5.2,"d":"-5.20"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":9.5,"d":"9.50"},{"$nulls":7},{"v":3.62,"d":"3.620"},{"v":3.62,"d":"3.620"},3.511,0,null,"7-Hydroxy-4'-methoxyflavan"]
[7005,258.01407,"C6H11O9P","D-Glucono-1,5-lactone 6-phosphate",null,13.812142313485452,"Central","Carbohydrate Metabolism","KEGG_Metacyc_HMDB","Pentose phosphate pathway","map00030+C01236","C01236",null,"HMDB01127","D-6-P-GLUCONO-DELTA-LACTONE","2641-81-8",4160,3388,"IJOJIVNDFQSGAB-SQOUGZDYSA-N","O[C@H]1[C@H](O)[C@@H](O)C(=O)O[C@@H]1COP(O)(O)=O",-2.87,-4.85,{"v":4.4921099707347693E-13,"d":"0.00"},{"v":2.0005962219384568,"d":"2.00"},3,0,1,0.019,258.01,5,7,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4.3,"d":"-4.30"},{"v":-7.4,"d":"-7.40"},null,null,{"v":1.3,"d":"1.30"},{"v":6.3,"d":"6.30"},{"v":11.6,"d":"11.60"},{"v":13.1,"d":"13.10"},{"v":14.6,"d":"14.60"},{"$nulls":3},{"v":-5.3,"d":"-5.300"},{"v":-6.33,"d":"-6.330"},-7.445,0,null,"6-Phospho-D-glucono-1,5-lactone","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[7031,258.08921,"C15H14O4","Yangonin",null,5.089840379850883,null,null,"KEGG",null,null,"C09980",{"$nulls":3},"500-62-9",null,null,"XLHIYUYCSMZCCC-VMPITWQZSA-N","COc1ccc(cc1)\\C=C\\C1=CC(OC)=CC(=O)O1",2.48,2.48,{"v":3.9616177672288285E-14,"d":"0.00"},{"v":0,"d":"0.00"},4,2,0,{"v":0,"d":"0.000"},258.09,0,3,null,-4.5,{"v":-5.1,"d":"-5.10"},{"v":-7.3,"d":"-7.30"},{"$nulls":11},{"v":2.48,"d":"2.480"},{"v":2.48,"d":"2.480"},2.482,0]
[7072,259.04571,"C6H14NO8P","glycerophosphoserine",null,12.031871256897471,null,null,"Metacyc",{"$nulls":5},"CPD0-2030",{"$nulls":3},"ZWZWYGMENQVNFU-AKGZTFGVSA-N","NC(COP(O)(=O)OCC(O)CO)C(O)=O",-4.23,-5.64,{"v":0.0124327352558405,"d":"0.01"},{"v":2.0000251793098838,"d":"2.00"},8,0,1,0.019,259.05,5,7,null,7.1,{"v":-3,"d":"-3.00"},{"v":-3.4,"d":"-3.40"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.2,"d":"2.20"},{"v":13.6,"d":"13.60"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-7.22,"d":"-7.220"},{"v":-7.82,"d":"-7.820"},-8.523,0]
[7130,260.02972,"C6H13O9P","L-Gulose 1-phosphate",null,14.931005799077004,"Central","Carbohydrate Metabolism","KEGG","Ascorbate and aldarate metabolism","map00053+C15924","C15924",{"$nulls":6},"HXXFSFRBOHSIMQ-QRXFDPRISA-N","C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O",-3.06,-5.12,{"v":1.6274793314415257E-12,"d":"0.00"},{"v":1.9990167155662015,"d":"2.00"},3,0,1,0.023,260.0297185,6,8,null,-2.981099581,{"v":-3.648409377,"d":"-3.65"},{"v":-3.679259434,"d":"-3.68"},{"v":-3.962295317,"d":"-3.96"},{"v":-4.398493601,"d":"-4.40"},null,{"v":1.155371848,"d":"1.16"},{"v":6.218893458,"d":"6.22"},{"v":12.22009697,"d":"12.22"},{"v":13.20386905,"d":"13.20"},{"v":14.41720845,"d":"14.42"},{"v":15.02825438,"d":"15.03"},null,null,-5.503,-6.614,-7.666,0,null,null,"Central","TBR",null,null,"lma","tcr","hsa","dme"]
[7139,260.02972,"C6H13O9P","alpha-D-Glucose 3-phosphate",null,14.966316978407784,null,null,"KEGG",null,null,"C03811",{"$nulls":4},10244,null,"JZWRCHGIQIXEPB-TVIMKVIFSA-N","OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O",-3.06,-5.15,{"v":1.3791476656065346E-12,"d":"0.00"},{"v":2.003882513822029,"d":"2.00"},3,0,1,0.023,260.03,6,8,null,-3,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},{"v":-4.4,"d":"-4.40"},null,{"v":1.1,"d":"1.10"},{"v":6.1,"d":"6.10"},{"v":11.3,"d":"11.30"},{"v":12.9,"d":"12.90"},{"v":13.6,"d":"13.60"},{"v":14.7,"d":"14.70"},null,null,{"v":-5.52,"d":"-5.520"},{"v":-6.7,"d":"-6.700"},-7.692,0]
[7204,261.11134,"C13H15N3O3","Trp-Gly",null,7.942050956086572,null,"Peptide(di-)","Peptides","Hydrophobic peptide",{"$nulls":8},"UYKREHOKELZSPB-JTQLQIEISA-N","N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(O)=O",-2.63,-2.8,{"v":0.09090909090910676,"d":"0.09"},{"v":0.9999953544991693,"d":"1.00"},5,2,0,0.015,261.11,4,4,null,8,{"v":-4.8,"d":"-4.80"},{"$nulls":4},{"v":3.7,"d":"3.70"},{"v":15.5,"d":"15.50"},{"v":16.3,"d":"16.30"},{"$nulls":5},{"v":-2.63,"d":"-2.630"},{"v":-2.72,"d":"-2.720"},-3.287,0,"WG"]
[7211,261.13247,"C10H19N3O5","Thr-Ala-Ala",null,9.754241751557174,null,"Peptide(tri-)","Peptides","Polar peptide",{"$nulls":9},"C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O",-6.06,-5.62,{"v":0.03828650388355344,"d":"0.04"},{"v":1.0000029796513181,"d":"1.00"},6,0,0,0.019,261.13,5,6,null,7.6,{"v":-2.9,"d":"-2.90"},{"v":-4.4,"d":"-4.40"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.4,"d":"14.40"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":4},{"v":-6.09,"d":"-6.090"},{"v":-5.97,"d":"-5.970"},{"v":-5.82,"d":"-5.820"},0,"TAA"]
[7271,263.04636,"C9H13NO6S","Epinephrinesulfate",null,8.873554399676724,null,null,"HMDB",{"$nulls":4},"HMDB01876",{"$nulls":4},"AELFRHHZGTVYGJ-QMMMGPOBSA-N","CNC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1",-2.59,-2.59,{"v":0.6661394245837932,"d":"0.67"},{"v":1.073593865646196,"d":"1.07"},5,1,0,0.015,263.05,4,6,null,9.3,{"v":-3.2,"d":"-3.20"},{"v":-4.4,"d":"-4.40"},{"$nulls":3},{"v":-2.3,"d":"-2.30"},{"v":10.1,"d":"10.10"},{"v":14.2,"d":"14.20"},{"$nulls":5},{"v":-2.59,"d":"-2.590"},{"v":-2.58,"d":"-2.580"},-2.308,0]
[7307,264.10448,"C12H16N4OS","Thiamin",null,11.493377750858926,"Central","Metabolism of Cofactors and Vitamins","medium_KEGG_Metacyc_HMDB","Thiamine metabolism","map00730+C00378","C00378",null,"HMDB00235","THIAMINE","59-43-8",9530,5242,"JZRWCGZRTZMZEH-UHFFFAOYSA-N","Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1N",-3.1,-4.68,{"v":1.0003161278080859,"d":"1.00"},{"v":3.1627778474022975E-7,"d":"0.00"},4,2,0,0.008,265.11,2,4,1,5.5,{"v":-2.1,"d":"-2.10"},{"v":-2.6,"d":"-2.60"},{"v":-6,"d":"-6.00"},{"v":-8.3,"d":"-8.30"},null,{"v":15.5,"d":"15.50"},{"v":19.3,"d":"19.30"},{"$nulls":6},{"v":-3.41,"d":"-3.410"},{"v":-3.1,"d":"-3.100"},-3.098,0,null,"Thiamine_Vitamin B1_Aneurin_Antiberiberi factor","Central","medium_TBR","Pbcyc","PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[7362,265.11028,"C17H15NO2","(-)-Annonaine",null,6.8804725160394415,null,null,"KEGG",null,null,"C09339",{"$nulls":3},"1862-41-5",null,null,"VZTUKBKUWSHDFM-CYBMUJFWSA-N","C1Oc2cc3CCN[C@@H]4Cc5ccccc5-c(c2O1)c34",2.94,-0.3,{"v":0.7597469266479692,"d":"0.76"},{"v":1,"d":"1.00"},0,2,0,0.004,265.11,1,3,null,9.5,{"v":-5,"d":"-5.00"},{"v":-5.9,"d":"-5.90"},null,null,{"v":1,"d":"1.00"},{"$nulls":8},{"v":-0.23,"d":"-0.230"},{"v":0.88,"d":"0.880"},{"v":2.33,"d":"2.330"},0,null,"Anonaine"]
[7403,266.13789,"C12H18N4O3","L-lysine-p-nitroanilide",null,11.534183269615262,null,null,"Metacyc",{"$nulls":5},"CPD-7684",{"$nulls":3},"VUUNELJIFNFWJC-UHFFFAOYSA-N","NCCCCC(N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O",0.73,-5.39,{"v":2.1069865877137954,"d":"2.11"},{"v":1.0001994864287216,"d":"1.00"},7,1,0,0.011,266.14,3,5,1,10.2,{"v":8.3,"d":"8.30"},{"v":-6,"d":"-6.00"},null,null,{"v":1,"d":"1.00"},{"v":12.7,"d":"12.70"},{"$nulls":7},{"v":-4.95,"d":"-4.950"},{"v":-2.87,"d":"-2.870"},-0.637,0]
[7432,266.26097,"C18H34O","[FA (18:1)] 11-octadecenal",null,3.702189963869962,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty aldehydes",null,null,"LMFA06000100",{"$nulls":5},"YSSVMXHKWSNHLH-BQYQJAHWSA-N","CCCCCC/C=C/CCCCCCCCCC=O",6.63,6.63,{"v":1.1368260061531205E-16,"d":"0.00"},{"v":2.7828247621407467E-7,"d":"0.00"},15,0,0,{"v":0,"d":"0.000"},266.2609657,0,1,null,-6.944306,{"$nulls":5},15.55551402,{"$nulls":7},6.625,6.625,6.625,0]
[7470,268.0712,"C9H17O7P","DHAP(6:0)",null,6.418181783736075,null,null,"HMDB",{"$nulls":4},"HMDB11679",{"$nulls":4},"DYGQOKMJJPXFMO-UHFFFAOYSA-N","CCCCCC(=O)OCC(=O)COP(O)(O)=O",0.82,-1.22,{"v":1.0316227766016836E-16,"d":"0.00"},{"v":1.9984177983964584,"d":"2.00"},10,0,1,0.007,268.07,2,5,null,-7,{"v":-8.5,"d":"-8.50"},{"$nulls":4},{"v":1.2,"d":"1.20"},{"v":6.2,"d":"6.20"},{"v":15.7,"d":"15.70"},{"$nulls":5},{"v":-1.62,"d":"-1.620"},{"v":-2.74,"d":"-2.740"},-3.786,0]
[7528,268.24023,"C17H32O2","[FA methyl(16:1)] 7-methyl-6E-hexadecenoic acid",null,4.136467780974284,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020203",{"$nulls":5},"DINXWFVSXJCVPK-JQIJEIRASA-N","CCCCCCCCC/C(=C/CCCCC(=O)O)/C",6.14,6.12,{"v":0,"d":"0.00"},{"v":0.9999125973577576,"d":"1.00"},13,0,0,0.004,268.2402303,1,2,{"$nulls":7},4.941562522,{"$nulls":7},5.474,3.713,2.721,0]
[7561,269.12498,"C11H19N4O4","2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine",null,28.06989651144655,null,null,"KEGG_Metacyc_HMDB",null,null,"C04692",null,"HMDB11654","2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L-",null,1281,3400,"YBMOTEQVMANKGX-JAMMHHFISA-O","C[NH2+]C(CCC1=NC=C(C[C@H](N)C(O)=O)N1)C(O)=O",-6.53,-7.89,{"v":2.691748384497864,"d":"2.69"},{"v":2.0003159767862404,"d":"2.00"},8,1,0,0.018,271.14,5,6,1,10.6,{"v":9.4,"d":"9.40"},{"v":6,"d":"6.00"},{"$nulls":3},{"v":1.4,"d":"1.40"},{"v":2.1,"d":"2.10"},{"v":12.5,"d":"12.50"},{"$nulls":5},{"v":-7.07,"d":"-7.070"},{"v":-6.53,"d":"-6.530"},-6.645,0,null,"Peptide 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine_EF-2 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine_Elongation factor 2",null,"Trypanocyc","Pbcyc","PfApicyc","Leishcyc"]
[7602,270.07292,"C6H15N4O6P","D-Lombricine",null,17.747217231953556,"Central","Amino Acid Metabolism","KEGG_Metacyc","Glycine, serine and threonine metabolism","map00260+C01726","C01726",null,null,"LOMBRICINE","18416-85-8",32969,null,"GSDBGCKBBJVPNC-SCSAIBSYSA-N","N[C@H](COP(O)(=O)OCCN=C(N)N)C(O)=O",-6.31,-5.23,{"v":1.0074458565187545,"d":"1.01"},{"v":1.9999998098879304,"d":"2.00"},8,0,1,0.019,270.07,5,8,null,11.3,{"v":7.1,"d":"7.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.2,"d":"2.20"},{"$nulls":6},{"v":-6.45,"d":"-6.450"},{"v":-6.98,"d":"-6.980"},-8.073,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[7653,270.21949,"C16H30O3","[FA oxo(16:0)] 2-oxo-hexadecanoic acid",null,4.0923580508300255,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060050",{"$nulls":5},"ZVNHILZUTNYFGT-UHFFFAOYSA-N","CCCCCCCCCCCCCCC(=O)C(=O)O",{"v":6.1,"d":"6.10"},5.85,{"v":2.204404718722365e-19,"d":"0.00"},{"v":0.9999959862309775,"d":"1.00"},14,0,0,0.004,270.2194948,1,3,null,-9.656708668,{"$nulls":5},3.60355412,{"$nulls":7},4.209,2.759,2.578,0]
[7669,270.25588,"C17H34O2","[FA methyl(16:0)] 14-methyl-hexadecanoic acid",null,4.026562951305084,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020011",{"$nulls":5},"FXUKWLSZZHVEJD-UHFFFAOYSA-N","CCC(C)CCCCCCCCCCCCC(=O)O",6.54,6.53,{"v":0,"d":"0.00"},{"v":0.9999104674879618,"d":"1.00"},14,0,0,0.004,270.2558803,1,2,{"$nulls":7},4.952019655,{"$nulls":7},5.888,4.129,3.129,0]
[7734,272.06847,"C15H12O5","[Fv hydroxy(4:0)] 2,4,2',4'-Tetrahydroxychalcone",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120128",{"$nulls":3},491197,null,"ZWTDXYUDJYDHJR-QHHAFSJGSA-N",{"$nulls":30},0]
[7737,272.06847,"C15H12O5","[Fv Trihydroxy(9:1)] 5,8,4'-Trihydroxyflavanone",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140104",{"$nulls":5},"SMRHIFAZRRVAQZ-UHFFFAOYSA-N",{"$nulls":30},0]
[7801,272.21402,"C19H28O","5a-Androst-3-en-17-one",null,5.000056437714425,null,null,"HMDB",{"$nulls":4},"HMDB06046",{"$nulls":4},"RJWNCDOWHNLVPF-HKQXQEGQSA-N","C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=CCC[C@]34C)[C@@H]1CCC2=O",4.79,4.79,{"v":3.1622776601683796E-17,"d":"0.00"},{"v":9.9999999999e-12,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},272.21,0,1,null,-7.5,{"$nulls":5},{"v":20,"d":"20.00"},{"$nulls":7},{"v":4.79,"d":"4.790"},{"v":4.79,"d":"4.790"},4.792,0]
[7833,272.2504,"C20H32","[PR] (-)-16-Atisene",null,4.8052226350090965,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0104150004",{"$nulls":5},"LFRRHLVVLXYROS-RXWAUAPXSA-N","CC1(CCCC2(C1CCC34C2CC(CC3)C(=C)C4)C)C",5.62,5.62,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},272.250401,0,0,{"$nulls":15},5.616,5.616,5.616,0]
[7892,274.04774,"C14H10O6","Athyriol",null,6.136742322544893,null,null,"KEGG",null,null,"C10052",{"$nulls":3},"28283-84-3",null,null,"IFNAQIAMTNJLIF-UHFFFAOYSA-N","COc1cc(O)c2C(=O)c3cc(O)c(O)cc3Oc2c1",2.54,2.54,{"v":4.477592593073224e-14,"d":"0.00"},{"v":1.304206146384163,"d":"1.30"},1,3,0,0.011,274.05,3,5,null,-4.5,{"v":-4.9,"d":"-4.90"},{"v":-6.3,"d":"-6.30"},{"v":-7.3,"d":"-7.30"},{"v":-7.9,"d":"-7.90"},null,{"v":7.5,"d":"7.50"},{"v":9.3,"d":"9.30"},{"v":12,"d":"12.00"},{"$nulls":5},{"v":2.54,"d":"2.540"},{"v":2.3,"d":"2.300"},0.978,0,null,"3-Methoxy-1,6,7-trihydroxyxanthone"]
[7933,274.19328,"C18H26O2","[FA (18:1/2:0)] 17-octadecene-9,11-diynoic acid",null,4.098211431883188,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030558",{"$nulls":5},"OASRDXXKKGHDJZ-UHFFFAOYSA-N","C=CCCCCC#CC#CCCCCCCCC(=O)O",6.01,5.97,{"v":0,"d":"0.00"},{"v":0.999964683748976,"d":"1.00"},14,0,0,0.004,274.1932801,1,2,{"$nulls":7},4.547989933,{"$nulls":7},5.014,3.241,2.531,0]
[7958,274.23081,"C16H31FO2","[FA (16:0)] 2-fluoro-hexadecanoic acid",null,4.068251778898009,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090041",{"$nulls":5},"JGRIJJOLCNCSNX-UHFFFAOYSA-N","CCCCCCCCCCCCCCC(C(=O)O)F",6.28,6.21,{"v":0,"d":"0.00"},{"v":0.9999803111103391,"d":"1.00"},14,0,0,0.004,274.2308084,1,2,{"$nulls":7},4.294229776,{"$nulls":7},5.047,3.309,2.775,0]
[8000,276.01241,"C13H9N2OClS","2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole",null,4.776622590273798,null,null,"KEGG",null,null,"C11570",{"$nulls":4},963,null,"YYYQPKTVZBOSKG-UHFFFAOYSA-N","Cc1ccc(s1)-c1nnc(o1)-c1ccccc1Cl",3.86,3.86,{"v":1.000000039800717E-11,"d":"0.00"},{"v":1,"d":"1.00"},2,3,0,{"v":0,"d":"0.000"},276.01,0,2,null,-2,{"v":-9.4,"d":"-9.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"$nulls":8},{"v":3.87,"d":"3.870"},{"v":3.87,"d":"3.870"},3.865,0]
[8054,276.20893,"C18H28O2","[FA (18:2)] 4,8-octadecadiynoic acid",null,4.064517301775048,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030520",{"$nulls":5},"YZDIRPUOQIVUSQ-UHFFFAOYSA-N","CCCCCCCCCC#CCCC#CCCC(=O)O",6.32,6.23,{"v":0,"d":"0.00"},{"v":0.9999857923225608,"d":"1.00"},14,0,0,0.004,276.2089301,1,2,{"$nulls":7},4.152529259,{"$nulls":7},4.951,{"v":3.25,"d":"3.250"},2.806,0]
[8091,276.20893,"C18H28O2","19-Nor-5-androstenediol",null,5.995578384935206,null,"Lipids: Sterol lipids","HMDB",{"$nulls":4},"HMDB04590",{"$nulls":4},"VVUQRXPUVKXAIO-XFUVECHXSA-N","C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@H]34)[C@@H]1CC[C@@H]2O",2.5,2.5,{"v":1.9011209582167601E-10,"d":"0.00"},{"v":6.70768061135852e-10,"d":"0.00"},0,0,0,0.007,276.21,2,2,null,-0.8,{"v":-1.5,"d":"-1.50"},{"$nulls":4},{"v":18.2,"d":"18.20"},{"v":19.4,"d":"19.40"},{"$nulls":6},{"v":2.5,"d":"2.500"},{"v":2.5,"d":"2.500"},2.498,0]
[8132,278.06678,"C9H15N2O6P","Pyrimidine 5'-deoxynucleotide",null,9.757638413408252,null,null,"KEGG",null,null,"C08249",{"$nulls":6},"QDAORZZEZZMZPB-DJLDLDEBSA-O","O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1CN=CC=C1",-3.95,-3.9,{"v":7.9426640923787846E-5,"d":"0.00"},{"v":1.9980186981400188,"d":"2.00"},4,0,1,0.011,278.07,3,7,null,4.9,{"v":-0.9,"d":"-0.90"},{"v":-3.2,"d":"-3.20"},{"v":-6.8,"d":"-6.80"},null,null,{"v":1.1,"d":"1.10"},{"v":6.3,"d":"6.30"},{"v":14,"d":"14.00"},{"$nulls":5},{"v":-3.39,"d":"-3.390"},{"v":-4.39,"d":"-4.390"},-5.467,0]
[8179,278.22458,"C18H30O2","[FA methyl(17:3)] 16-methyl-6Z,9Z,12Z-heptadecatrienoic acid",null,4.236492777616478,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020209",{"$nulls":5},"KGQONBKICZUGHP-LJFLDRDWSA-N","CC(C)CC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O",{"v":5.9,"d":"5.90"},5.89,{"v":0,"d":"0.00"},{"v":0.999916351832051,"d":"1.00"},12,0,0,0.004,278.2245802,1,2,{"$nulls":7},4.922492763,{"$nulls":7},5.223,{"v":3.46,"d":"3.460"},2.481,0]
[8183,278.22458,"C18H30O2","[FA (18:3)] 8E,10E,12Z-octadecatrienoic acid",null,4.14628353989498,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030144",{"$nulls":5},"DQGMPXYVZZCNDQ-KBPWROHVSA-N","CCCCC/C=C\\C=C\\C=C\\CCCCCCC(=O)O",6.06,6.04,{"v":0,"d":"0.00"},{"v":0.9999097902920829,"d":"1.00"},13,0,0,0.004,278.2245802,1,2,{"$nulls":7},4.955292456,{"$nulls":7},5.407,3.648,2.646,0]
[8234,280.09153,"C10H20N2O3S2","Met-Met",null,6.646439640325825,null,"Peptide(di-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(O)=O",-2.52,-2.72,{"v":0.20076000891318133,"d":"0.20"},{"v":0.999992373008414,"d":"1.00"},9,0,0,0.011,280.09,3,4,null,8.4,{"v":-4.1,"d":"-4.10"},{"$nulls":4},{"v":3.9,"d":"3.90"},{"v":15.5,"d":"15.50"},{"$nulls":6},{"v":-2.52,"d":"-2.520"},{"v":-2.55,"d":"-2.550"},-3.004,0,"MM"]
[8290,280.24023,"C18H32O2","[FA (18:2)] 2,4-octadecadienoic acid",null,3.9998836548032006,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030306",{"$nulls":5},"ADHNUPOJJCKWRT-JLXBFWJWSA-N","CCCCCCCCCCCCC/C=C/C=C/C(=O)O",6.78,6.77,{"v":0,"d":"0.00"},{"v":0.9999120112286698,"d":"1.00"},14,0,0,0.004,280.2402303,1,2,{"$nulls":7},4.944465468,{"$nulls":7},{"v":6.12,"d":"6.120"},{"v":4.36,"d":"4.360"},3.365,0]
[8331,280.24023,"C18H32O2","[FA (18:1)] 11-octadecynoic acid",null,3.9523194410348785,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030569",null,null,"19220-40-7",38394,null,"GDRONPBCNLMFBT-UHFFFAOYSA-N","CCCCCCC#CCCCCCCCCCC(=O)O",6.73,6.72,{"v":0,"d":"0.00"},{"v":0.9999104674879618,"d":"1.00"},15,0,0,0.004,280.2402303,1,2,{"$nulls":7},4.952019655,{"$nulls":7},6.075,4.315,3.316,0]
[8359,281.11241,"C11H15N5O4","N6-Methyladenosine",null,7.869310672716929,null,null,"HMDB",{"$nulls":4},"HMDB04044",{"$nulls":4},"VQAYFKKCNSOZKM-IOSLPCCCSA-N","CNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",-1.79,-3.02,{"v":1.2637788255036067E-4,"d":"0.00"},{"v":3.3030203512945711E-4,"d":"0.00"},3,2,0,0.014,281.11,4,8,null,5.1,{"v":2.7,"d":"2.70"},{"v":-3,"d":"-3.00"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":12.5,"d":"12.50"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":18.6,"d":"18.60"},{"$nulls":4},{"v":-1.91,"d":"-1.910"},{"v":-1.79,"d":"-1.790"},-1.789,0]
[8382,282.09642,"C11H14N4O5","8-Oxocoformycin",null,8.15414273279051,null,null,"KEGG_Metacyc",null,null,"C02243",null,null,"8-OXOCOFORMYCIN",null,2324,null,"PICFAMQFTUCMDC-PNHWDRBUSA-N","OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NC=NCC2=O",-1.9,-3.61,{"v":2.6371466025009528E-4,"d":"0.00"},{"v":0.5008031976790134,"d":"0.50"},2,1,0,0.014,282.1,4,8,null,5.4,{"v":4.1,"d":"4.10"},{"v":-3,"d":"-3.00"},{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},null,{"v":9,"d":"9.00"},{"v":12.2,"d":"12.20"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"$nulls":3},{"v":-2.13,"d":"-2.130"},{"v":-1.91,"d":"-1.910"},-2.175,0]
[8423,282.25588,"C18H34O2","[FA (7:2/11:0)] 11-Cycloheptylundecanoic acid",null,4.216653570153214,null,"Lipids: Fatty Acyls","KEGG_Lipidmaps","Fatty Acids and Conjugates",null,"C12103","LMFA01140008",{"$nulls":5},"OMZUUGOYASJZKP-UHFFFAOYSA-N","OC(=O)CCCCCCCCCCC1CCCCCC1",6.52,6.51,{"v":0,"d":"0.00"},{"v":0.9999000099990001,"d":"1.00"},11,0,0,0.004,282.26,1,2,{"$nulls":7},5,{"$nulls":7},{"v":5.87,"d":"5.870"},{"v":4.11,"d":"4.110"},{"v":3.11,"d":"3.110"},0,null,"omega-Cycloheptylundecanoic acid"]
[8484,284.03209,"C15H8O6","munjistin",null,6.4982335131454505,null,null,"Metacyc",{"$nulls":5},"CPD-9759",{"$nulls":3},"PLDISGVCDWLKQC-UHFFFAOYSA-M","OC(=O)C1=C(O)C=C2C(=O)C3=CC=CC=C3C(=O)C2=C1O",3.34,1.5,{"v":1.5943873237365207E-14,"d":"0.00"},{"v":1.0598518692735814,"d":"1.06"},1,2,0,0.011,284.03,3,6,null,-4.8,{"v":-7.3,"d":"-7.30"},{"v":-7.4,"d":"-7.40"},{"v":-8.3,"d":"-8.30"},null,null,{"v":1,"d":"1.00"},{"v":10.2,"d":"10.20"},{"v":12.3,"d":"12.30"},{"$nulls":5},{"v":0.44,"d":"0.440"},{"v":0.39,"d":"0.390"},0.363,0]
[8530,284.14125,"C18H20O3","alpha,alpha'-Diethyl-3,4,4'-stilbenetriol",{"$nulls":4},"KEGG",null,null,"C14740",{"$nulls":3},"71113-07-0",null,null,"MOVGOKPAVPTKIV-FOCLMDBBSA-N",{"$nulls":30},0,null,"3,4,4'-Trihydroxy-alpha,alpha'-diethylstilbene_(E)-4-[1-Ethyl-2-(4-hydroxyphenyl)-1-butenyl]-1,2-benzenediol"]
[8580,285.03619,"C6H12N3O8P","2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine",null,14.734330685695781,"Central","Nucleotide Metabolism","KEGG_HMDB","Purine metabolism","map00230+C04640","C04640",null,"HMDB06211",null,"6157-85-3",971,3442,"OKXISSDNJVDCJE-KKQCNMDGSA-N","O[C@H]1[C@H](NC(=N)NC=O)O[C@H](OP(O)(O)=O)[C@H]1O",-4.42,-4.42,{"v":1.9948642903033786E-4,"d":"0.00"},{"v":1.9987019630355904,"d":"2.00"},3,0,1,0.025,285.04,7,9,null,5.3,{"v":-3.8,"d":"-3.80"},{"v":-4,"d":"-4.00"},{"v":-4.3,"d":"-4.30"},{"v":-6.7,"d":"-6.70"},null,{"v":1.1,"d":"1.10"},{"v":6.3,"d":"6.30"},{"v":12.2,"d":"12.20"},{"v":13.3,"d":"13.30"},{"v":13.9,"d":"13.90"},{"$nulls":3},{"v":-4.74,"d":"-4.740"},{"v":-6.17,"d":"-6.170"},-7.294,0,null,"2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine_1-(5'-Phosphoribosyl)-N-formylglycinamidine_5'-Phosphoribosyl-N-formylglycinamidine_5'-Phosphoribosylformylglycinamidine","Central",null,null,"pfa","lma","tcr","hsa","dme"]
[8621,286.04774,"C15H10O6","[Fv] Aureusidin",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12130041",{"$nulls":5},"WBEFUVAYFSOUEA-UHFFFAOYSA-N",{"$nulls":30},0]
[8662,286.08412,"C16H14O5","[Fv] Naringenin 5-methyl ether",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140555",{"$nulls":3},562856,null,"CWZLMWSCLBFCBY-UHFFFAOYSA-N",{"$nulls":30},0]
[8664,286.08412,"C16H14O5","[Fv] Dihydrowogonin",null,5.588512476385562,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140661",{"$nulls":3},215702,null,"FKAOWOSRYSMEBS-UHFFFAOYSA-N","COC1=C(C=C(C2=C1OC(CC2=O)C3=CC=CC=C3)O)O",2.98,2.98,{"v":6.193955378739069e-14,"d":"0.00"},{"v":0.9496205815150274,"d":"0.95"},2,2,0,0.007,286.0841236,2,5,null,-4.436506684,{"v":-4.682883699,"d":"-4.68"},{"v":-5.408857441,"d":"-5.41"},{"v":-6.173098872,"d":"-6.17"},{"v":-7.926114464,"d":"-7.93"},null,{"v":7.790255534,"d":"7.79"},{"v":11.10841827,"d":"11.11"},{"v":15.20400228,"d":"15.20"},{"$nulls":5},2.979,2.834,1.795,0]
[8713,286.22967,"C20H30O","[PR] 11-cis-Retinol",null,4.5673030090898505,"Central","Lipids: Prenols","KEGG_Metacyc_Lipidmaps_HMDB","Retinol metabolism","map00830+C00899","C00899","LMPR01090005","HMDB06216","CPD-882",null,728,41501,"FPIPGXGPPPQFEQ-IOUUIBBYSA-N","CC(=C/CO)\\C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",4.69,4.69,{"v":6.309573444762132e-12,"d":"0.00"},{"v":3.9810715470456727E-8,"d":"0.00"},5,0,0,0.003,286.23,1,1,null,-2.2,{"$nulls":5},{"v":16.4,"d":"16.40"},{"$nulls":7},{"v":4.69,"d":"4.690"},{"v":4.69,"d":"4.690"},4.694,0,null,"11-cis-Retinol","Central",{"$nulls":5},"hsa","dme"]
[8760,287.15214,"C17H21NO3","Mesembrenone",null,5.475261127734606,null,null,"KEGG",null,null,"C09223",{"$nulls":3},"80287-15-6",null,null,"HDNHBCSWFYFPAN-IRXDYDNUSA-N","COc1ccc(cc1OC)[C@]12CCN(C)[C@H]1CC(=O)C=C2",2.05,-1.41,{"v":0.09090909090910745,"d":"0.09"},{"v":1.5848931899492246E-9,"d":"0.00"},3,1,0,{"v":0,"d":"0.000"},287.15,0,4,null,8,{"v":-4.9,"d":"-4.90"},{"v":-5.5,"d":"-5.50"},{"v":-6.1,"d":"-6.10"},null,null,{"v":17.8,"d":"17.80"},{"$nulls":7},{"v":-0.45,"d":"-0.450"},{"v":1.32,"d":"1.320"},2.006,0]
[8820,288.09977,"C16H16O5","7,2'-Dihydroxy-4'-methoxy-isoflavanol",null,5.896663672846394,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Isoflavonoid biosynthesis","map00943+C16187","C16187",null,null,"CPD-3441",{"$nulls":3},"YZBBUYKPTHDZHF-KNVGNIICSA-N","COC1=CC(O)=C(C=C1)C1COC2=CC(O)=CC=C2C1O",{"v":1.8,"d":"1.80"},1.84,{"v":5.352005645793785e-13,"d":"0.00"},{"v":0.7975747070143356,"d":"0.80"},2,2,0,{"v":0.01,"d":"0.010"},288.1,3,5,null,-3.3,-4.6,-5.2,-5.8,-6,null,8.9,9.5,14,{"$nulls":5},{"v":1.85,"d":"1.850"},{"v":1.83,"d":"1.830"},1.433,0,null,"DMI"]
[8861,288.20893,"C19H28O2","3beta-Hydroxy-5-androsten-16-one",null,5.683796073080376,null,null,"KEGG",null,null,"C15335",{"$nulls":6},"IHHKCVMULSSIQO-RHNZQBAGSA-N","C[C@@]12CC(=O)C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2",2.85,2.85,{"v":3.9810756864481857E-11,"d":"0.00"},{"v":6.309573440820871e-10,"d":"0.00"},0,0,0,0.003,288.21,1,2,null,-1.4,{"v":-7.4,"d":"-7.40"},{"$nulls":4},{"v":18.2,"d":"18.20"},{"$nulls":7},{"v":2.85,"d":"2.850"},{"v":2.85,"d":"2.850"},{"v":2.85,"d":"2.850"},0,null,"5-Androsten-3beta-ol-16-one"]
[8885,288.24532,"C20H32O","[PR] 17,18-Epoxy-8,10,13(15)-lobatriene",null,4.383249466730013,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0104460001",{"$nulls":3},582517,null,"PLMPUHCOGGTVIR-JZXJGBJOSA-N","CC(=C)C1CC(CCC1(C)C=C)C(=CCC2C(O2)(C)C)C",5.36,5.36,{"v":5.962007197647365e-14,"d":"0.00"},{"v":0,"d":"0.00"},5,0,0,{"v":0,"d":"0.000"},288.2453156,0,1,null,-4.224607504,{"$nulls":13},{"v":5.36,"d":"5.360"},{"v":5.36,"d":"5.360"},{"v":5.36,"d":"5.360"},0]
[8912,289.13141,"C16H19NO4","Zephyranthine",null,8.419364637059465,null,null,"KEGG",null,null,"C12170",{"$nulls":3},"2030-55-9",null,null,"VJILFEGOWCJNIK-DNZXADHWSA-N","O[C@@H]1CC2CCN3Cc4cc5OCOc5cc4C(C23)[C@@H]1O",0.33,-3.16,{"v":0.5000000000011378,"d":"0.50"},{"v":2.574919031997315E-5,"d":"0.00"},0,1,0,0.007,289.13,2,5,null,9,{"v":-3.2,"d":"-3.20"},{"v":-3.3,"d":"-3.30"},{"v":-5.3,"d":"-5.30"},{"v":-6.2,"d":"-6.20"},null,{"v":13.6,"d":"13.60"},{"v":15.2,"d":"15.20"},{"$nulls":6},{"v":-2.86,"d":"-2.860"},{"v":-1.26,"d":"-1.260"},0.037,0]
[8981,290.12666,"C15H18N2O4","6-hydroxy-indole-3-acetyl-valine",null,6.728600831410135,null,null,"Metacyc","IAA degradation V",{"$nulls":4},"CPD-9583",{"$nulls":3},"SEUUNRVBBVWRRE-UHFFFAOYSA-M","CC(C)C(NC(=O)CC1=CNC2=C1C=CC(O)=C2)C(O)=O",1.83,1.64,{"v":7.946444624839895e-12,"d":"0.00"},{"v":1.2402432398846175,"d":"1.24"},5,2,0,0.014,290.13,4,4,null,-2.1,{"v":-5.5,"d":"-5.50"},{"$nulls":4},{"v":4,"d":"4.00"},{"v":9.5,"d":"9.50"},{"v":15.8,"d":"15.80"},{"v":17.1,"d":"17.10"},{"$nulls":4},{"v":0.24,"d":"0.240"},{"v":-1.41,"d":"-1.410"},-1.871,0]
[9019,290.26097,"C20H34O","[PR (3:0)] (-)-1(10),4,14-prenyl-germacatrien-6beta-ol",null,4.466646848949277,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0104450002",{"$nulls":5},"OUVXRPFTQJMCGW-BRPRPXEGSA-N","C/C/1=C\\CC/C(=C/[C@@H]([C@@H](CC1)[C@@H](C)CCC=C(C)C)O)/C",5.73,5.73,{"v":1.2502289178851945E-10,"d":"0.00"},{"v":4.6320804112399144E-11,"d":"0.00"},4,0,0,0.003,290.2609657,1,1,null,-0.90301046,{"$nulls":5},19.33422391,{"$nulls":7},5.734,5.734,5.734,0]
[9060,291.21983,"C18H29NO2","Penbutolol",null,5.940002795918164,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07416",{"$nulls":3},"38363-40-5",null,1719,"KQXKVJAGOJTNJS-HNNXBMFYSA-N","CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1",3.55,0.3,{"v":0.8631931113974275,"d":"0.86"},{"v":7.9432192520095566E-6,"d":"0.00"},7,1,0,0.007,291.22,2,3,null,9.8,{"v":-3.2,"d":"-3.20"},{"v":-5.2,"d":"-5.20"},{"$nulls":3},{"v":14.1,"d":"14.10"},{"$nulls":7},{"v":0.34,"d":"0.340"},{"v":1.24,"d":"1.240"},2.717,0]
[9106,292.20384,"C18H28O3","[FA hydroxy(18:2)] 8-hydroxy-9,11-octadecadiynoic acid",null,4.279574735713309,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050284",{"$nulls":5},"PAJZUMALTGAWTA-UHFFFAOYSA-N","CCCCCCC#CC#CC(CCCCCCC(=O)O)O",5.08,5.02,{"v":8.832801324585516e-13,"d":"0.00"},{"v":0.9999845359893489,"d":"1.00"},14,0,0,0.007,292.2038448,2,3,null,-3.053901538,{"$nulls":5},4.285435281,14.41677746,{"$nulls":6},3.846,2.111,1.582,0]
[9111,292.20384,"C18H28O3","10-OPDA",null,4.427278333860379,null,"Lipids: Fatty Acyls","KEGG","alpha-Linolenic acid metabolism","map00592+C16325","C16325",{"$nulls":6},"IYEHRWJNUWAXAD-JMTMCXQRSA-N","CC/C=C\\C[C@H]1C=CC(=O)[C@H]1CCCCCCCC(=O)O",5.08,5.06,{"v":1.1141922389509297E-14,"d":"0.00"},{"v":0.9999391087907744,"d":"1.00"},11,0,0,0.003,292.2038448,1,3,null,-4.953039871,{"$nulls":5},{"v":4.784583566,"d":"4.78"},{"v":18.45154829,"d":"18.45"},{"$nulls":6},4.288,2.513,1.631,0,null,"10-Oxo-11,15-phytodienoic acid_(11Z,15Z)-10-Oxo-11,15-phytodienoic acid",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[9152,293.17394,"C15H23N3O3","Lys-Phe",null,10.142828980359859,null,"Peptide(di-)","Peptides","Basic peptide",{"$nulls":8},"QCZYYEFXOBKCNQ-STQMWFEESA-N","NCCCC[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O",-3.85,-5.51,{"v":1.141409065810434,"d":"1.14"},{"v":0.9999952393413625,"d":"1.00"},9,1,0,0.014,293.17,4,5,null,10.2,{"v":8.4,"d":"8.40"},{"v":-4,"d":"-4.00"},{"$nulls":3},{"v":3.7,"d":"3.70"},{"v":15.6,"d":"15.60"},{"$nulls":6},{"v":-5.32,"d":"-5.320"},{"v":-4.79,"d":"-4.790"},-3.849,0,"KF"]
[9190,294.17321,"C19H22N2O","corynantheal",null,5.2972674837541325,null,"Biosynthesis of Secondary Metabolites","Metacyc","cinchona alkaloids biosynthesis",{"$nulls":4},"CPD-9851",{"$nulls":3},"SERYQFDKEYVUFP-DEYYWGMASA-O","C=CC1CN2CCC3=C(NC4=C3C=CC=C4)C2CC1CC=O",2.24,-0.58,{"v":0.009900990099010028,"d":"0.01"},{"v":1.0398097154714566E-6,"d":"0.00"},3,2,0,0.003,294.17,1,2,null,7,{"v":-6.9,"d":"-6.90"},{"$nulls":4},{"v":15,"d":"15.00"},{"v":16.4,"d":"16.40"},{"$nulls":6},{"v":1.09,"d":"1.090"},{"v":2.48,"d":"2.480"},2.637,0]
[9243,295.01669,"C14H11NO2Cl2","Meclofenamate",null,5.190182553091175,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07117",{"$nulls":3},"644-62-2",null,null,"SBDNJUWAMKYJOX-UHFFFAOYSA-N","Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl",6.09,5.91,{"v":2.511886431508951e-13,"d":"0.00"},{"v":0.9999936984096479,"d":"1.00"},3,2,0,0.007,295.02,2,3,null,-3.6,{"$nulls":5},{"v":3.8,"d":"3.80"},{"v":17.1,"d":"17.10"},{"$nulls":6},{"v":4.38,"d":"4.380"},{"v":2.82,"d":"2.820"},2.572,0,null,"Meclofenamic acid"]
[9286,296.1233,"C11H16N6O4","2-Methylaminoadenosine",null,8.22602301760106,null,null,"KEGG",null,null,"C03218",{"$nulls":3},"13364-95-9",null,null,"UZWXAPMSNDKDNK-KQYNXXCUSA-N","CNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1",-1.94,-3.2,{"v":1.2586014365402105E-3,"d":"0.00"},{"v":3.3031764872141936E-4,"d":"0.00"},3,2,0,0.017,296.12,5,9,null,6.1,{"v":3.1,"d":"3.10"},{"v":-3,"d":"-3.00"},{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},null,{"v":12.5,"d":"12.50"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":16.8,"d":"16.80"},{"v":19.8,"d":"19.80"},{"$nulls":3},{"v":-2.51,"d":"-2.510"},{"v":-1.96,"d":"-1.960"},{"v":-1.94,"d":"-1.940"},0]
[9350,296.27153,"C19H36O2","[FA (19:1)] 10Z-nonadecenoic acid",null,3.8429837560260567,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Fatty Acids and Conjugates",null,null,"LMFA01030362","HMDB13622",{"$nulls":4},"BBOWBNGUEWHNQZ-KTKRTIGZSA-N","CCCCCCCC/C=C\\CCCCCCCCC(=O)O",7.23,7.22,{"v":0,"d":"0.00"},{"v":0.9998950285282946,"d":"1.00"},16,0,0,0.003,296.2715304,1,2,{"$nulls":7},5.021116877,{"$nulls":7},6.625,4.877,3.831,0]
[9351,296.27153,"C19H36O2","[FA (19:1)] 7E-nonadecenoic acid",null,3.8458483370655663,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030363",{"$nulls":5},"MBSJMRUSWQBXNI-OUKQBFOZSA-N","CCCCCCCCCCC/C=C/CCCCCC(=O)O",7.23,7.21,{"v":0,"d":"0.00"},{"v":0.9999231240880064,"d":"1.00"},16,0,0,0.003,296.2715304,1,2,{"$nulls":7},4.885823669,{"$nulls":7},{"v":6.52,"d":"6.520"},4.753,3.799,0]
[9411,298.08412,"C17H14O5","Sayanedine",null,5.22687430415607,null,null,"KEGG",null,null,"C10527",{"$nulls":3},"30564-92-2",null,null,"JSDXTLJPMLRQOB-UHFFFAOYSA-N","COc1ccc2C(=O)C(=COc2c1)c1ccc(O)c(OC)c1",2.72,2.72,{"v":5.208425495387983e-14,"d":"0.00"},{"v":0.2847472489508012,"d":"0.28"},3,3,0,0.003,298.08,1,5,null,-4.5,{"v":-5,"d":"-5.00"},{"v":-5.1,"d":"-5.10"},{"v":-5.6,"d":"-5.60"},{"v":-8.2,"d":"-8.20"},null,{"v":9.4,"d":"9.40"},{"$nulls":7},{"v":2.72,"d":"2.720"},{"v":2.72,"d":"2.720"},2.586,0]
[9442,298.19328,"C20H26O2","3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-one",null,5.031354723046153,null,null,"KEGG",null,null,"C15277",{"$nulls":6},"HREDZMAPXFYEQW-LTFPLMDUSA-N","CC(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C",4.53,4.53,{"v":4.020882422590303e-15,"d":"0.00"},{"v":0.04772672107401455,"d":"0.05"},1,1,0,0.003,298.19,1,2,null,-5.4,{"v":-7.4,"d":"-7.40"},{"$nulls":4},{"v":10.3,"d":"10.30"},{"v":19.4,"d":"19.40"},{"$nulls":6},{"v":4.53,"d":"4.530"},{"v":4.53,"d":"4.530"},4.509,0]
[9507,298.28718,"C19H38O2","[FA methyl(18:0)] 3-methyl-octadecanoic acid",null,3.8255254966795627,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020214",{"$nulls":5},"VBVVLSXIGCWRIN-UHFFFAOYSA-N","CCCCCCCCCCCCCCCC(C)CC(=O)O",7.43,7.42,{"v":0,"d":"0.00"},{"v":0.9999003833479142,"d":"1.00"},16,0,0,0.003,298.2871805,1,2,{"$nulls":7},4.998375207,{"$nulls":7},6.813,5.061,4.029,0]
[9549,299.24603,"C17H33NO3","Pentadecanoylglycine",null,4.259005939314385,null,null,"HMDB",{"$nulls":4},"HMDB13300",{"$nulls":5},"CCCCCCCCCCCCCCC(=O)NCC(O)=O",4.71,{"v":4.6,"d":"4.60"},{"v":1.1220184541760727E-10,"d":"0.00"},{"v":0.9999888822706369,"d":"1.00"},15,0,0,0.0067,299.45,2,3,null,-0.95,{"$nulls":5},4.05,15.99,{"$nulls":6},3.242,1.575,1.193,0]
[9574,300.06339,"C16H12O6","[Fv] Rengasin",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12130049",{"$nulls":5},"ZUJPCSCNGYJPAF-UHFFFAOYSA-N",{"$nulls":30},0]
[9632,300.13616,"C18H20O4","alpha,alpha'-Diethyl-3,4,3',4'-stilbenetetraol",null,4.892972317949403,null,null,"KEGG",null,null,"C14739",{"$nulls":6},"BMZDNFTWCWJBFC-BUHFOSPRSA-N","CC\\C(c1ccc(O)c(O)c1)=C(\\CC)c1ccc(O)c(O)c1",4.59,4.59,{"v":2.0047489345090846E-15,"d":"0.00"},{"v":0.7981915199793908,"d":"0.80"},4,2,0,0.013,300.14,4,4,null,-6.3,{"v":-6.3,"d":"-6.30"},{"v":-6.3,"d":"-6.30"},{"v":-6.3,"d":"-6.30"},null,null,{"v":8.9,"d":"8.90"},{"v":9.5,"d":"9.50"},{"v":12.3,"d":"12.30"},{"v":12.9,"d":"12.90"},{"$nulls":4},{"v":4.59,"d":"4.590"},{"v":4.57,"d":"4.570"},4.175,0,null,"3,4,3',4'-Tetrahydroxy-alpha,alpha'-diethylstilbene"]
[9641,300.17254,"C19H24O3","Testolactone",null,5.43632539529256,null,"Xenobiotics Drugs etc","KEGG",null,null,"C02197",{"$nulls":3},"968-93-4",9460,null,"BPEWUONYVDABNZ-DZBHQSCQSA-N","C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2",3.23,3.23,{"v":1.0079432823472328E-14,"d":"0.00"},{"v":1.5848931922099222E-10,"d":"0.00"},0,0,0,{"v":0,"d":"0.000"},300.17,0,2,null,-5,{"v":-7.1,"d":"-7.10"},{"$nulls":4},{"v":18.8,"d":"18.80"},{"$nulls":7},{"v":3.23,"d":"3.230"},{"v":3.23,"d":"3.230"},3.231,0]
[9687,300.24646,"C18H33FO2","[FA (18:1)] 18-fluoro-9Z-octadecenoic acid",null,3.9387822431494426,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090035",{"$nulls":5},"XZCKFYWUUUBKNC-UPHRSURJSA-N","C(CCCCF)CCC/C=C\\CCCCCCCC(=O)O",6.24,6.22,{"v":0,"d":"0.00"},{"v":0.999902697270321,"d":"1.00"},16,0,0,0.003,300.2464585,1,2,{"$nulls":7},4.988167284,{"$nulls":7},{"v":5.61,"d":"5.610"},3.857,2.832,0]
[9748,301.13141,"C17H19NO4","Oxymorphone",null,6.996907230336343,null,"Xenobiotics Drugs etc","KEGG",null,null,"C08019",{"$nulls":3},"76-41-5",null,null,"UQCNKQCJZOAFTQ-ISWURRPUSA-N","CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O",0.78,-2.59,{"v":0.13680688860361986,"d":"0.14"},{"v":0.07361273744667766,"d":"0.07"},0,1,0,0.007,301.13,2,5,null,8.2,{"v":-3.4,"d":"-3.40"},{"v":-5.1,"d":"-5.10"},{"v":-5.4,"d":"-5.40"},{"v":-8.1,"d":"-8.10"},null,{"v":10.1,"d":"10.10"},{"v":13.6,"d":"13.60"},{"v":16.2,"d":"16.20"},{"$nulls":5},{"v":-1.76,"d":"-1.760"},{"v":0.01,"d":"0.010"},0.785,0]
[9773,301.24056,"C20H31NO","Trihexyphenidyl",null,5.473453886379312,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07171",{"$nulls":3},"144-11-6",null,2936,"HWHLPVGTWGOCJO-UHFFFAOYSA-N","OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1",4.23,0.73,{"v":0.6661394245836236,"d":"0.67"},{"v":1.5848680739948967E-5,"d":"0.00"},5,1,0,0.003,301.24,1,2,null,9.3,{"v":-3.3,"d":"-3.30"},{"$nulls":4},{"v":13.8,"d":"13.80"},{"$nulls":7},{"v":0.9,"d":"0.900"},{"v":2.32,"d":"2.320"},3.741,0]
[9811,302.07904,"C16H14O6","[Fv Trihydroxy,methoxy(9:1)] 5,7,3'-Trihydroxy-5'-methoxyflavanone",null,5.904208028371338,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140222",{"$nulls":5},"YNYGAMJOLICYES-AWEZNQCLSA-N","COC1=CC(=CC(=C1)O)C2CC(=O)C3=C(C=C(C=C3O2)O)O",2.68,2.68,{"v":6.384425214104343e-14,"d":"0.00"},{"v":1.497180806652294,"d":"1.50"},2,2,0,{"v":0.01,"d":"0.010"},302.0790382,3,6,null,-4.5113198,-4.589794381,-5.201412069,-6.028662011,-7.028205826,null,7.264111832,9.01478413,10.61429574,15.38817336,{"$nulls":4},{"v":2.67,"d":"2.670"},2.301,0.783,0]
[9839,302.11542,"C17H18O5","Mucronulatol",null,5.279278660259304,null,null,"KEGG",null,null,"C10507",{"$nulls":3},"20878-97-1",null,null,"NUNFZNIXYWTZMW-LLVKDONJSA-N","COc1ccc([C@H]2COc3cc(O)ccc3C2)c(OC)c1O",2.88,2.88,{"v":6.136211458435952e-14,"d":"0.00"},{"v":0.6090258970542696,"d":"0.61"},3,2,0,0.007,302.12,2,5,null,-4.4,{"v":-4.9,"d":"-4.90"},{"v":-5.4,"d":"-5.40"},{"v":-5.4,"d":"-5.40"},{"v":-6,"d":"-6.00"},null,{"v":9.1,"d":"9.10"},{"v":9.7,"d":"9.70"},{"$nulls":6},{"v":2.88,"d":"2.880"},{"v":2.87,"d":"2.870"},2.609,0]
[9880,302.22458,"C20H30O2","[PR] Abietic acid",null,5.514664084436101,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Diterpenoid biosynthesis","map00904+C06087","C06087","LMPR0104050000",null,"CPD-8694","514-10-3",2363,41215,"RSWGJHLUYNHPMX-ONCXSQPRSA-N","CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1",4.95,4.92,{"v":0,"d":"0.00"},{"v":0.9999601908677748,"d":"1.00"},2,0,0,0.003,302.22,1,2,{"$nulls":7},{"v":4.6,"d":"4.60"},{"$nulls":7},{"v":3.99,"d":"3.990"},{"v":2.22,"d":"2.220"},1.477,0,null,"Abietate_Abietic acid",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[9936,303.13716,"C19H17N3O","Evodiamine",null,5.419923903765322,null,null,"KEGG",null,null,"C09187",{"$nulls":3},"518-17-2",null,null,"TXDUTHBFYKGSAH-SFHVURJKSA-N","CN1[C@H]2N(CCc3c2nc2ccccc32)C(=O)c2ccccc12",3.28,2.65,{"v":1.2589127253395837E-5,"d":"0.00"},{"v":0,"d":"0.00"},0,2,0,{"v":0,"d":"0.000"},302.13,0,3,null,4.1,{"v":-1.5,"d":"-1.50"},{"v":-8.8,"d":"-8.80"},{"$nulls":11},{"v":3.27,"d":"3.270"},{"v":3.28,"d":"3.280"},3.284,0]
[9971,304.0583,"C15H12O7","Pentahydroxyflavanone",null,6.638085273630924,null,"Biosynthesis of Secondary Metabolites","KEGG","Flavonoid biosynthesis","map00941+C05911","C05911",{"$nulls":4},7974,3435,"USQXPEWRYWRRJD-LBPRGKRZSA-N","Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1",2.23,2.23,{"v":4.2670179585940645E-14,"d":"0.00"},{"v":1.6835031543966315,"d":"1.68"},1,2,0,0.016,304.06,5,7,null,-4.5,{"v":-5,"d":"-5.00"},{"v":-6.4,"d":"-6.40"},{"v":-6.4,"d":"-6.40"},{"v":-6.6,"d":"-6.60"},null,{"v":7.3,"d":"7.30"},{"v":8.7,"d":"8.70"},{"v":10.5,"d":"10.50"},{"v":11.2,"d":"11.20"},{"v":14.6,"d":"14.60"},{"v":16.1,"d":"16.10"},null,null,{"v":2.22,"d":"2.220"},{"v":1.84,"d":"1.840"},0.126,0,null,"Dihydrotricetin"]
[10032,304.21508,"C18H28N2O2","RU 5135",null,10.642773935030823,null,null,"KEGG",null,null,"C13797",{"$nulls":3},"78774-26-2",null,null,"LLAKESJIQFAQJA-PLCDLCHKSA-N","C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC(N)=N2",1.2,-1.21,{"v":0.9843983377979811,"d":"0.98"},{"v":3.6634648835444622E-9,"d":"0.00"},0,0,0,0.007,304.22,2,4,null,10.8,{"v":-1.4,"d":"-1.40"},{"v":-7.8,"d":"-7.80"},{"$nulls":3},{"v":17.5,"d":"17.50"},{"v":18.3,"d":"18.30"},{"$nulls":6},{"v":-1.21,"d":"-1.210"},{"v":-1.18,"d":"-1.180"},-0.549,0]
[10038,304.24023,"C20H32O2","Taxa-4(20),11(12)-dien-5alpha,13alpha-diol",null,5.695765890432516,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_Lipidmaps","Diterpenoid biosynthesis","map00904+C11897","C11897","LMPR0104390005",null,"TAXA-42011-DIEN-5A13A-DIOL","357436-25-0",29682,41259,"VTDWDDILICLAEK-RDGCENLJSA-N","CC1=C2CC[C@]3(C)CC[C@H](O)C(=C)[C@H]3C[C@H](C[C@@H]1O)C2(C)C",3.31,3.31,{"v":9.938544661540936e-11,"d":"0.00"},{"v":1.1924354044883307E-9,"d":"0.00"},0,0,0,0.007,304.24,2,2,null,-1.1,{"v":-1.7,"d":"-1.70"},{"$nulls":4},{"v":18.1,"d":"18.10"},{"v":18.4,"d":"18.40"},{"$nulls":6},{"v":3.31,"d":"3.310"},{"v":3.31,"d":"3.310"},3.314,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[10103,305.15869,"C12H23N3O6","Ile-Ser-Ser",null,{"v":9.08791391097351,"d":"9.09"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CO)C(N[C@@H](CO)C(O)=O)=O)=O",-6.37,-5.86,{"v":0.139548838245114,"d":"0.14"},{"v":1.0000053528682111,"d":"1.00"},9,0,0,{"v":0.02,"d":"0.020"},305.16,6,7,null,8.21,-2.84,-2.86,{"$nulls":3},3.15,14.35,{"v":14.8,"d":"14.80"},15.25,15.82,{"$nulls":3},-6.37,-6.29,-5.983,0,"ISS"]
[10157,306.14673,"C17H22O5","Pyrethrosin",null,5.535480141442553,null,null,"KEGG",null,null,"C09536",{"$nulls":3},"28272-18-6",null,null,"JJMLQAVFDJXJAL-AWZCNKNJSA-N","CC(=O)O[C@@H]1\\C=C(C)\\CC[C@H]2O[C@]2(C)C[C@@H]2OC(=O)C(=C)[C@@H]12",1.94,1.94,{"v":6.339704181452914e-14,"d":"0.00"},{"v":0,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},306.15,0,3,null,-4.2,{"v":-6.6,"d":"-6.60"},{"v":-7.3,"d":"-7.30"},{"$nulls":11},{"v":1.94,"d":"1.940"},{"v":1.94,"d":"1.940"},1.939,0]
[10170,306.20558,"C16H26N4O2","Ruscopine",null,11.92058129444343,null,null,"KEGG",null,null,"C08510",{"$nulls":3},"3912-65-0",null,null,"JVNVHIPXYJPRRV-UHFFFAOYSA-N","COc1ccc(CCC(CCC\\N=C\\N)\\N=C\\N)cc1OC",1.04,-3.79,{"v":1.970509753713006,"d":"1.97"},{"v":0,"d":"0.00"},10,1,0,0.007,306.21,2,6,null,11.3,{"v":10.6,"d":"10.60"},{"v":-4.6,"d":"-4.60"},{"v":-5.3,"d":"-5.30"},{"v":-9,"d":"-9.00"},{"$nulls":9},{"v":-3.79,"d":"-3.790"},{"v":-3.73,"d":"-3.730"},-2.585,0]
[10212,307.08381,"C10H17N3O6S","Ala-Asp-Cys",null,11.725739223590553,null,"Peptide(tri-)","Peptides","Acidic peptide",{"$nulls":9},"C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(O)=O",-5.9,-5.61,{"v":0.11181576977811687,"d":"0.11"},{"v":2.073578282812892,"d":"2.07"},8,0,0,{"v":0.02,"d":"0.020"},307.08,6,7,null,8.1,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":4,"d":"4.00"},{"v":10.1,"d":"10.10"},{"v":14.7,"d":"14.70"},{"v":15.5,"d":"15.50"},{"$nulls":3},{"v":-7.23,"d":"-7.230"},{"v":-8.68,"d":"-8.680"},-9.235,0,"ADC"]
[10277,308.18886,"C20H24N2O","Tetraphyllicine",null,6.0623760360537435,null,null,"KEGG",null,null,"C12075",{"$nulls":3},"509-38-6",null,null,"VBEQZFNVRMPLSM-AXFUCKNCSA-N","C\\C=C1\\CN2[C@H]3C[C@]45[C@H](O)C3[C@H]1C[C@H]2C4N(C)c1ccccc51",2,-1.4,{"v":0.03828650639493546,"d":"0.04"},{"v":5.011847217534292E-6,"d":"0.00"},0,1,0,0.003,308.19,1,3,null,7.6,{"v":0.4,"d":"0.40"},{"v":-3.1,"d":"-3.10"},{"$nulls":3},{"v":14.3,"d":"14.30"},{"$nulls":7},{"v":-0.07,"d":"-0.070"},{"v":1.6,"d":"1.600"},1.985,0,null,"NSC72114"]
[10302,309.09946,"C10H19N3O6S","Thr-Cys-Ser",null,10.204380932511123,null,"Peptide(tri-)","Peptides","Polar peptide",{"$nulls":9},"C[C@@H](O)[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(O)=O",-7.11,-6.69,{"v":0.03828650388477255,"d":"0.04"},{"v":1.0909149332394465,"d":"1.09"},8,0,0,0.023,309.1,7,7,null,7.6,{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.2,"d":"3.20"},{"v":10,"d":"10.00"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},null,null,{"v":-7.13,"d":"-7.130"},{"v":-6.99,"d":"-6.990"},-6.861,0,"TCS"]
[10337,310.08729,"C18H15N2OCl","Croconazole",null,4.593640387938376,null,"Xenobiotics Drugs etc","KEGG",null,null,"C11096",{"$nulls":3},"77175-51-0",null,null,"WHPAGCJNPTUGGD-UHFFFAOYSA-N","Clc1cccc(COc2ccccc2C(=C)n2ccnc2)c1",4.19,3.61,{"v":2.5055926672983265E-3,"d":"0.00"},{"v":0,"d":"0.00"},5,3,0,{"v":0,"d":"0.000"},310.09,0,2,null,6.4,{"v":-4.9,"d":"-4.90"},{"$nulls":12},{"v":3.72,"d":"3.720"},{"v":4.16,"d":"4.160"},4.193,0]
[10369,310.21441,"C18H30O4","[FA oxo(18:0)] 9-oxo-12,13-epoxy-10-octadecenoic acid",null,4.240734133266419,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01060067",{"$nulls":5},"RCMABBHQYMBYKV-BUHFOSPRSA-N","CCCCCC1C(O1)/C=C/C(=O)CCCCCCCC(=O)O",4.82,4.79,{"v":6.085201864650977e-14,"d":"0.00"},{"v":0.9999590961848265,"d":"1.00"},14,0,0,0.003,310.2144094,1,4,null,-4.223383003,-5.973217745,{"$nulls":4},4.611781582,{"$nulls":7},{"v":3.88,"d":"3.880"},2.104,1.347,0]
[10437,312.02244,"C9H16N2O5Se","gamma-Glutamyl-Se-methylselenocysteine",null,11.637492993956911,"Central","Amino Acid Metabolism","KEGG_HMDB","Selenoamino acid metabolism","map00450+C05695","C05695",null,"HMDB10716",{"$nulls":4},"IEFQLTYCECVOLL-UHFFFAOYSA-N","C[Se]CC(NC(=O)CCC(N)C(O)=O)C(O)=O",-3.97,-4.29,{"v":0.6661394246462181,"d":"0.67"},{"v":1.9999992437128702,"d":"2.00"},8,0,0,0.013,312.02,4,6,null,9.3,{"v":-1.2,"d":"-1.20"},{"$nulls":4},{"v":1.3,"d":"1.30"},{"v":3.3,"d":"3.30"},{"v":14.9,"d":"14.90"},{"$nulls":5},{"v":-6.06,"d":"-6.060"},{"v":-7.42,"d":"-7.420"},-7.716,0,null,"5-L-Glutamyl-Se-methylselenocysteine","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[10476,312.18378,"C19H24N2O2","Praziquantel",null,5.577072056031705,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07367",{"$nulls":3},"55268-74-1",null,2059,"FSVJFNAIGNNGKK-UHFFFAOYSA-N","O=C(C1CCCCC1)N1CC2N(CCc3ccccc23)C(=O)C1",2.3,2.3,{"v":6.309889668586887e-10,"d":"0.00"},{"v":3.9810717053764966E-11,"d":"0.00"},1,1,0,{"v":0,"d":"0.000"},312.18,0,2,null,-0.2,{"v":-4.5,"d":"-4.50"},{"$nulls":4},{"v":19.4,"d":"19.40"},{"$nulls":7},{"v":2.3,"d":"2.300"},{"v":2.3,"d":"2.300"},2.302,0]
[10501,312.23006,"C18H32O4","[FA hydroxy(18:2)] (+/-)-9,10-dihydroxy-12Z,15Z-octadecadienoic acid",null,4.523985528137125,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Octadecanoids",null,null,"LMFA02000045","HMDB10221",{"$nulls":4},"QRHSEDZBZMZPOA-ZJSQCTGTSA-N","CCC=CCC=CCC(O)C(O)CCCCCCCC(O)=O",3.96,3.93,{"v":1.2619146889595922E-12,"d":"0.00"},{"v":0.9999732811503879,"d":"1.00"},14,0,0,{"v":0.01,"d":"0.010"},312.23,3,4,null,-3.2,-3.2,{"$nulls":4},4.6,13.9,15.3,{"$nulls":5},{"v":3.02,"d":"3.020"},{"v":1.25,"d":"1.250"},0.488,0]
[10558,313.12904,"C11H24NO7P","[PC (3:0)] 2-propionyl-sn-glycero-3-phosphocholine",null,8.139729761662265,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01050087",{"$nulls":5},"UQKHQGLDMCRPFS-UHFFFAOYSA-N","CCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C",-4.59,-2.91,{"v":1.0000000000010383,"d":"1.00"},{"v":1.000002563131683,"d":"1.00"},11,0,1,0.003,313.1290386,1,4,1,-2.983758034,-7.048718011,{"$nulls":4},1.85506176,14.57925842,{"$nulls":6},-2.898,-2.898,-2.898,0]
[10568,313.16779,"C19H23NO3","Ethylmorphine",null,7.004057436546075,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07537",{"$nulls":3},"76-58-4",null,null,"OGDVEMNWJVYAJL-LEPYJNQMSA-N","CCOc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C",1.7,-1.8,{"v":0.6131368201536558,"d":"0.61"},{"v":1.5848680739948967E-5,"d":"0.00"},2,1,0,0.003,313.17,1,4,null,9.2,{"v":-3.3,"d":"-3.30"},{"v":-5,"d":"-5.00"},{"v":-5.7,"d":"-5.70"},null,null,{"v":13.8,"d":"13.80"},{"$nulls":7},{"v":-1.59,"d":"-1.590"},{"v":-0.09,"d":"-0.090"},1.293,0]
[10633,314.11542,"C18H18O5","[Fv] Naringenin trimethyl ether",null,5.053154537087471,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140596",{"$nulls":3},620839,null,"MQFSCAHSIUPLSB-UHFFFAOYSA-N","COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC)OC",2.62,2.62,{"v":8.329562738993702E-14,"d":"0.00"},{"v":5.44447133361994e-06,"d":"0.00"},4,2,0,{"v":0,"d":"0.000"},314.1154237,0,5,null,-4.277986905,-4.715550714,-5.08084781,-5.521623974,-7.99427295,null,14.26404192,{"$nulls":7},2.623,2.623,2.623,0]
[10642,314.15902,"C13H22N4O5","Ala-Ala-Gly-Pro",null,9.565341367445667,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](C)C(NCC(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-6.99,-5.81,{"v":0.11181576977826371,"d":"0.11"},{"v":0.9999999805694081,"d":"1.00"},6,0,0,0.013,314.16,4,6,null,8.1,{"v":-3.9,"d":"-3.90"},{"v":-4.7,"d":"-4.70"},{"v":-6,"d":"-6.00"},null,null,{"v":3.5,"d":"3.50"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"$nulls":5},{"v":-6.93,"d":"-6.930"},{"v":-6.63,"d":"-6.630"},-6.059,0,"AAGP"]
[10700,315.14304,"C13H21N3O6","nva-FMDP",null,5.4476496667939145,null,null,"Metacyc",{"$nulls":5},"CPD0-1909",{"$nulls":3},"UIRYEXFXYYEJGD-MUNZNRDXSA-N","CCCC(N)C(=O)OC(=O)C(N)CNC(=O)C=CC(=O)OC",-0.62,-6.44,{"v":0.026494659883342,"d":"0.03"},{"v":3.9810701206424075E-7,"d":"0.00"},11,0,0,{"v":0.01,"d":"0.010"},315.14,3,6,null,7.4,{"v":6.3,"d":"6.30"},{"v":0.5,"d":"0.50"},{"v":-7.7,"d":"-7.70"},{"v":-9.7,"d":"-9.70"},null,{"v":15.4,"d":"15.40"},{"$nulls":7},{"v":-3.6,"d":"-3.600"},{"v":-1.16,"d":"-1.160"},-0.841,0]
[10738,316.05831,"C16H12O7","[Fv Trihydroxy,methyl(9:1)] 5,2',3'-Trihydroxy-6,7-methylenedioxyflavanone",null,5.827576844399126,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140603",{"$nulls":5},"KGKAAUBCGDPTDT-UHFFFAOYSA-N","C1C(OC2=CC3=C(C(=C2C1=O)O)OCO3)C4=C(C(=CC=C4)O)O",2.46,2.46,{"v":2.504784755328908E-13,"d":"0.00"},{"v":0.6765224137320172,"d":"0.68"},1,2,0,0.009,316.0583027,3,7,null,-3.671659837,{"v":-4.555244937,"d":"-4.56"},{"v":-5.121132231,"d":"-5.12"},{"v":-5.799356936,"d":"-5.80"},{"v":-6.301856917,"d":"-6.30"},null,{"v":8.941041113,"d":"8.94"},{"v":9.78003559,"d":"9.78"},{"v":12.51190757,"d":"12.51"},{"v":15.14146252,"d":"15.14"},{"$nulls":4},2.458,2.446,2.094,0]
[10767,316.09469,"C17H16O6","[Fv hydroxy,dimethoxy(9:1)] (S)-2,5-Dihydroxy-6,7-dimethoxyflavanone",null,5.286352539026902,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140692",{"$nulls":5},"GDGDGXJBOLVFBL-KRWDZBQOSA-N","COC1=C(C(=C2C(=O)CC(OC2=C1)(C3=CC=CC=C3)O)O)OC",2.94,2.94,{"v":2.8912991240438945E-13,"d":"0.00"},{"v":0.15357436795492319,"d":"0.15"},3,2,0,0.006,316.0946882,2,6,null,-3.658293463,{"v":-4.503144257,"d":"-4.50"},{"v":-4.578211564,"d":"-4.58"},{"v":-5.044840529,"d":"-5.04"},{"v":-5.573896938,"d":"-5.57"},null,{"v":9.777115903,"d":"9.78"},{"v":10.97802653,"d":"10.98"},{"v":13.80736884,"d":"13.81"},{"$nulls":5},2.937,2.935,{"v":2.87,"d":"2.870"},0]
[10832,316.21106,"C14H28N4O4","Ile-Gly-Lys",null,{"v":9.499779309122623,"d":"9.50"},null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(NCC(N[C@@H](CCCCN)C(O)=O)=O)=O",-4.13,-7.08,{"v":1.0787284744081094,"d":"1.08"},{"v":0.9999979404122398,"d":"1.00"},11,0,0,0.016,316.21,5,6,null,10.21,{"v":8.2,"d":"8.20"},-3.82,-4.91,null,null,3.46,15.14,{"v":16,"d":"16.00"},{"$nulls":5},-6.59,-4.92,-4.135,0,"IGK"]
[10863,316.26136,"C18H36O4","[FA hydroxy(18:0)] 12,13-dihydroxy-octadecanoic acid",null,4.218542151523309,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050094",{"$nulls":5},"PEUSBAXOWSDDBR-UHFFFAOYSA-N","CCCCCC(C(CCCCCCCCCCC(=O)O)O)O",4.68,4.67,{"v":1.4355250708232398E-12,"d":"0.00"},{"v":0.999923226886331,"d":"1.00"},16,0,0,0.009,316.2613596,3,4,null,-3.144019171,-3.144019257,{"$nulls":4},4.952019655,13.90971712,15.34790227,{"$nulls":5},4.028,2.269,{"v":1.27,"d":"1.270"},0]
[10899,317.16271,"C18H23NO4","Lycorenine",null,6.132732456279914,null,null,"KEGG",null,null,"C08530",{"$nulls":3},"477-19-0",null,null,"VHYYSQODIQWPDO-PILAGYSTSA-N","COc1cc2[C@@H](O)O[C@@H]3CC=C4CCN(C)[C@H]4[C@@H]3c2cc1OC",1.42,-2.06,{"v":0.1663375308166473,"d":"0.17"},{"v":0.002505592667285737,"d":"0.00"},2,1,0,0.003,317.16,1,5,null,8.3,{"v":-4.3,"d":"-4.30"},{"v":-4.6,"d":"-4.60"},{"v":-5.1,"d":"-5.10"},{"v":-5.7,"d":"-5.70"},null,{"v":11.6,"d":"11.60"},{"$nulls":7},{"v":-1.27,"d":"-1.270"},{"v":0.51,"d":"0.510"},1.348,0]
[10963,318.15393,"C12H22N4O6","Lys-Asp-Gly",null,16.185683730122232,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"NCCCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(O)=O",-9.07,-9.28,{"v":1.0524648266753491,"d":"1.05"},{"v":1.9999933032286619,"d":"2.00"},11,0,0,0.019,318.15,6,8,null,10.2,{"v":8.1,"d":"8.10"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.9,"d":"3.90"},{"v":14.7,"d":"14.70"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-9.07,"d":"-9.070"},{"v":-9.13,"d":"-9.130"},-9.971,0,"KDG"]
[10966,318.15393,"C12H22N4O6","Ala-Ala-Ala-Ser",null,10.042476700990822,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](C)C(N[C@@H](C)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.83,-6.61,{"v":0.11181576977941561,"d":"0.11"},{"v":1.0000049153409143,"d":"1.00"},8,0,0,0.019,318.15,6,7,null,8.1,{"v":-2.9,"d":"-2.90"},{"v":-4.4,"d":"-4.40"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-7.78,"d":"-7.780"},{"v":-7.4,"d":"-7.400"},-6.811,0,"AAAS"]
[11031,318.25588,"C21H34O2","3beta-Hydroxy-5beta-pregnane-20-one",null,5.1809974041711095,null,"Lipids: Sterol lipids","KEGG_Metacyc_Lipidmaps_HMDB","Steroids",null,"C11825","LMST02030137","HMDB01471","CPD-5961",null,1721,null,"AURFZBICLPNKBZ-GRWISUQFSA-N","CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",3.99,3.99,{"v":3.9810756864481857E-11,"d":"0.00"},{"v":5.409979504298478e-10,"d":"0.00"},1,0,0,0.003,318.26,1,2,null,-1.4,{"v":-7.4,"d":"-7.40"},{"$nulls":4},{"v":18.3,"d":"18.30"},{"v":19.4,"d":"19.40"},{"$nulls":6},{"v":3.99,"d":"3.990"},{"v":3.99,"d":"3.990"},3.987,0]
[11083,320.05322,"C15H12O8","2,3-dihydroquercetagetin",null,7.151040425617558,null,null,"Metacyc",{"$nulls":5},"CPD-4801",{"$nulls":3},"ZNBDQMJXQLCTLQ-UHFFFAOYSA-N","OC1C(OC2=CC(O)=C(O)C(O)=C2C1=O)C1=CC=C(O)C(O)=C1",1.34,1.51,{"v":1.2359162858518595E-13,"d":"0.00"},{"v":1.406555390519804,"d":"1.41"},1,2,0,0.019,320.05,6,8,null,-4,{"v":-4.9,"d":"-4.90"},{"v":-5,"d":"-5.00"},{"v":-6.3,"d":"-6.30"},{"v":-6.3,"d":"-6.30"},null,{"v":7.3,"d":"7.30"},{"v":9.2,"d":"9.20"},{"v":10.4,"d":"10.40"},{"v":12.1,"d":"12.10"},{"v":12.8,"d":"12.80"},{"v":13.8,"d":"13.80"},null,null,{"v":1.51,"d":"1.510"},{"v":1.18,"d":"1.180"},-0.251,0]
[11096,320.12197,"C12H20N2O8","3-Epihydroxy-2'-deoxymugineic acid",null,18.872332569716722,null,null,"KEGG_Metacyc",null,null,"C15502",null,null,"CPD-7291",{"$nulls":3},"UQYFTKWTXJZWBK-JBDRJPRFSA-N","O[C@@H](CCN[C@@H](CCN1C[C@H](O)[C@H]1C(O)=O)C(O)=O)C(O)=O",-6.51,-6.58,{"v":0.9524727653953071,"d":"0.95"},{"v":3.0000081893444746,"d":"3.00"},10,0,0,0.019,320.12,6,10,null,10.3,{"v":5.3,"d":"5.30"},{"v":-3.2,"d":"-3.20"},{"v":-3.8,"d":"-3.80"},null,null,{"v":1.1,"d":"1.10"},{"v":2.8,"d":"2.80"},{"v":3.5,"d":"3.50"},{"v":14,"d":"14.00"},{"v":14.7,"d":"14.70"},{"$nulls":3},{"v":-8.66,"d":"-8.660"},{"v":-11.58,"d":"-11.580"},{"v":-12.14,"d":"-12.140"},0]
[11141,320.23514,"C20H32O3","12-HETE",null,4.211206673124635,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Eicosanoids",null,null,"LMFA03060063","HMDB06111",{"$nulls":4},"ZNHVWPKMFKADKW-FYMOKONMSA-N","CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O",5.36,5.34,{"v":2.5118864314464865E-11,"d":"0.00"},{"v":0.9999205754808622,"d":"1.00"},14,0,0,0.006,320.24,2,3,null,-1.6,{"$nulls":5},4.9,17.7,{"$nulls":6},{"v":4.65,"d":"4.650"},{"v":2.88,"d":"2.880"},1.928,0]
[11203,321.13584,"C12H23N3O5S","Leu-Cys-Ser",null,8.112983135207083,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(O)=O",-5.32,-4.75,{"v":0.1118157697793758,"d":"0.11"},{"v":1.0909098803553314,"d":"1.09"},9,0,0,0.019,321.14,6,6,null,8.1,{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":10,"d":"10.00"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-5.31,"d":"-5.310"},{"v":-5.24,"d":"-5.240"},{"v":-5,"d":"-5.000"},0,"LCS"]
[11228,322.08412,"C19H14O5","Decarboxytetracenomycin F1",null,5.391223899378908,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of type II polyketide products","map01057+C12374","C12374",{"$nulls":6},"QZJGAJSUXRIADY-UHFFFAOYSA-N","CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C=C(C=C4C3)O)O)O",5.14,5.14,{"v":6.399611085533807e-14,"d":"0.00"},{"v":1.4030811590683112,"d":"1.40"},0,3,0,0.012,322.0841236,4,5,null,-4.478132907,-4.532294317,-5.898319332,-6.987930575,-7.766637738,null,7.605660771,9.298948521,9.967202172,10.99107205,15.31075057,{"$nulls":3},5.136,4.929,{"v":3.61,"d":"3.610"},0]
[11262,322.18524,"C12H26N4O6","Neamine",null,26.339179861528425,null,null,"KEGG",null,null,"C01441",{"$nulls":3},"3947-65-7",7489,1488,"SYJXFKPQNSDJLI-HKEUSBCWSA-N","NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O",-5.29,-17.38,{"v":1.3956190415161578,"d":"1.40"},{"v":2.7047260666393215E-4,"d":"0.00"},3,0,0,0.025,322.19,8,10,null,9.7,{"v":8.8,"d":"8.80"},{"v":8.2,"d":"8.20"},{"v":7.6,"d":"7.60"},{"v":-3.4,"d":"-3.40"},null,{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14.2,"d":"14.20"},{"v":14.8,"d":"14.80"},{"$nulls":4},{"v":-15.8,"d":"-15.800"},{"v":-10.13,"d":"-10.130"},-6.265,0,null,"Neomycin A",{"$nulls":6},"hsa"]
[11295,323.11576,"C19H17NO4","6,7,12b,13e-Tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'- g]quinolizine",null,5.501623391699468,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Alkaloid biosynthesis I","map00950+C05175","C05175",null,null,"S-STYLOPINE","84-39-9",2153,null,"UXYJCYXWJGAKQY-HNNXBMFYSA-N","C1Oc2cc3CCN4Cc5c6OCOc6ccc5C[C@H]4c3cc2O1",3.03,1.1,{"v":2.5112556327594059E-4,"d":"0.00"},{"v":0,"d":"0.00"},0,2,0,{"v":0,"d":"0.000"},323.12,0,5,null,5.4,{"v":-5,"d":"-5.00"},{"v":-5.5,"d":"-5.50"},{"v":-6,"d":"-6.00"},{"v":-6.5,"d":"-6.50"},{"$nulls":9},{"v":2.76,"d":"2.760"},{"v":3.02,"d":"3.020"},3.025,0,null,"6,7,12b,13e-Tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizine_(S)-Stylopine_Stylopine",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[11360,324.13616,"C20H20O4","[Fv] Bavachin",null,5.1139370346952875,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140039",{"$nulls":3},565515,null,"OAUREGNZECGNQS-UHFFFAOYSA-N","CC(=CCC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC=C(C=C3)O)O)C",4.22,4.22,{"v":1.2682816619484327E-14,"d":"0.00"},{"v":1.231390237730511,"d":"1.23"},3,2,0,0.006,324.1361591,2,4,null,-4.940320832,-5.959423142,-7.031713771,-7.724326716,null,null,7.302904734,9.474621227,15.47589377,{"$nulls":5},4.211,3.867,{"v":2.52,"d":"2.520"},0]
[11387,324.26645,"C20H36O3","[FA hydroxy(20:2)] 11S-hydroxy-12E,14Z-eicosadienoic acid",null,3.9963717755627552,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03000009",{"$nulls":5},"HDMIRVFIVOGVIC-HVLYWLSYSA-N","CCCCC/C=C\\C=C\\[C@H](CCCCCCCCCC(=O)O)O",6.08,6.07,{"v":2.654785084671684e-11,"d":"0.00"},{"v":0.9999104690621149,"d":"1.00"},16,0,0,0.006,324.266445,2,3,null,-1.575970631,{"$nulls":5},4.952019784,17.79567786,{"$nulls":6},5.424,3.665,2.666,0]
[11427,325.26343,"C20H23D7O3","[FA oxo(20:4)] 5-oxo-6E,8Z,11Z,14Z-eicosatetraenoic acid-d7",null,4.114636583141348,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03060083",{"$nulls":5},"MEASLHGILYBXFO-BWRCDNCFSA-N","CCCCCC=CCC=CCC=CC=CC(=O)CCCC(=O)O",5.77,5.72,{"v":2.5781452891660944E-14,"d":"0.00"},{"v":0.9999733196857999,"d":"1.00"},14,0,0,0.003,318.2194948,1,3,null,-4.588692612,{"$nulls":5},4.426202527,{"$nulls":7},{"v":4.66,"d":"4.660"},{"v":2.9,"d":"2.900"},2.276,0]
[11487,326.22458,"C22H30O2","12alpha-Methylpregna-4,9(11)-diene-3,20-dione",null,5.069435448039371,null,null,"KEGG",null,null,"C15190",{"$nulls":6},"JPIUWRVPCMVEFM-JCLYDMDCSA-N","C[C@H]1C=C2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]2CC[C@H](C(C)=O)[C@@]12C",4.03,4.03,{"v":1.003981071705525E-14,"d":"0.00"},{"v":3.560384829706029e-10,"d":"0.00"},1,0,0,{"v":0,"d":"0.000"},326.22,0,2,null,-5,{"v":-7.4,"d":"-7.40"},{"$nulls":4},{"v":18.5,"d":"18.50"},{"v":19.4,"d":"19.40"},{"$nulls":6},{"v":4.03,"d":"4.030"},{"v":4.03,"d":"4.030"},{"v":4.03,"d":"4.030"},0]
[11494,326.27281,"C20H26D6O3","[FA hydroxy(20:4)] 20-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid-d6",null,4.1738200401018695,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03060082",{"$nulls":5},"NNDIXBJHNLFJJP-KVJJYFOZSA-N","C(CCC=CCC=CCC=CCC=CCCCC(=O)O)CCO",5.15,5.13,{"v":1.017976498998105E-11,"d":"0.00"},{"v":0.9999339840302034,"d":"1.00"},15,0,0,0.006,320.2351449,2,3,null,-1.992262248,{"$nulls":5},4.819771907,16.84393649,{"$nulls":6},4.389,2.615,1.709,0]
[11559,328.09469,"C18H16O6","[Fv] Milletenone",null,5.195539254538093,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120401",{"$nulls":5},"MFEZQKKSZCXUBX-ZROIWOOFSA-N","COC1=CC(=C(C=C1)C(=O)/C=C(/C2=CC3=C(C=C2)OCO3)\\O)OC",2.44,2.44,{"v":6.918592543838913e-14,"d":"0.00"},{"v":0.9546148057577085,"d":"0.95"},5,2,0,0.003,328.0946882,1,6,null,-4.346316339,-4.808779828,-5.223171472,-5.788394095,-6.001842568,null,7.677086033,19.46941144,{"$nulls":6},2.442,2.261,1.115,0]
[11608,328.22497,"C18H32O5","[FA trihydroxy(18:2)] 9,12,13-trihydroxy-10,15-octadecadienoic acid",null,4.789852730978501,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01050331",{"$nulls":5},"MKYUCBXUUSZMQB-NMABCHCUSA-N","CC/C=C/CC(C(/C=C/C(CCCCCCCC(=O)O)O)O)O",2.89,2.86,{"v":2.543253842983445e-12,"d":"0.00"},{"v":0.9999793835428722,"d":"1.00"},14,0,0,0.012,328.2249741,4,5,null,-2.847194091,-3.195757133,-3.314787942,{"$nulls":3},4.676745183,13.61089337,14.71655753,15.3276615,{"$nulls":4},2.002,0.224,-0.579,0]
[11626,328.28536,"C20H24D8O3","[FA (20:3)] 8,9-epoxy-5Z,11Z,14Z-eicosatrienoic acid-(d8)",null,4.129506536253559,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03050021",{"$nulls":5},"DBWQSCSXHFNTMO-CWIIEWQYSA-N","CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)O",5.65,{"v":5.6,"d":"5.60"},{"v":6.20738176373428e-14,"d":"0.00"},{"v":0.999971112304671,"d":"1.00"},14,0,0,0.003,320.2351449,1,3,null,-4.207091544,{"$nulls":5},4.460725441,{"$nulls":7},4.573,2.809,{"v":2.16,"d":"2.160"},0]
[11667,329.22022,"C17H31NO5","6-Keto-decanoylcarnitine",null,5.702126031135698,null,null,"HMDB",{"$nulls":4},"HMDB13202",{"$nulls":5},"CCCCC(=O)CCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C",-1.81,-1.68,{"v":1.0000000000000002,"d":"1.00"},{"v":0.9999818033225389,"d":"1.00"},14,0,0,{"v":0,"d":"0.0000"},329.43,0,4,1,-6.88,-7.53,{"$nulls":4},4.26,{"$nulls":7},-1.294,-1.277,-1.277,0]
[11693,330.07395,"C17H14O7","aflatoxin G2",null,5.911185398107294,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","aflatoxins B2 and G2 biosynthesis __ superpathway of aflatoxin biosynthesis",null,"C16754",null,null,"CPD-10179",{"$nulls":3},"WPCVRWVBBXIRMA-WNWIJWBNSA-N","COC1=CC2=C(C3CCOC3O2)C2=C1C1=C(C(=O)OCC1)C(=O)O2",1.06,1.36,{"v":9.854466401454562e-14,"d":"0.00"},{"v":0,"d":"0.00"},1,2,0,{"v":0,"d":"0.000"},330.07,0,5,null,-4.1,{"v":-4.8,"d":"-4.80"},{"v":-5.5,"d":"-5.50"},{"v":-7,"d":"-7.00"},{"v":-9.2,"d":"-9.20"},{"$nulls":9},{"v":1.36,"d":"1.360"},{"v":1.36,"d":"1.360"},1.356,0]
[11758,330.21949,"C21H30O3","20-Hydroxy-3-oxopregn-4-en-21-al",null,5.306246940942957,null,null,"KEGG_Metacyc",null,null,"C04108",null,null,"20-HYDROXY-3-OXOPREGN-4-EN-21-AL",null,1290,null,"HIXLXYQKUSOMDM-FYGMKCHKSA-N","C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(O)C=O",3.06,3.06,{"v":3.3210181680566386E-13,"d":"0.00"},{"v":5.0116291035005339E-5,"d":"0.00"},2,0,0,0.003,330.22,1,3,null,-3.5,{"v":-4.8,"d":"-4.80"},{"v":-7.6,"d":"-7.60"},{"$nulls":3},{"v":13.3,"d":"13.30"},{"v":19.1,"d":"19.10"},{"$nulls":6},{"v":3.06,"d":"3.060"},{"v":3.06,"d":"3.060"},3.056,0]
[11792,330.25588,"C22H34O2","[ST (2:0)] (5Z,7E)-(1S,3R)-23,24-dinor-9,10-seco-5,7,10(19)-cholatriene-1,3-diol",null,5.212632722177761,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020009",{"$nulls":5},"FTIWWARZYHBTPV-DQXASFFISA-N","CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C",3.76,3.76,{"v":2.69039727022479e-12,"d":"0.00"},{"v":4.5612621549352154E-6,"d":"0.00"},2,0,0,0.006,330.2558803,2,2,null,-2.759661472,-3.021709295,{"$nulls":4},14.39287361,15.28874776,{"$nulls":6},3.757,3.757,3.757,0]
[11825,331.17434,"C14H25N3O6","Val-Val-Asp",null,9.053138310589803,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O",-4.16,-3.9,{"v":0.13680688860352605,"d":"0.14"},{"v":1.999873912464296,"d":"2.00"},9,0,0,0.015,331.17,5,7,null,8.2,{"v":-3.5,"d":"-3.50"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":5.1,"d":"5.10"},{"v":14.8,"d":"14.80"},{"v":15.7,"d":"15.70"},{"$nulls":4},{"v":-5.03,"d":"-5.030"},{"v":-6.7,"d":"-6.700"},-7.475,0,"VVD"]
[11888,332.15835,"C14H24N2O7","Spectinomycin",null,10.799082167398183,null,"Xenobiotics Drugs etc","KEGG",null,null,"C02078",{"$nulls":3},"1695-77-8",null,2476,"UNFWWIHTNXNPBV-WXKVUWSESA-N","CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O",-2.39,-7.66,{"v":0.7231334349003966,"d":"0.72"},{"v":0.715311126707719,"d":"0.72"},2,0,0,0.015,332.16,5,9,null,9.4,{"v":6.9,"d":"6.90"},{"v":-3.3,"d":"-3.30"},{"v":-3.5,"d":"-3.50"},{"v":-4.3,"d":"-4.30"},null,{"v":8.6,"d":"8.60"},{"v":13.3,"d":"13.30"},{"v":14.1,"d":"14.10"},{"v":15.5,"d":"15.50"},{"$nulls":4},{"v":-5.97,"d":"-5.970"},{"v":-3.44,"d":"-3.440"},-2.386,0]
[11932,332.19876,"C20H28O4","Carnosicacid",null,5.6850954401112705,null,null,"HMDB",{"$nulls":4},"HMDB02358",{"$nulls":4},"QRYRORQUOLYVBU-VBKZILBWSA-N","CC(C)C1=CC2=C(C(O)=C1O)[C@]1(CCCC(C)(C)C1CC2)C(O)=O",5.14,5.08,{"v":1.3981071705534958E-15,"d":"0.00"},{"v":1.200803148441679,"d":"1.20"},2,1,0,0.009,332.2,3,4,null,-6,{"v":-6.4,"d":"-6.40"},{"$nulls":4},{"v":4.3,"d":"4.30"},{"v":9.6,"d":"9.60"},{"v":13.2,"d":"13.20"},{"$nulls":5},{"v":3.91,"d":"3.910"},{"v":2.17,"d":"2.170"},1.533,0]
[11957,332.27153,"C22H36O2","[FA (22:4)] 7Z,10Z,13Z,16Z-docosatetraenoic acid",null,3.8225750022610594,"Central","Lipids: Fatty Acyls","KEGG_Lipidmaps","Fatty Acids and Conjugates","map01040+C16527","C16527","LMFA01030178",null,null,"28874-58-0",53487,null,"TWSWSIQAPQLDBP-DOFZRALJSA-N","CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O",7.48,7.46,{"v":0,"d":"0.00"},{"v":0.9999097902956138,"d":"1.00"},16,0,0,0.003,332.2715304,1,2,{"$nulls":7},4.955292439,{"$nulls":7},6.823,5.064,4.063,0,null,"7,10,13,16-Docosatetraenoic acid_(7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoic acid_Adrenic acid","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[12012,334.09066,"C17H19N2OClS","Chlorpromazine N-oxide",null,5.776877854347972,null,null,"KEGG",null,null,"C10966",{"$nulls":3},"1672-76-0",3648,645,"LFDFWIIFGRXCFR-UHFFFAOYSA-N","C[N+](C)([O-])CCCN1c2ccccc2Sc2ccc(Cl)cc12",3.41,3.34,{"v":1.0000125890957101,"d":"1.00"},{"v":1,"d":"1.00"},4,2,0,{"v":0,"d":"0.000"},334.09,0,2,1,4.1,{"v":-4.1,"d":"-4.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"$nulls":8},{"v":3.41,"d":"3.410"},{"v":3.41,"d":"3.410"},3.411,0]
[12023,334.13109,"C12H22N4O5S","Cys-Val-Gly-Gly",null,8.577144945697476,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](C(C)C)C(NCC(NCC(O)=O)=O)=O)=O",-6.76,-5.87,{"v":0.05935094310284701,"d":"0.06"},{"v":1.09091097071543,"d":"1.09"},9,0,0,0.018,334.13,6,6,null,7.8,{"v":-4.1,"d":"-4.10"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":10,"d":"10.00"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-6.86,"d":"-6.860"},{"v":-6.37,"d":"-6.370"},-5.987,0,"CVGG"]
[12088,334.28718,"C22H38O2","[FA (22:3)] 7,10,13-docosatrienoic acid",null,3.753111118239091,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030161",{"$nulls":5},"OEPMAZVWYGAFLM-WYTUUNCASA-N","CCCCCCCC/C=C/C/C=C/C/C=C/CCCCCC(=O)O",7.84,7.82,{"v":0,"d":"0.00"},{"v":0.9999097902956138,"d":"1.00"},17,0,0,0.003,334.2871805,1,2,{"$nulls":7},4.955292439,{"$nulls":7},7.185,5.426,4.424,0]
[12133,336.07225,"C11H17N2O8P","NMNH",null,11.117075418917777,null,null,"Metacyc",{"$nulls":5},"NMNH",{"$nulls":4},"NC(=O)C1=CN(C=CC1)C1OC(COP(O)(O)=O)C(O)C1O",-4.57,-4.46,{"v":1.000620993281864E-5,"d":"0.00"},{"v":1.998269874269401,"d":"2.00"},5,0,1,0.015,336.07,5,8,null,4,{"v":0.8,"d":"0.80"},{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-6.4,"d":"-6.40"},null,{"v":1.4,"d":"1.40"},{"v":6.3,"d":"6.30"},{"v":12.6,"d":"12.60"},{"v":14,"d":"14.00"},{"v":16.2,"d":"16.20"},{"$nulls":3},{"v":-4.65,"d":"-4.650"},{"v":-5.74,"d":"-5.740"},-6.814,0,{"$nulls":11},"Ecocyc"]
[12155,336.13616,"C21H20O4","[Fv Methoxy(3:1/9:1)] 5-Methoxy-5''-[2'',3'':7,8]-isopropenyldihydrofuranoflavanone",null,4.871513420413754,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140163",{"$nulls":5},"ILWIXDUFMCFWAS-UHFFFAOYSA-N","CC(=C)C1CC2=C3C(=C(C=C2O1)OC)C(=O)CC(O3)C4=CC=CC=C4",3.85,3.85,{"v":5.1393397896425526E-14,"d":"0.00"},{"v":7.5479760235870213E-6,"d":"0.00"},3,2,0,{"v":0,"d":"0.000"},336.1361591,0,4,null,-4.440350886,-4.940403497,-5.43962107,-7.996040333,null,null,14.12216621,{"$nulls":7},3.855,3.855,3.855,0]
[12192,336.23006,"C20H32O4","[FA hydroxy(20:4)] 5S,15S-dihydroxy-6E,8Z,11Z,13E-eicosatetraenoic acid",null,4.47244047901866,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Eicosanoids",null,null,"LMFA03060010","HMDB10216",{"$nulls":4},"UXGXCGPWGSUMNI-BVHTXILBSA-N","CCCCC[C@H](O)C=CC=CCC=C\\C=C\\[C@@H](O)CCCC(O)=O",4.13,4.09,{"v":6.270797747799844e-11,"d":"0.00"},{"v":0.9999601937115934,"d":"1.00"},14,0,0,0.009,336.23,3,4,null,-1.3,-1.9,{"$nulls":4},4.6,17.8,17.9,{"$nulls":5},{"v":3.16,"d":"3.160"},{"v":1.39,"d":"1.390"},0.649,0]
[12222,336.30283,"C22H40O2","[FA (22:2)] 5,13-docosadienoic acid",null,3.6923542069638886,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030131",{"$nulls":5},"HVHVBKMJDJLCEQ-RKHHRFTBSA-N","CCCCCCCC/C=C/CCCCCC/C=C/CCCC(=O)O",{"v":8.2,"d":"8.20"},8.18,{"v":0,"d":"0.00"},{"v":0.9999231502175739,"d":"1.00"},18,0,0,0.003,336.3028305,1,2,{"$nulls":7},4.885676019,{"$nulls":7},7.492,5.725,4.771,0]
[12287,338.07904,"C19H14O6","Rabelomycin",null,6.0042605972467715,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of type II polyketide products","map01057+C12402","C12402",{"$nulls":3},"28399-50-0",null,null,"JJOLHRYZQSDLSA-LJQANCHMSA-N","C[C@]1(O)CC(=O)c2c(C1)cc(O)c1C(=O)c3c(O)cccc3C(=O)c21",2.97,2.97,{"v":1.2788181234002076E-12,"d":"0.00"},{"v":1.3949660663949905,"d":"1.39"},0,2,0,0.009,338.08,3,6,null,-2.9,{"v":-4.8,"d":"-4.80"},{"v":-5.4,"d":"-5.40"},{"v":-7.3,"d":"-7.30"},{"v":-7.9,"d":"-7.90"},null,{"v":7.7,"d":"7.70"},{"v":9.1,"d":"9.10"},{"v":14.5,"d":"14.50"},{"v":14.9,"d":"14.90"},{"$nulls":4},{"v":2.97,"d":"2.970"},{"v":2.8,"d":"2.800"},1.469,0]
[12317,338.13656,"C17H22O7","1-Peroxyferolide",null,5.66155274270113,null,null,"KEGG",null,null,"C09526",{"$nulls":3},"61228-73-7",null,null,"IHYLMNWQQGXGJT-TYVJZBCKSA-N","CC(=O)O[C@@H]1CC(=C)[C@@H](CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)OO",1.44,1.44,{"v":1.3443605860978733E-13,"d":"0.00"},{"v":0.001991289170728323,"d":"0.00"},3,0,0,0.003,338.14,1,5,null,-4.2,{"v":-4.2,"d":"-4.20"},{"v":-5.1,"d":"-5.10"},{"v":-6.6,"d":"-6.60"},{"v":-7.3,"d":"-7.30"},null,{"v":11.7,"d":"11.70"},{"$nulls":7},{"v":1.44,"d":"1.440"},{"v":1.44,"d":"1.440"},1.443,0]
[12354,338.24571,"C20H34O4","[FA hydroxy(20:3)] 11,12-dihydroxy-5Z,8Z,14Z-eicosatrienoic acid",null,4.324825057332872,null,"Lipids: Fatty Acyls","KEGG_Lipidmaps_HMDB","Eicosanoids","map00590+C14774","C14774","LMFA03050008","HMDB02314",{"$nulls":4},"LRPPQRCHCPFBPE-KROJNAHFSA-N","CCCCC\\C=C/CC(O)C(O)C\\C=C/C\\C=C/CCCC(O)=O",4.49,4.47,{"v":1.2619146889595922E-12,"d":"0.00"},{"v":0.9999532581140949,"d":"1.00"},15,0,0,0.009,338.25,3,4,null,-3.2,{"v":-3.2,"d":"-3.20"},{"$nulls":4},{"v":4.8,"d":"4.80"},{"v":13.8,"d":"13.80"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":3.73,"d":"3.730"},{"v":1.95,"d":"1.950"},1.046,0,null,"11,12-DHET_(5Z,8Z,14Z)-11,12-Dihydroxyeicosa-5,8,14-trienoic acid_(5Z,8Z,14Z)-11,12-Dihydroxyicosa-5,8,14-trienoic acid",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[12413,339.35013,"C22H45NO","Docosanamide",null,3.50580661803479,null,null,"HMDB",{"$nulls":4},"HMDB00583",{"$nulls":3},5565,"ORAWFNKFUWGRJG-UHFFFAOYSA-N","CCCCCCCCCCCCCCCCCCCCCC(N)=O",8.12,8.12,{"v":2.5118864308786246E-10,"d":"0.00"},{"v":1.2589253959452396E-8,"d":"0.00"},20,0,0,0.003,339.35,1,1,null,-0.6,{"$nulls":5},{"v":16.9,"d":"16.90"},{"$nulls":7},{"v":8.12,"d":"8.120"},{"v":8.12,"d":"8.120"},8.117,0]
[12421,339.87831,"C12H5OCl5","4-Hydroxy-2',3,3',5',6'-pentachlorobiphenyl",null,4.552108130827836,null,null,"KEGG",null,null,"C14379",{"$nulls":6},"VQCLALDVRKEBBH-UHFFFAOYSA-N","Oc1ccc(cc1Cl)-c1c(Cl)c(Cl)cc(Cl)c1Cl",6.34,6.34,{"v":1.5848931924611106E-16,"d":"0.00"},{"v":1.9617134961177454,"d":"1.96"},1,2,0,0.003,339.88,1,1,null,-6.8,{"$nulls":4},{"v":1,"d":"1.00"},{"v":7.6,"d":"7.60"},{"$nulls":7},{"v":6.33,"d":"6.330"},{"v":6.11,"d":"6.110"},4.968,0,null,"2',3,3',5',6'-Pentachloro-4-biphenylol"]
[12486,340.13107,"C20H20O5","[Fv] Licoflavanone",null,5.114538888628564,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140288",{"$nulls":3},565777,null,"CGKWSLSAYABZTL-UHFFFAOYSA-N","CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O)C",4.56,4.56,{"v":4.3104240137685196E-14,"d":"0.00"},{"v":1.3631962953093852,"d":"1.36"},3,2,0,0.009,340.1310738,3,5,null,-4.511319662,{"v":-4.950228873,"d":"-4.95"},{"v":-6.011317916,"d":"-6.01"},{"v":-7.028205701,"d":"-7.03"},{"v":-7.893299034,"d":"-7.89"},null,{"v":7.267482075,"d":"7.27"},{"v":9.253471809,"d":"9.25"},{"v":10.6228348,"d":"10.62"},{"v":15.85071459,"d":"15.85"},{"$nulls":4},4.556,4.192,2.773,0]
[12497,340.14952,"C13H20N6O5","Ala-Gly-Gly-His",null,9.890197723969587,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(NCC(NCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-7.17,-8.31,{"v":0.11496807896137708,"d":"0.11"},{"v":1.0000822550789599,"d":"1.00"},9,1,0,0.018,340.15,6,7,null,8.1,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},{"$nulls":3},{"v":-8.1,"d":"-8.100"},{"v":-7.12,"d":"-7.120"},-7.251,0,"AGGH"]
[12553,341.16271,"C20H23NO4","5,8,13,13a-Tetrahydrocolumbamine",null,5.173194467515167,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Alkaloid biosynthesis I","map00950+C04118","C04118",null,null,"S-TETRAHYDROCOLUMBAMINE","483-34-1",2008,null,"KDFKJOFJHSVROC-INIZCTEOSA-N","COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4OC",3,1.24,{"v":1.9948642874363586E-4,"d":"0.00"},{"v":0.07358755611757359,"d":"0.07"},3,2,0,0.003,341.16,1,5,null,5.3,{"v":-5,"d":"-5.00"},{"v":-5.1,"d":"-5.10"},{"v":-5.5,"d":"-5.50"},{"v":-6,"d":"-6.00"},null,{"v":10.1,"d":"10.10"},{"$nulls":7},{"v":2.8,"d":"2.800"},{"v":3,"d":"3.000"},{"v":2.97,"d":"2.970"},0,null,"(S)-Tetrahydrocolumbamine_Isocorypalmine_(13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-Dibenzo[a,g]quinolizin-2-ol"]
[12590,342.11622,"C12H22O11","alpha-Maltose",null,10.841719579482993,null,null,"KEGG_Metacyc",null,null,"C00897",null,null,"ALPHA-MALTOSE","4482-75-1",10300,null,"GUBGYTABKSRVRQ-ASMJPISFSA-N","OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",-4.7,-4.7,{"v":2.650241106142592E-12,"d":"0.00"},{"v":0.005842215444476892,"d":"0.01"},4,0,0,0.023,342.12,8,11,null,-3,{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":11.3,"d":"11.30"},{"v":12.2,"d":"12.20"},{"v":12.8,"d":"12.80"},{"v":13.3,"d":"13.30"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":-4.7,"d":"-4.700"},{"v":-4.7,"d":"-4.700"},-4.706,0,null,"alpha-Malt sugar",{"$nulls":4},"Leishcyc"]
[12620,342.11622,"C12H22O11","3-b-Galactopyranosylglucose",null,9.556551977363128,null,null,"HMDB",{"$nulls":4},"HMDB06603",{"$nulls":4},"YGEHCIVVZVBCLE-AUCXZHPRSA-N","OC[C@@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)C=O",-5.34,-5.34,{"v":1.9148064605062835E-12,"d":"0.00"},{"v":0.004301431449493726,"d":"0.00"},8,0,0,0.023,342.12,8,11,null,-3,{"v":-3.5,"d":"-3.50"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":11.6,"d":"11.60"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":-5.34,"d":"-5.340"},{"v":-5.34,"d":"-5.340"},{"v":-5.34,"d":"-5.340"},0]
[12685,343.25113,"C22H33NO2","Denudatine",null,8.755189633870978,null,null,"KEGG",null,null,"C08680",{"$nulls":3},"26166-37-0",null,null,"OVXLNQAYPUEDSI-CNEDWAKUSA-N","CCN1C[C@]2(C)CCC[C@]34[C@H]1C(C[C@H]23)[C@@]12CC[C@@H]([C@H](O)C41)C(=C)[C@H]2O",1.84,-1.66,{"v":0.9264124438840574,"d":"0.93"},{"v":1.1995158334905111E-5,"d":"0.00"},1,0,0,0.006,343.25,2,3,null,10.1,{"v":-3,"d":"-3.00"},{"v":-3.2,"d":"-3.20"},{"$nulls":3},{"v":14,"d":"14.00"},{"v":14.7,"d":"14.70"},{"$nulls":6},{"v":-1.63,"d":"-1.630"},{"v":-0.8,"d":"-0.800"},0.705,0]
[12718,344.10803,"C22H17N2Cl","TRAM-34",null,4.333018214328276,null,null,"KEGG",null,null,"C13784",{"$nulls":6},"KBFUQFVFYYBHBT-UHFFFAOYSA-N","Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1cccn1",6.16,6.15,{"v":6.3095730466947848E-8,"d":"0.00"},{"v":0,"d":"0.00"},4,4,0,{"v":0,"d":"0.000"},344.11,0,1,null,1.8,{"$nulls":13},{"v":6.16,"d":"6.160"},{"v":6.16,"d":"6.160"},6.162,0,null,"1-[(2-Chlorophenyl)diphenylmethyl]-1H-pyrazole"]
[12752,344.16958,"C14H24N4O6","lys-FMDP",null,11.274018128832754,null,null,"Metacyc",{"$nulls":5},"CPD0-1907",{"$nulls":3},"SDVKJLYNAOLHBS-JFJMBRGZSA-N","COC(=O)C=CC(=O)NCC(NC(=O)C(N)CCCCN)C(O)=O",-5.88,-7.85,{"v":1.141409070822286,"d":"1.14"},{"v":0.9999996662968995,"d":"1.00"},12,0,0,0.015,344.17,5,7,null,10.2,{"v":8.4,"d":"8.40"},{"v":0.7,"d":"0.70"},{"v":-4.1,"d":"-4.10"},null,null,{"v":3.2,"d":"3.20"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":-7.75,"d":"-7.750"},{"v":-7.22,"d":"-7.220"},{"v":-6.28,"d":"-6.280"},0]
[12816,344.27153,"C23H36O2","[ST (2:0)] (5E,7E)-(3S,22S)- 24-nor-9,10-seco-5,7,10(19)-cholatriene-3,22-diol",null,4.988073994429244,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020018",{"$nulls":5},"HPIRTWXNAZXKAX-VVOWECSZSA-N","CC(C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C)C(C)O",4.12,4.12,{"v":1.2596920243815472E-10,"d":"0.00"},{"v":7.452448498873039e-10,"d":"0.00"},3,0,0,0.006,344.2715304,2,2,null,-0.996451922,-1.599481335,{"$nulls":4},18.38434137,18.47817976,{"$nulls":6},4.118,4.118,4.118,0]
[12843,345.16483,"C13H23N5O6","Val-Asn-Asn",null,9.402123290502965,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O",-7.62,-7.08,{"v":0.13680688860822168,"d":"0.14"},{"v":1.000001888567785,"d":"1.00"},10,0,0,0.017,345.16,6,7,null,8.2,{"v":-2.3,"d":"-2.30"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},{"v":16.1,"d":"16.10"},{"$nulls":3},{"v":-7.61,"d":"-7.610"},{"v":-7.54,"d":"-7.540"},-7.232,0,"VNN"]
[12884,346.10525,"C18H18O7","[Fv hydroxy,trimethoxy(9:1)] 5,3'-Dihydroxy-7,8,4'-trimethoxyflavanone",null,5.199549809138775,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140673",{"$nulls":5},"MMTSVOIHKKKIHX-UHFFFAOYSA-N","COC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O",2.67,2.67,{"v":1.1130027936676195E-13,"d":"0.00"},{"v":0.3187265842455925,"d":"0.32"},4,2,0,0.006,346.1052529,2,7,null,-4.343376416,-4.437596948,-4.80890621,-5.11256955,-5.20814934,null,9.491022099,10.09309407,15.02796051,{"$nulls":5},2.666,2.662,2.537,0]
[12939,346.21441,"C21H30O4","Corticosterone",null,5.7612869074342345,null,"Lipids: Sterol lipids","KEGG_Metacyc_HMDB","C21-Steroid hormone metabolism","map00140+C02140","C02140",null,"HMDB01547","CORTICOSTERONE","50-22-6",3891,41868,"OMFXVFTZEKFJBZ-HJTSIMOOSA-N","C[C@]12C[C@H](O)C3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO",2.02,2.02,{"v":5.017042795416344e-10,"d":"0.00"},{"v":1.2589195630617643E-5,"d":"0.00"},2,0,0,0.006,346.21,2,4,null,-0.3,{"v":-3.3,"d":"-3.30"},{"v":-4.8,"d":"-4.80"},{"v":-8,"d":"-8.00"},null,null,{"v":13.9,"d":"13.90"},{"v":19,"d":"19.00"},{"$nulls":6},{"v":2.02,"d":"2.020"},{"v":2.02,"d":"2.020"},2.023,0,null,"11beta,21-Dihydroxy-4-pregnene-3,20-dione_Kendall's compound B_Reichstein's substance H",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[12951,346.21441,"C21H30O4","diprenylphlorisovalerophenone",null,4.313476221510677,null,null,"Metacyc","humulone biosynthesis __ bitter acids biosynthesis",{"$nulls":4},"CPD-7105",{"$nulls":3},"NQYBQBZOHCACCR-UHFFFAOYSA-M","CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C1O",6.26,6.81,{"v":7.971671586609326e-14,"d":"0.00"},{"v":1.0418373264176977,"d":"1.04"},7,1,0,0.009,346.21,3,4,null,-4.4,{"v":-4.4,"d":"-4.40"},{"v":-7.1,"d":"-7.10"},{"v":-7.8,"d":"-7.80"},null,null,{"v":6.9,"d":"6.90"},{"v":10.3,"d":"10.30"},{"v":11.7,"d":"11.70"},{"v":19.2,"d":"19.20"},{"$nulls":4},{"v":6.79,"d":"6.790"},{"v":6.23,"d":"6.230"},5.001,0]
[13016,347.28243,"C22H37NO2","[FA (22:4)] N-(7Z,10Z,13Z,16Z-docosatetraenoyl)-ethanolamine",null,3.824588385607415,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty amides",null,null,"LMFA08040028",{"$nulls":5},"JPSYRYJTYYUEET-GJDCDIHCSA-N","CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)NCCO",5.31,5.31,{"v":4.74982140113468e-10,"d":"0.00"},{"v":3.7912566643351245E-7,"d":"0.00"},16,0,0,0.006,347.2824294,2,2,null,-0.325945856,-2.543597106,{"$nulls":4},15.46345651,16.45422754,{"$nulls":6},5.314,5.314,5.314,0]
[13023,348.0471,"C10H13N4O8P","dXMP",null,10.060716791992833,null,null,"Metacyc",{"$nulls":5},"CPD0-1468",{"$nulls":3},"RTWWRSBEQVIVBY-UHFFFAOYSA-L","OC1CC(OC1COP(O)(O)=O)N1C=NC2=C1NC(=O)NC2=O",-1.72,-3.05,{"v":1.3240164085412657E-11,"d":"0.00"},{"v":2.5573696379831086,"d":"2.56"},4,2,1,0.014,348.05,5,8,null,-1.9,{"v":-3.2,"d":"-3.20"},{"v":-4.7,"d":"-4.70"},{"$nulls":3},{"v":1.2,"d":"1.20"},{"v":6.3,"d":"6.30"},{"v":9,"d":"9.00"},{"v":10.2,"d":"10.20"},{"v":14,"d":"14.00"},{"$nulls":3},{"v":-3.47,"d":"-3.470"},{"v":-4.56,"d":"-4.560"},-5.922,0]
[13082,348.20893,"C24H28O2","[FA (24:5)] 6,9,12,15,18-Tetracosapentaynoic acid",null,3.7678319559449895,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01030747",{"$nulls":5},"HNYHXNBZIXQWBA-UHFFFAOYSA-N","CCCCCC#CCC#CCC#CCC#CCC#CCCCCC(=O)O",7.74,7.67,{"v":0,"d":"0.00"},{"v":0.9999807467024218,"d":"1.00"},17,0,0,0.003,348.2089301,1,2,{"$nulls":7},{"v":4.284513485,"d":"4.28"},{"$nulls":7},6.498,4.762,4.235,0]
[13118,349.10963,"C16H19N3O4S","Cephradine",null,7.913403731660491,null,"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C06897",null,null,"CPD0-2068","38821-53-3",3547,1640,"RDLPVSKMFDYCOR-UEKVPHQBSA-N","CC1=C(N2C(SC1)C(NC(=O)C(N)C1=CCC=CC1)C2=O)C(O)=O",-4.51,-3.45,{"v":0.038286503882279825,"d":"0.04"},{"v":1.0000501162116022,"d":"1.00"},4,0,0,0.009,349.11,3,5,null,7.6,{"v":-4.6,"d":"-4.60"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":13.3,"d":"13.30"},{"v":14.5,"d":"14.50"},{"$nulls":5},{"v":-3.92,"d":"-3.920"},{"v":-3.84,"d":"-3.840"},-3.715,0,null,"Cefradine"]
[13172,350.12601,"C12H22N4O6S","Ala-Ala-Cys-Ser",null,9.62379114861008,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](C)C(N[C@@H](CS)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.78,-6.57,{"v":0.1118157697793758,"d":"0.11"},{"v":1.0909124786849291,"d":"1.09"},9,0,0,{"v":0.02,"d":"0.020"},350.13,7,7,null,8.1,{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":10,"d":"10.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},null,null,{"v":-7.73,"d":"-7.730"},{"v":-7.36,"d":"-7.360"},-6.804,0,"AACS"]
[13213,350.22572,"C21H31FO3","5alpha-Androstane-2alpha-fluoro-17beta-ol-3-one acetate",null,4.985118169858565,null,null,"KEGG",null,null,"C15166",{"$nulls":6},"WACIVNIHJKQSFP-LKIOEXHTSA-N","CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C",3.87,3.87,{"v":1.0794328234724278E-16,"d":"0.00"},{"v":1.584893167342247E-8,"d":"0.00"},2,0,0,{"v":0,"d":"0.000"},350.23,0,2,null,-7,{"v":-8.1,"d":"-8.10"},{"$nulls":4},{"v":16.8,"d":"16.80"},{"$nulls":7},{"v":3.87,"d":"3.870"},{"v":3.87,"d":"3.870"},3.872,0,null,"(2alpha,5alpha,17beta)-17-(Acetyloxy)-2-fluoro-androstan-3-one"]
[13242,351.11067,"C20H17NO5","Berberastine",null,9.987733523940733,null,null,"KEGG",null,null,"C09360",{"$nulls":3},"2435-73-6",null,null,"VFCGRXCCUHLLIP-UHFFFAOYSA-N","COc1ccc2cc3-c4cc5OCOc5cc4C(O)C[n+]3cc2c1OC",-2.2,-2.2,{"v":1.0000000000002585,"d":"1.00"},{"v":1.0001258766942425,"d":"1.00"},2,3,0,0.003,352.12,1,5,1,-3.7,{"v":-4.4,"d":"-4.40"},{"v":-4.9,"d":"-4.90"},{"v":-5.3,"d":"-5.30"},{"v":-5.8,"d":"-5.80"},{"v":1,"d":"1.00"},{"v":12.9,"d":"12.90"},{"$nulls":7},{"v":-2.2,"d":"-2.200"},{"v":-2.2,"d":"-2.200"},-2.202,0]
[13280,351.19065,"C16H25N5O4","Val-Pro-His",null,7.8419491523838,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-4.35,-5.37,{"v":0.13995919778674118,"d":"0.14"},{"v":1.000078342810702,"d":"1.00"},7,1,0,0.011,351.19,4,6,null,8.2,{"v":6.5,"d":"6.50"},{"v":-3.6,"d":"-3.60"},{"v":-4.7,"d":"-4.70"},null,null,{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":-5.22,"d":"-5.220"},{"v":-4.3,"d":"-4.300"},-4.413,0,"VPH"]
[13338,352.17869,"C21H24N2O3","19-epi-Ajmalicine",null,5.342008656579587,null,"Biosynthesis of Secondary Metabolites","KEGG","Indole and ipecac alkaloid biosynthesis","map00901+C11683","C11683",{"$nulls":3},"25532-45-0",null,null,"GRTOGORTSDXSFK-XIEZEKGWSA-N","COC(=O)C1=CO[C@H](C)[C@H]2CN3CCc4c(nc5ccccc45)[C@@H]3C[C@H]12",2.6,-0.54,{"v":0.007880935038920386,"d":"0.01"},{"v":0,"d":"0.00"},2,1,0,{"v":0,"d":"0.000"},351.17,0,4,null,6.9,{"v":2.4,"d":"2.40"},{"v":-5,"d":"-5.00"},{"v":-7.4,"d":"-7.40"},{"$nulls":10},{"v":1.22,"d":"1.220"},{"v":2.49,"d":"2.490"},2.593,0]
[13371,352.22497,"C20H32O5","Narbonolide",null,5.015225860800493,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of 12-, 14- and 16-membered macrolides","map00522+C11997","C11997",{"$nulls":6},"YFFOFFWSBYZSOI-HQWJGCFGSA-N","CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@H]1C",4.37,4.6,{"v":1.0100873761048196E-12,"d":"0.00"},{"v":0.030655942911837458,"d":"0.03"},1,0,0,0.003,352.22,1,4,null,-3,{"v":-5,"d":"-5.00"},{"v":-7.1,"d":"-7.10"},{"v":-8.1,"d":"-8.10"},null,null,{"v":10.5,"d":"10.50"},{"v":14.6,"d":"14.60"},{"v":18,"d":"18.00"},{"$nulls":5},{"v":4.6,"d":"4.600"},{"v":4.6,"d":"4.600"},4.588,0]
[13412,353.16992,"C15H23N5O5","Thr-Pro-His",null,8.915340802866856,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-5.42,-6.88,{"v":0.050879030218723066,"d":"0.05"},{"v":1.0000808547107765,"d":"1.00"},7,1,0,0.014,353.17,5,7,null,7.7,{"v":6.5,"d":"6.50"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.6,"d":"14.60"},{"v":15.3,"d":"15.30"},{"v":19.7,"d":"19.70"},{"$nulls":3},{"v":-6.27,"d":"-6.270"},{"v":-5.43,"d":"-5.430"},-5.897,0,"TPH"]
[13463,354.14672,"C21H22O5","[Fv trihydroxy,methox] 3-Prenyl-4,3',4'-trihydroxy-2-methoxychalcone",null,4.645198752244677,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120426",{"$nulls":5},"RDYZHQQZLIBKBP-WEVVVXLNSA-N","CC(=CCC1=C(C=CC(=C1OC)/C=C/C(=O)C2=CC(=C(C=C2)O)O)O)C",4.55,4.55,{"v":1.4662287210284783E-14,"d":"0.00"},{"v":1.5912501528308538,"d":"1.59"},6,2,0,0.008,354.1467238,3,5,null,-4.86206454,-6.328727272,-6.45036911,-7.258888844,-7.344913948,null,7.889912559,8.708248365,11.8634555,17.66964499,{"$nulls":4},4.549,4.425,2.996,0]
[13479,354.14741,"C14H22N6O3S","S-Adenosylmethioninamine",null,12.827397694737869,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Arginine and proline metabolism__Methionine metabolism","map00330+C01137","C01137",null,"HMDB00988","S-ADENOSYLMETHIONINAMINE","22365-13-5",8947,3501,"ZUNBITIXDCPNSD-LSRJEVITSA-N","C[S+](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12",-2.75,-2.27,{"v":1.9265388217639767,"d":"1.93"},{"v":4.1053815616325995E-4,"d":"0.00"},6,2,0,0.011,355.16,4,8,1,10.1,{"v":5.1,"d":"5.10"},{"v":2.7,"d":"2.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":12.4,"d":"12.40"},{"v":13.9,"d":"13.90"},{"v":18.5,"d":"18.50"},{"$nulls":5},{"v":-1.13,"d":"-1.130"},{"v":-0.99,"d":"-0.990"},-1.017,0,null,"(5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium salt_S-Adenosyl-(5')-3-methylthiopropylamine","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[13544,355.00143,"C15H11NO5Cl2","MC-5127",null,5.0074732920397285,null,null,"KEGG",null,null,"C11068",{"$nulls":6},"KIDNVGVZYUJAHZ-UHFFFAOYSA-N","CCOC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O",4.98,4.98,{"v":1,"d":"1.00"},{"v":1,"d":"1.00"},6,2,0,{"v":0,"d":"0.000"},355,0,3,1,-7,{"v":-9.1,"d":"-9.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"$nulls":8},{"v":4.98,"d":"4.980"},{"v":4.98,"d":"4.980"},4.982,0]
[13547,355.00829,"C7H11N5O8P2","2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine",null,15.245840136096273,null,"Metabolism of Cofactors and Vitamins","KEGG_Metacyc","Folate biosynthesis","map00790+C04807","C04807",null,null,"DIHYDROPTERIN-CH2OH-PP",null,1011,null,"FCQGJGLSOWZZON-UHFFFAOYSA-N","NC1=NC(=O)C2=C(NCC(COP(O)(=O)OP(O)(O)=O)=N2)N1",-3.47,-4.94,{"v":1.6175134577642407E-6,"d":"0.00"},{"v":3.868620215566098,"d":"3.87"},5,1,2,0.017,355.01,6,11,null,3.2,{"v":1.5,"d":"1.50"},null,{"v":-5.8,"d":"-5.80"},null,null,{"v":2.1,"d":"2.10"},{"v":3.2,"d":"3.20"},{"v":7.3,"d":"7.30"},{"v":8.1,"d":"8.10"},{"$nulls":4},{"v":-7.1,"d":"-7.100"},{"v":-7.91,"d":"-7.910"},{"v":-9.84,"d":"-9.840"},0,null,"2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate_7,8-Dihydropterin pyrophosphate",null,"TBR","Pbcyc","PfApicyc_pfa","lma","tcr","hsa","dme","Yeastcyc","Ecocyc"]
[13611,356.14443,"C13H20N6O6","Asn-Ser-His",null,10.022715190999712,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-7.19,-8.91,{"v":0.018107254910700237,"d":"0.02"},{"v":1.000084363583344,"d":"1.00"},10,1,0,{"v":0.02,"d":"0.020"},356.14,7,8,null,7.2,{"v":6.4,"d":"6.40"},{"v":-2.8,"d":"-2.80"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.6,"d":"15.60"},{"$nulls":3},{"v":-7.88,"d":"-7.880"},{"v":-7.32,"d":"-7.320"},-8.026,0,"NSH"]
[13643,356.21989,"C19H32O6","[FA methyl(18:3)] methyl 10,16-dihydroperoxy-8E,12Z,14E-octadecatrienoate",null,3.8854326039282503,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01040049",{"$nulls":5},"VSFQDXUQTUGXLX-KKNMDFSBSA-N","CCC(/C=C/C=C\\CC(/C=C/CCCCCCC(=O)OC)OO)OO",4.64,4.64,{"v":1.36184573587775e-13,"d":"0.00"},{"v":0.004838859005250338,"d":"0.00"},16,0,0,0.006,356.2198888,2,5,null,-4.236789565,-4.237357053,-4.792009572,-5.389053364,-7.034104705,null,11.41073607,12.01279703,{"$nulls":6},4.643,4.643,4.641,0]
[13703,357.16483,"C14H23N5O6","Gln-Gly-Gly-Pro",null,9.758048325004317,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(NCC(NCC(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-8.64,-7.57,{"v":0.07358755621760521,"d":"0.07"},{"v":1.0000009528168978,"d":"1.00"},9,0,0,0.014,357.16,5,7,null,7.9,{"v":-1,"d":"-1.00"},{"v":-4.5,"d":"-4.50"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.8,"d":"15.80"},{"$nulls":4},{"v":-8.61,"d":"-8.610"},{"v":-8.25,"d":"-8.250"},-7.774,0,"QGGP"]
[13744,358.11113,"C12H22O12","melibionate",null,12.47762862955715,null,null,"Metacyc",{"$nulls":5},"CPD-3801",{"$nulls":3},"MUUBPEHTAPZMCA-RQPDCMAESA-M","OCC1OC(OCC(O)C(O)C(O)C(O)C(O)=O)C(O)C(O)C1O",-5.71,-5.69,{"v":1.0273222904748878E-12,"d":"0.00"},{"v":1.0010781120988101,"d":"1.00"},8,0,0,0.025,358.11,9,12,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":3.1,"d":"3.10"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.7,"d":"13.70"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},null,{"v":-7.51,"d":"-7.510"},{"v":-8.64,"d":"-8.640"},-8.708,0]
[13769,358.17803,"C21H26O5","9,10-Dihydrokadsurenone",null,4.623771081320536,null,null,"KEGG",null,null,"C11053",{"$nulls":6},"SLMFJWTXIZCNBN-UBWHGVKJSA-N","CCCC1=C[C@]2(OC)[C@H](C)[C@H](OC2=CC1=O)c1ccc(OC)c(OC)c1",3.54,3.54,{"v":1.3828272686844593E-13,"d":"0.00"},{"v":0,"d":"0.00"},6,1,0,{"v":0,"d":"0.000"},358.18,0,5,null,-4,{"v":-4.6,"d":"-4.60"},{"v":-5,"d":"-5.00"},{"v":-5.5,"d":"-5.50"},{"v":-8.8,"d":"-8.80"},{"$nulls":9},{"v":3.54,"d":"3.540"},{"v":3.54,"d":"3.540"},3.539,0]
[13811,358.27192,"C20H38O5","[FA dimethoxy,hydroxy(18:0)] 11,13-dimethoxy-12-hydroxy-9-octadecenoic acid",null,4.101510441524685,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01080003",{"$nulls":5},"MQWZCHDMBWJFTK-NTCAYCPXSA-N","CCCCCC(C(C(/C=C/CCCCCCCC(=O)O)OC)O)OC",4.69,4.68,{"v":4.238348210568867E-13,"d":"0.00"},{"v":0.9999719038419732,"d":"1.00"},17,0,0,0.006,358.2719243,2,5,null,-3.60369359,-3.8539696,-4.458359608,{"$nulls":3},4.988167282,13.15982261,{"$nulls":6},4.061,2.308,1.284,0]
[13865,359.19172,"C13H25N7O5","Ala-Gly-Gly-Arg",null,12.486411603341214,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(NCC(NCC(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-6.4,-9.52,{"v":1.1078504841599646,"d":"1.11"},{"v":1.0000020484935503,"d":"1.00"},11,0,0,0.019,359.19,7,9,null,11.4,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"$nulls":4},{"v":-8.84,"d":"-8.840"},{"v":-7.15,"d":"-7.150"},-6.434,0,"AGGR"]
[13902,360.11688,"C14H20N2O9","Acalyphin",null,8.93639461492784,null,null,"KEGG",null,null,"C08324",{"$nulls":3},"81861-72-5",2372,null,"QZRKNNXRNBTODR-LDHCLACESA-N","COC1=CC(=O)N(C)C(O)C1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N",-3.76,-3.76,{"v":3.996837778108338e-10,"d":"0.00"},{"v":3.7213181625579636E-3,"d":"0.00"},4,0,0,0.014,360.12,5,10,null,-0.4,{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":11.5,"d":"11.50"},{"v":12.3,"d":"12.30"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":3},{"v":-3.76,"d":"-3.760"},{"v":-3.76,"d":"-3.760"},-3.763,0]
[13943,360.1645,"C14H24N4O7","Ala-Pro-Ser-Ser",null,10.561293343920456,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](C)C(N1[C@@H](CCC1)C(N[C@@H](CO)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-8.85,-7.58,{"v":0.1118157697809607,"d":"0.11"},{"v":1.0000065786648626,"d":"1.00"},8,0,0,0.017,360.16,6,8,null,8.1,{"v":-2.8,"d":"-2.80"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":14.3,"d":"14.30"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-8.82,"d":"-8.820"},{"v":-8.23,"d":"-8.230"},-7.586,0,"APSS"]
[13990,360.30283,"C24H40O2","[FA (12:0)] 12-[3]-ladderane-dodecanoic acid",null,4.09141248249569,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01140014",{"$nulls":5},"CKZGRGZXFFNECL-UHFFFAOYSA-N","C1CC2C(CC1CCCCCCCCCCCC(=O)O)C3C2C4C3CC4",6.86,6.84,{"v":0,"d":"0.00"},{"v":0.9999104674879618,"d":"1.00"},12,0,0,0.003,360.3028305,1,2,{"$nulls":7},4.952019655,{"$nulls":7},{"v":6.2,"d":"6.200"},{"v":4.44,"d":"4.440"},3.441,0]
[13994,360.33922,"C25H44O","[PR trimethyl,methyl,methyl(5:0/15:0)] 2,6,14-trimethyl-6,7-epoxy-10-methylene-9-(3-methylpent-4-enyl)-pentadec-2-ene",null,3.6277509333748106,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0105010001",{"$nulls":5},"DFYPQSCRXJHGDF-UHFFFAOYSA-N","CC(C)CCCC(=C)C(CCC(C)C=C)CC1C(O1)(C)CCC=C(C)C",8.27,8.27,{"v":5.962080409674971E-14,"d":"0.00"},{"v":0,"d":"0.00"},14,0,0,{"v":0,"d":"0.000"},360.339216,0,1,null,-4.224602171,{"$nulls":13},8.269,8.269,8.269,0]
[14045,362.11542,"C22H18O5","[Fv] Chamanetin",null,5.087713614698028,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140147",{"$nulls":5},"SDGMASFMCKFHSI-UHFFFAOYSA-N","C1C(OC2=C(C1=O)C(=CC(=C2CC3=CC=CC=C3O)O)O)C4=CC=CC=C4",4.93,4.93,{"v":4.610854362457566e-14,"d":"0.00"},{"v":1.9083624316753054,"d":"1.91"},3,3,0,0.008,362.1154237,3,5,null,-4.473728598,-4.952921546,-5.897743276,-7.042778639,-7.895088548,null,7.234633577,7.993738326,10.81847889,15.36791336,{"$nulls":4},4.919,4.478,2.259,0]
[14101,362.20932,"C21H30O5","[ST trihydroxy(2:0)] 11beta,18,21-trihydroxy-pregn-4-ene-3,20-dione",null,6.159848830013918,null,"Lipids: Sterol lipids","KEGG_Metacyc_Lipidmaps_HMDB","Steroids","map00140+C01124","C01124","LMST02030091","HMDB00319","18-HYDROXYCORTICOSTERONE","561-65-9",795,41867,"HFSXHZZDNDGLQN-ZVIOFETBSA-N","C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(CO)C[C@H](O)C21",0.74,0.74,{"v":3.686822550468829e-12,"d":"0.00"},{"v":1.8346810949482777E-5,"d":"0.00"},3,0,0,0.008,362.21,3,5,null,-2.8,{"v":-2.8,"d":"-2.80"},{"v":-3.3,"d":"-3.30"},{"v":-4.8,"d":"-4.80"},null,null,{"v":13.8,"d":"13.80"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":17.8,"d":"17.80"},{"v":19,"d":"19.00"},{"$nulls":3},{"v":0.74,"d":"0.740"},{"v":0.74,"d":"0.740"},0.742,0,null,"18-Hydroxycorticosterone",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[14142,363.10665,"C16H17N3O7","7,8-didemethyl-8-hydroxy-5-deazariboflavin",null,8.143974375523902,null,null,"Metacyc","factor 420 biosynthesis",{"$nulls":4},"CPD-7602",{"$nulls":3},"AUEILLWDYUBWCM-UHFFFAOYSA-N","OCC(O)C(O)C(O)CN1C2=NC(=O)NC(=O)C2=CC2=C1C=C(O)C=C2",-1.53,-2.25,{"v":2.5315416666758246E-10,"d":"0.00"},{"v":1.181334999047887,"d":"1.18"},5,3,0,0.017,363.11,6,9,null,-0.6,{"v":-3,"d":"-3.00"},{"v":-3.4,"d":"-3.40"},{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},null,{"v":7.3,"d":"7.30"},{"v":9.6,"d":"9.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.9,"d":"14.90"},{"v":15.8,"d":"15.80"},null,null,{"v":-2.26,"d":"-2.260"},{"v":-2.6,"d":"-2.600"},{"v":-3.87,"d":"-3.870"},0]
[14170,363.27734,"C22H37NO3","[FA dimethyl,hydroxy(20:4)] N,N-dimethyl-5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraen-1-amide",null,4.087613924771053,null,"Lipids: Fatty Acyls","Lipidmaps_HMDB","Eicosanoids",null,null,"LMFA03020011","HMDB05085",{"$nulls":4},"BBJRTSLPWQUASB-UKODYPNASA-N","CCCCCC=CC[C@@H](O)C=CC=CC=C[C@@H](O)CCCC(=O)N(C)C",3.77,3.77,{"v":6.936653215600855e-10,"d":"0.00"},{"v":3.2541877211970893E-9,"d":"0.00"},14,0,0,0.006,363.28,2,3,null,-0.2,-1.3,-1.9,{"$nulls":3},17.7,17.9,{"$nulls":6},{"v":3.77,"d":"3.770"},{"v":3.77,"d":"3.770"},3.766,0]
[14193,364.12303,"C12H20N4O9","Asp-Gly-Ser-Ser",null,14.162226785927217,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(NCC(N[C@@H](CO)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-8.44,-8.54,{"v":0.13680688860446874,"d":"0.14"},{"v":2.000006067977999,"d":"2.00"},11,0,0,0.022,364.12,8,10,null,8.2,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":14.1,"d":"14.10"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.5,"d":"15.50"},null,null,{"v":-10.16,"d":"-10.160"},{"v":-11.38,"d":"-11.380"},-12.096,0,"DGSS"]
[14234,364.22497,"C21H32O5","[ST hydroxy(2:0)] 3alpha,17alpha,21-dihydroxy-5beta-pregnane-11,20-dione",null,6.051891277146442,null,"Lipids: Sterol lipids","Lipidmaps","Steroids",null,null,"LMST02030098",{"$nulls":5},"SYGWGHVTLUBCEM-DIRXDLKGSA-N","CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)O",1.5,1.5,{"v":4.4568288492201966E-11,"d":"0.00"},{"v":2.7772736524008955E-4,"d":"0.00"},2,0,0,0.008,364.2249741,3,5,null,-1.356962041,{"v":-3.329989119,"d":"-3.33"},{"v":-3.846195964,"d":"-3.85"},{"v":-7.407272229,"d":"-7.41"},{"v":-8.59116272,"d":"-8.59"},null,{"v":12.57620287,"d":"12.58"},{"v":13.90449297,"d":"13.90"},{"v":17.94535136,"d":"17.95"},{"v":18.2963822,"d":"18.30"},{"$nulls":4},1.499,1.499,1.499,0]
[14295,366.14672,"C22H22O5","[Fv Dimethyl,hydroxy,dimethox] 6'',6''-Dimethylpyrano[2'',3'':4',3']-2'-hydroxy-3,4-dimethoxychalcone",null,4.612371030186968,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120110",{"$nulls":5},"NPDBZFZFFJSOFA-VMPITWQZSA-N","CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC(=C(C=C3)OC)OC)C",4.82,4.82,{"v":5.2785099769932125E-14,"d":"0.00"},{"v":0.945980709999652,"d":"0.95"},5,2,0,0.003,366.1467238,1,5,null,-4.426455896,-4.943167463,-5.463986261,-6.33699128,-7.480364169,null,7.756666623,17.42695878,{"$nulls":6},{"v":4.82,"d":"4.820"},4.665,3.609,0]
[14341,366.34978,"C24H46O2","10,13-Dimethyl-11-docosyne-10,13-diol",null,3.5724530840056494,null,null,"KEGG",null,null,"C15398",{"$nulls":6},"SVJREAUWQPERAY-UHFFFAOYSA-N","CCCCCCCCCC(C)(O)C#CC(C)(O)CCCCCCCCC",7.93,7.93,{"v":6.324555320334758e-13,"d":"0.00"},{"v":7.8940434367435656E-5,"d":"0.00"},18,0,0,0.005,366.35,2,2,null,-3.5,{"v":-3.5,"d":"-3.50"},{"$nulls":4},{"v":13.2,"d":"13.20"},{"v":13.8,"d":"13.80"},{"$nulls":6},{"v":7.93,"d":"7.930"},{"v":7.93,"d":"7.930"},7.928,0]
[14391,368.12599,"C21H20O6","[Fv hydroxy,methox] 3'-Angeloyloxy-2',4'-dihydroxy-6'-methoxychalcone",null,4.182725745945367,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120332",{"$nulls":5},"ZQUOUZKTJWTBQE-VVWRKKLTSA-N","C/C=C(/C)\\C(=O)OC1=C(C=C(C(=C1O)C(=O)/C=C/C2=CC=CC=C2)OC)O",6.45,6.45,{"v":3.642261294450337e-14,"d":"0.00"},{"v":1.0295238784319631,"d":"1.03"},7,2,0,0.005,368.1259884,2,5,null,-4.71198549,-4.883186138,-5.421895578,-6.911066109,-7.725028045,null,8.016734004,9.850411433,17.22798594,{"$nulls":5},6.453,6.361,5.412,0]
[14432,368.21989,"C20H32O6","Platenolide A",null,5.546610619738036,null,null,"KEGG",null,null,"C12202",{"$nulls":3},"52212-94-9",null,null,"VWVDRJWACDDRKD-SECFAUQFSA-N","CC[C@H]1C[C@@H](C)C(=O)\\C=C\\C=C\\C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@H]1O",2.53,2.53,{"v":1.1183028320021138E-12,"d":"0.00"},{"v":3.0130080591134167E-5,"d":"0.00"},2,0,0,0.005,368.22,2,5,null,-3.3,{"v":-3.3,"d":"-3.30"},{"v":-4,"d":"-4.00"},{"v":-4.8,"d":"-4.80"},{"v":-7.1,"d":"-7.10"},null,{"v":13.6,"d":"13.60"},{"v":14.3,"d":"14.30"},{"$nulls":6},{"v":2.53,"d":"2.530"},{"v":2.53,"d":"2.530"},2.528,0,null,"Platenolide I"]
[14473,369.19164,"C15H32NO7P","[PC (7:0)] 1-heptanoyl-sn-glycero-3-phosphocholine",null,6.137369594095707,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01050065",{"$nulls":5},"RGIOGDXWJBHLCU-UHFFFAOYSA-N","CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O",-2.81,-1.13,{"v":1.0000000000003946,"d":"1.00"},{"v":1.0000220277640528,"d":"1.00"},15,0,1,0.003,369.1916389,1,4,1,-3.404003371,-7.038583969,{"$nulls":4},1.855340614,13.65560924,{"$nulls":6},-1.119,-1.119,-1.119,0]
[14475,369.19401,"C22H27NO4","Corydaline",null,4.838063562513224,null,null,"KEGG_Metacyc",null,null,"C15530",null,null,"CORYDALINE","518-69-4",14027,null,"VRSRXLJTYQVOHC-YEJXKQKISA-N","COc1cc2CCN3Cc4c(ccc(OC)c4OC)[C@H](C)[C@@H]3c2cc1OC",3.51,1.22,{"v":6.3055948836354366E-4,"d":"0.00"},{"v":0,"d":"0.00"},4,2,0,{"v":0,"d":"0.000"},369.19,0,5,null,5.8,{"v":-4.8,"d":"-4.80"},{"v":-5.3,"d":"-5.30"},{"v":-5.7,"d":"-5.70"},{"v":-6.1,"d":"-6.10"},{"$nulls":9},{"v":3.03,"d":"3.030"},{"v":3.5,"d":"3.500"},3.513,0,null,"(+)-Corydaline"]
[14524,370.17562,"C20H27O5Na","[FA hydroxy,oxo(4:0/4:0)] sodium 4R,12S-dihydroxy-9-oxo-5E,7E,10Z,13Z-prostatetraenoate-cyclo[8,12]",null,6.119265606878841,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03120019",{"$nulls":5},"ICZJDNWGJZIQSG-PXTIEJCPSA-M","CCCCC/C=C\\C[C@@]\\1(C=CC(=O)/C1=C/C=C/[C@@H](CCC(=O)[O-])O)O.[Na+]",3.22,{"v":3.1,"d":"3.10"},{"v":1.0000000000017335,"d":"1.00"},{"v":1.000025396907124,"d":"1.00"},11,0,0,0.005,370.1756186,2,5,1,-2.858174477,-3.459434627,-7.279478267,{"$nulls":3},3.97756105,13.47281643,14.91044359,{"$nulls":5},1.692,0.051,-0.293,0]
[14571,371.16273,"C15H25N5O4S","Ile-Cys-His",null,{"v":7.1834304862473095,"d":"7.18"},null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CS)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O",-4.13,-5.17,{"v":0.14300422564536114,"d":"0.14"},{"v":1.0968625101336165,"d":"1.10"},10,1,0,0.016,371.16,6,6,null,8.21,6.54,-9.63,{"$nulls":3},{"v":3.2,"d":"3.20"},9.97,13.09,14.97,15.82,{"$nulls":3},{"v":-5,"d":"-5.00"},-4.08,-4.234,0,"ICH"]
[14631,372.20088,"C16H28N4O6","putrebactin",null,{"v":9.060396321086444,"d":"9.06"},null,null,"Metacyc",{"$nulls":5},"CPD-11967",{"$nulls":4},"ON1CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC1=O",-2.99,-2.32,{"v":3.142884078672478e-10,"d":"0.00"},{"v":1.5543241529120075,"d":"1.55"},0,0,0,0.011,{"v":372.2,"d":"372.20"},4,6,null,{"v":-0.6,"d":"-0.60"},{"v":-1.2,"d":"-1.20"},{"v":-5.7,"d":"-5.70"},{"v":-5.7,"d":"-5.70"},{"v":-7.4,"d":"-7.40"},null,{"v":8.1,"d":"8.10"},{"v":8.7,"d":"8.70"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},{"$nulls":4},-2.33,-2.41,-3.727,0]
[14672,372.26645,"C24H36O3","Cervonoyl ethanolamide",null,3.6866296746654,null,null,"HMDB",{"$nulls":4},"HMDB13627",null,null,34488,null,null,"CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)OCCO",6.21,6.21,{"v":1.7378920298302918E-12,"d":"0.00"},{"v":7.9432760376743888E-7,"d":"0.00"},17,0,0,0.0027,372.54,1,2,null,-2.76,-7.04,{"$nulls":4},15.1,{"$nulls":7},6.208,6.208,6.208,0]
[14696,373.175,"C18H23N5O4","Phe-Ala-His",null,6.906223788745694,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-3.47,-4.82,{"v":0.050879030217489254,"d":"0.05"},{"v":1.0000792156729386,"d":"1.00"},9,2,0,0.013,373.18,5,6,null,7.7,{"v":6.5,"d":"6.50"},{"v":-4.6,"d":"-4.60"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":14.8,"d":"14.80"},{"v":15.7,"d":"15.70"},{"$nulls":4},{"v":-4.33,"d":"-4.330"},{"v":-3.47,"d":"-3.470"},-3.886,0,"FAH"]
[14723,373.24394,"C23H35NOS","Curacin A",null,3.863721248505251,null,null,"KEGG_Metacyc",null,null,"C11689",null,null,"CPD-10376","155233-30-0",null,null,"LUEYTMPPCOCKBX-KWYHTCOPSA-N","CO[C@H](CC\\C(C)=C\\C=C\\CC\\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC=C",6.09,5.18,{"v":2.51182334530327e-05,"d":"0.00"},{"v":0,"d":"0.00"},12,0,0,{"v":0,"d":"0.000"},373.24,0,2,null,4.4,{"v":-4.1,"d":"-4.10"},{"$nulls":12},{"v":6.06,"d":"6.060"},{"v":6.09,"d":"6.090"},6.089,0]
[14792,374.18015,"C15H26N4O7","Glu-Asn-Ile",null,{"v":9.017201734651834,"d":"9.02"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(N)=O)C(N[C@@H]([C@@H](C)CC)C(O)=O)=O)=O",-5.28,{"v":-5.1,"d":"-5.10"},{"v":0.12377068107430582,"d":"0.12"},{"v":1.9999926799502667,"d":"2.00"},12,0,0,0.016,374.18,6,8,null,8.15,-2.27,{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":3.9,"d":"3.90"},14.66,15.45,16.12,{"$nulls":3},-6.54,-8.03,-8.829,0,"ENI"]
[14830,374.2821,"C24H38O3","3-Oxo-5beta-cholanate",null,5.135742522108312,null,null,"KEGG_Metacyc",null,null,"C03070",null,null,"3-OXO-5-BETA-CHOLANATE",null,1623,null,"KIQFUORWRVZTHT-HSYHYESFSA-N","C[C@@H](CCC(O)=O)C1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",5.23,5.21,{"v":3.9810717055349855E-17,"d":"0.00"},{"v":0.9999369082463725,"d":"1.00"},4,0,0,0.003,374.28,1,3,null,-7.4,{"$nulls":5},4.8,{"$nulls":7},{"v":4.44,"d":"4.440"},{"v":2.67,"d":"2.670"},1.783,0]
[14871,375.13267,"C20H25NO2S2","Tiagabine",null,5.479366993819797,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07503",{"$nulls":3},"115103-54-3",null,null,"PBJUNZJWGZTSKL-MRXNPFEDSA-N","Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C",2.47,2.04,{"v":0.6661394245831225,"d":"0.67"},{"v":0.9999874109043694,"d":"1.00"},6,2,0,0.003,375.13,1,3,null,9.3,{"v":-7.8,"d":"-7.80"},{"v":-8.5,"d":"-8.50"},{"$nulls":3},{"v":4.1,"d":"4.10"},{"$nulls":7},{"v":2.46,"d":"2.460"},{"v":2.47,"d":"2.470"},2.332,0]
[14917,375.31373,"C24H41NO2","7,10,13,16-Docosatetraenoylethanolamine",null,3.673398185034076,null,null,"KEGG_HMDB",null,null,"C13829",null,"HMDB13626",{"$nulls":3},36758,"FMVHVRYFQIXOAF-DOFZRALJSA-N","CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(=O)NCCO",6.2,6.2,{"v":5.043495110362412e-10,"d":"0.00"},{"v":3.4785044161855337E-7,"d":"0.00"},18,0,0,0.005,375.31,2,2,null,-0.3,{"v":-2.5,"d":"-2.50"},{"$nulls":4},{"v":15.5,"d":"15.50"},{"v":16.5,"d":"16.50"},{"$nulls":6},{"v":6.2,"d":"6.200"},{"v":6.2,"d":"6.200"},6.203,0,null,"N-(7Z,10Z,13Z,16Z-docosatetraenoyl)-ethanolamide"]
[14922,376.12303,"C13H20N4O9","Ala-Asp-Asp-Gly",null,15.889094943938952,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(NCC(O)=O)=O)=O)=O",-7.41,-7.85,{"v":0.11181576977811687,"d":"0.11"},{"v":2.9999918499204026,"d":"3.00"},11,0,0,0.019,376.12,7,10,null,8.1,{"$nulls":5},{"v":2.9,"d":"2.90"},{"v":3.5,"d":"3.50"},{"v":4.1,"d":"4.10"},{"v":14.2,"d":"14.20"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},null,null,{"v":-11.28,"d":"-11.280"},{"v":-13.91,"d":"-13.910"},-14.524,0,"ADDG"]
[14963,376.1958,"C15H28N4O7","Ala-Leu-Ser-Ser",null,8.620334817581035,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC(C)C)C(N[C@@H](CO)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.8,-6.53,{"v":0.1118157697809607,"d":"0.11"},{"v":1.0000082764965939,"d":"1.00"},11,0,0,0.019,376.2,7,8,null,8.1,{"v":-2.8,"d":"-2.80"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"v":15.8,"d":"15.80"},null,null,{"v":-7.77,"d":"-7.770"},{"v":-7.24,"d":"-7.240"},-6.605,0,"ALSS"]
[15001,376.29775,"C24H40O3","[ST Hydrox] 7beta-Hydroxy-5beta-cholan-24-oic Acid",null,5.248506673107576,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010012",{"$nulls":5},"JVMCMMXFADJQKU-KEUPPCRPSA-N","CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCCC4)C)O)C",{"v":5.1,"d":"5.10"},5.07,{"v":2.4735552589127975E-10,"d":"0.00"},{"v":0.9999605607977775,"d":"1.00"},4,0,0,0.005,376.2977451,2,3,null,-0.606678383,{"$nulls":5},4.59594525,{"$nulls":7},4.146,{"v":2.37,"d":"2.370"},1.625,0]
[15054,378.03991,"C11H15N4O7PS","6-Methylthiopurine 5'-monophosphate ribonucleotide",null,9.233143370440926,null,"Xenobiotics Biodegradation and Metabolism","KEGG","Drug metabolism - other enzymes","map00983+C16615","C16615",{"$nulls":3},"7021-52-5",null,null,"BMYFUCYXRGTQQL-IOSLPCCCSA-N","CSC1=NC=NC2=C1N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O",-3.72,-3.71,{"v":3.4938931263608474E-5,"d":"0.00"},{"v":1.998546455075076,"d":"2.00"},5,2,1,0.011,378.0399061,4,9,null,4.542153103,1.973734576,-3.668912956,-3.849122029,-5.043544556,null,1.139503676,6.259102821,12.457494,13.97876874,{"$nulls":4},-3.242,-4.288,-5.358,0,null,"6-Methylthioinosine-5'-monophosphate",{"$nulls":6},"hsa","dme"]
[15097,378.18311,"C24H26O4","Albafuran A",null,4.178784257835899,null,null,"KEGG",null,null,"C08732",{"$nulls":3},"84323-14-8",null,null,"KGOOVUKZICPAIZ-FRKPEAEDSA-N","CC(C)=CCC\\C(C)=C\\Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1",6.18,6.18,{"v":7.986344493898851e-13,"d":"0.00"},{"v":2.25881215291255,"d":"2.26"},6,3,0,0.008,378.18,3,3,null,-3.1,{"v":-5.6,"d":"-5.60"},{"v":-6,"d":"-6.00"},{"v":-6.1,"d":"-6.10"},null,{"v":1,"d":"1.00"},{"v":8.3,"d":"8.30"},{"v":9.2,"d":"9.20"},{"v":10.4,"d":"10.40"},{"$nulls":5},{"v":6.18,"d":"6.180"},{"v":6.12,"d":"6.120"},5.198,0]
[15161,379.16042,"C15H21N7O5","A9145C",null,16.92088084995372,null,null,"Metacyc",{"$nulls":5},"CPD0-1631",{"$nulls":3},"YNKCTZQHSHSLNN-FPYGCLRLSA-N","NC(CCC(N)C(O)=O)C=C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N",-6.13,-9.44,{"v":1.4764564392012802,"d":"1.48"},{"v":1.000516721755823,"d":"1.00"},6,2,0,0.016,379.16,6,11,null,9.8,{"v":9.2,"d":"9.20"},{"v":5.1,"d":"5.10"},{"v":2.8,"d":"2.80"},{"v":-3.8,"d":"-3.80"},null,{"v":1.8,"d":"1.80"},{"v":12.3,"d":"12.30"},{"v":13.8,"d":"13.80"},{"$nulls":5},{"v":-8.23,"d":"-8.230"},{"v":-7.02,"d":"-7.020"},{"v":-5.67,"d":"-5.670"},0]
[15162,379.17434,"C18H25N3O6","Phe-Val-Asp",null,7.695086411895797,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CC(C)[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O",-3.3,-3.06,{"v":0.04772672103430393,"d":"0.05"},{"v":1.9998734475048963,"d":"2.00"},10,1,0,0.013,379.17,5,7,null,7.7,{"v":-4,"d":"-4.00"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":5.1,"d":"5.10"},{"v":14.8,"d":"14.80"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-4.13,"d":"-4.130"},{"v":-5.77,"d":"-5.770"},-6.677,0,"FVD"]
[15222,380.1999,"C21H29FO5","Fludrocortisone",null,6.124153479019235,null,"Xenobiotics Drugs etc","KEGG_Lipidmaps","Steroids",null,"C07004","LMST02030103",null,null,"127-31-1",5101,2715,"AAXVEMMRQDVLJB-BULBTXNYSA-N","C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO",1.32,1.32,{"v":1.065729517660119e-12,"d":"0.00"},{"v":2.9069120269337536E-4,"d":"0.00"},2,0,0,0.008,380.2,3,5,null,-3.3,{"v":-3.4,"d":"-3.40"},{"v":-3.8,"d":"-3.80"},{"v":-5.1,"d":"-5.10"},{"v":-8.6,"d":"-8.60"},null,{"v":12.6,"d":"12.60"},{"v":13.5,"d":"13.50"},{"v":14.1,"d":"14.10"},{"v":18.2,"d":"18.20"},{"v":19.9,"d":"19.90"},{"$nulls":3},{"v":1.32,"d":"1.320"},{"v":1.32,"d":"1.320"},1.319,0]
[15253,381.00357,"C8H15NO12S2","N-Acetylgalactosamine4-6-disulfate",null,9.975200456494639,null,null,"HMDB",{"$nulls":4},"HMDB00843",{"$nulls":3},5806,"KWDXXNWKTRGMDM-IYWGXSQHSA-N","CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@@H]1O",-7.07,-7.86,{"v":1.9986563469899158E-10,"d":"0.00"},{"v":2.002033610167324,"d":"2.00"},6,0,0,0.013,381,5,10,null,-0.7,{"v":-3.6,"d":"-3.60"},{"v":-4.2,"d":"-4.20"},{"v":-4.6,"d":"-4.60"},null,null,{"v":-2.5,"d":"-2.50"},{"v":-1.9,"d":"-1.90"},{"v":11.7,"d":"11.70"},{"v":13.4,"d":"13.40"},{"v":14.6,"d":"14.60"},{"$nulls":3},{"v":-7.86,"d":"-7.860"},{"v":-7.86,"d":"-7.860"},-7.864,0]
[15318,382.13687,"C16H31O2I","[FA (16:0)] 16-iodo-hexadecanoic acid",null,3.9332531090339558,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01090039",{"$nulls":5},"RNTWMPKPEATMJA-UHFFFAOYSA-N","C(CCCCCCCC(=O)O)CCCCCCCI",6.79,6.78,{"v":0,"d":"0.00"},{"v":0.9999104674879618,"d":"1.00"},15,0,0,0.003,382.1368737,1,2,{"$nulls":7},4.952019655,{"$nulls":7},6.134,4.375,3.376,0]
[15360,382.32357,"C27H42O","[ST (3:0)] cholest-5Z,7Z,24-trien-3beta-ol",null,4.370472660205332,"Central","Lipids: Sterol lipids","KEGG_Metacyc_Lipidmaps_HMDB","Sterols","map00100+C05107","C05107","LMST01010121","HMDB03896","CPD-8646",null,2257,null,"RUSSPKPUXDSHNC-DDPQNLDTSA-N","C[C@H](CCC=C(C)C)C1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",6.3,6.3,{"v":3.9810717053764804E-11,"d":"0.00"},{"v":5.011872333760828e-10,"d":"0.00"},4,0,0,0.003,382.32,1,1,null,-1.4,{"$nulls":5},{"v":18.3,"d":"18.30"},{"$nulls":7},{"v":6.3,"d":"6.300"},{"v":6.3,"d":"6.300"},6.302,0,null,"7-Dehydrodesmosterol","Central","TBR",null,"pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme"]
[15385,383.1005,"C20H17NO7","Lilaline",null,7.555564711660016,null,null,"KEGG",null,null,"C10602",{"$nulls":3},"110011-49-9",null,null,"YDCRQLJCXBNURP-UHFFFAOYSA-N","CC1CC(NC1=O)c1c(O)cc(O)c2C(=O)C(O)=C(Oc12)c1ccc(O)cc1",2.23,2.22,{"v":7.946808606037452e-11,"d":"0.00"},{"v":2.200690582298703,"d":"2.20"},2,3,0,0.013,383.1,5,7,null,-1.1,{"v":-4.5,"d":"-4.50"},{"v":-5.5,"d":"-5.50"},{"v":-6.4,"d":"-6.40"},{"v":-7.1,"d":"-7.10"},null,{"v":4.9,"d":"4.90"},{"v":7.2,"d":"7.20"},{"v":9.6,"d":"9.60"},{"v":10.8,"d":"10.80"},{"v":14,"d":"14.00"},{"$nulls":3},{"v":1.52,"d":"1.520"},{"v":-0.65,"d":"-0.650"},-2.905,0]
[15443,384.12159,"C14H20N6O5S","S-Adenosyl-L-homocysteine",null,9.88245113877927,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Methionine metabolism","map00270+C00021","C00021",null,"HMDB00939","ADENOSYL-HOMO-CYS","979-92-0",8945,296,"ZJUKTBDSGOFHSH-WFMPWKQPSA-N","N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O",-4.17,-5.45,{"v":0.7598734342994722,"d":"0.76"},{"v":1.0003260646019,"d":"1.00"},7,2,0,0.013,384.12,5,10,null,9.5,{"v":5.1,"d":"5.10"},{"v":2.8,"d":"2.80"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":1.8,"d":"1.80"},{"v":12.5,"d":"12.50"},{"v":14,"d":"14.00"},{"$nulls":5},{"v":-4.31,"d":"-4.310"},{"v":-4.16,"d":"-4.160"},-4.268,0,null,"S-Adenosylhomocysteine","Central","Trypanocyc_TBR","Pbcyc","PfApicyc_pfa","lma_Leishcyc","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[15452,384.16068,"C19H28O6S","3b-16a-Dihydroxyandrostenonesulfate",null,5.900137493160915,null,"Lipids: Sterol lipids","HMDB",{"$nulls":4},"HMDB00386",{"$nulls":3},5375,"AWUIWQRSWWITFQ-LZRZFMTJSA-N","C[C@@]12C[C@@H](C[C@H]1[C@@H]1CCC3CC(O)=CC(=O)[C@]3(C)[C@H]1CC2)OS(O)(=O)=O",2.99,0.62,{"v":5.1377648774518794E-14,"d":"0.00"},{"v":1.002505592627475,"d":"1.00"},2,0,0,0.005,384.16,2,5,null,-4.3,{"v":-5.9,"d":"-5.90"},{"$nulls":4},{"v":-1.4,"d":"-1.40"},{"v":11.6,"d":"11.60"},{"$nulls":6},{"v":0.62,"d":"0.620"},{"v":0.62,"d":"0.620"},0.616,0]
[15498,384.33922,"C27H44O","[ST (2:0)] (3S,6R,9R)-9(10->6)abeo-5(10),7-cholestadien-3-ol",null,4.1730236677808,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020227",{"$nulls":5},"XXELXWZVVFMNHA-CDEMVWFCSA-N","CC1=C(CC(CC1)O)C2C=C3C2CCC4(C3CCC4C(C)CCCC(C)C)C",6.65,6.65,{"v":4.241303207831926e-11,"d":"0.00"},{"v":5.48456174050006e-10,"d":"0.00"},6,0,0,0.003,384.339216,1,1,null,-1.372500679,{"$nulls":5},{"v":18.26085807,"d":"18.26"},{"$nulls":7},6.651,6.651,6.651,0]
[15559,386.13655,"C21H22O7","[Fv Hydrox] 4'-Hydroxychalcone 4'-glucoside",null,5.5054589967379135,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120187",{"$nulls":5},"OWEQIVOUCFSICJ-IZZDOVSWSA-N","C1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O",1.32,1.32,{"v":1.639851286998068E-12,"d":"0.00"},{"v":6.9883575698868525E-4,"d":"0.00"},6,2,0,{"v":0.01,"d":"0.010"},386.1365531,4,7,null,-2.981092344,-3.648395346,-3.67894658,-3.954055789,-4.30053981,null,12.20013564,13.1960372,14.41478129,15.02391334,17.05835264,{"$nulls":3},1.319,1.319,1.318,0]
[15584,386.20932,"C23H30O5","16alpha,17alpha-Epoxy-3,20-dioxopregn-4-en-21-yl acetate",null,4.93136024262525,null,null,"KEGG",null,null,"C14651",{"$nulls":3},"21853-83-8",null,null,"QZHWBQCNOKNTPO-UIHBBMEUSA-N","CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C",3.11,3.11,{"v":7.578657345914941e-14,"d":"0.00"},{"v":3.981864448877069E-7,"d":"0.00"},4,0,0,{"v":0,"d":"0.000"},386.21,0,4,null,-4.2,{"v":-4.9,"d":"-4.90"},{"v":-7,"d":"-7.00"},{"v":-8.8,"d":"-8.80"},null,null,{"v":15.4,"d":"15.40"},{"v":19.1,"d":"19.10"},{"$nulls":6},{"v":3.11,"d":"3.110"},{"v":3.11,"d":"3.110"},3.112,0,null,"16,17-Epoxydeoxycorticosterone acetate"]
[15623,386.33961,"C23H46O4","DG(18:0e/2:0/0:0)",null,3.520789392346558,null,"Lipids: Glycerolipids","KEGG_HMDB","Diradylglycerols","map00565+C03820","C03820",null,"HMDB11147",{"$nulls":4},"HUQABGDIJUXLRG-QHCPKHFHSA-N","CCCCCCCCCCCCCCCCCCOC[C@H](CO)OC(C)=O",6.79,6.79,{"v":1.0795328234714219E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},22,0,0,0.003,386.34,1,3,null,-3,-4.1,-7,{"$nulls":3},14.6,{"$nulls":7},{"v":6.79,"d":"6.790"},{"v":6.79,"d":"6.790"},6.793,0,null,"1-Alkyl-2-acetyl-sn-glycerol_2-Acetyl-1-alkyl-sn-glycerol_1-O-Alkyl-2-acetyl-sn-glycerol",{"$nulls":6},"hsa","dme"]
[15651,387.15764,"C15H25N5O5S","Met-Thr-His",null,7.571510853124899,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"CSCC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-5.42,-6.49,{"v":0.11496807896263601,"d":"0.11"},{"v":1.000082570800217,"d":"1.00"},11,1,0,0.015,387.16,6,7,null,8.1,{"v":6.5,"d":"6.50"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-6.29,"d":"-6.290"},{"v":-5.37,"d":"-5.370"},-5.544,0,"MTH"]
[15692,388.11582,"C20H20O8","[Fv] Agecorynin A",null,5.0647899884468535,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140635",{"$nulls":5},"HTRVCOZULPJGLN-UHFFFAOYSA-N","COC1=CC(=CC2=C1OCO2)C3CC(=O)C4=C(C(=C(C=C4O3)OC)OC)OC",2.09,2.09,{"v":1.3177585559090916E-13,"d":"0.00"},{"v":1.3283824855170259E-5,"d":"0.00"},5,2,0,{"v":0,"d":"0.000"},388.1158176,0,8,null,-4.129588827,-4.528548818,-4.818872093,-5.080430812,-5.348782119,null,13.87667109,{"$nulls":7},2.088,2.088,2.088,0]
[15748,388.22497,"C23H32O5","11beta,21-Dihydroxypregn-4-ene-3,20-dione 21-acetate",null,5.195671824914689,null,null,"KEGG",null,null,"C14675",{"$nulls":3},"1173-26-8",null,null,"WKQCPUMQBMFPLC-ZWFCQKKLSA-N","CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]12C",2.46,2.46,{"v":5.012031902512897e-10,"d":"0.00"},{"v":6.4095734049812259E-9,"d":"0.00"},4,0,0,0.003,388.22,1,4,null,-0.3,{"v":-4.8,"d":"-4.80"},{"v":-7,"d":"-7.00"},{"v":-8.1,"d":"-8.10"},null,null,{"v":17.2,"d":"17.20"},{"v":19,"d":"19.00"},{"$nulls":6},{"v":2.46,"d":"2.460"},{"v":2.46,"d":"2.460"},2.464,0,null,"Corticosterone 21-acetate"]
[15783,388.26136,"C24H36O4","[ST hydroxy(2:0)] 3alpha,12alpha-Dihydroxy-5beta-chola-8,14-dien-24-oic Acid",null,6.1160274805052,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010349",{"$nulls":5},"MQYPMJSEDOYFPM-UEQLBJJHSA-N","CC(CCC(=O)O)C1CC=C2C1(C(CC3=C2CCC4C3(CCC(C4)O)C)O)C",2.94,{"v":2.9,"d":"2.90"},{"v":4.00859186137272E-10,"d":"0.00"},{"v":0.9999621602334046,"d":"1.00"},4,0,0,0.008,388.2613596,3,4,null,-0.443643568,-1.389185751,{"$nulls":4},4.577969877,18.3613856,{"$nulls":6},1.966,0.192,-0.541,0]
[15844,389.19105,"C15H27N5O7","Gln-Val-Gly-Ser",null,8.823116579444982,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](C(C)C)C(NCC(N[C@@H](CO)C(O)=O)=O)=O)=O",-8.77,-7.63,{"v":0.07358755621883252,"d":"0.07"},{"v":1.0000051375058483,"d":"1.00"},12,0,0,0.018,389.19,7,8,null,7.9,{"v":-1,"d":"-1.00"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":14.4,"d":"14.40"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-8.77,"d":"-8.770"},{"v":-8.17,"d":"-8.170"},-7.639,0,"QVGS"]
[15850,389.20228,"C14H27N7O6","Arg-Thr-Gly-Gly",null,18.498907489033513,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H]([C@H](O)C)C(NCC(NCC(O)=O)=O)=O)=O",-9.68,-10.93,{"v":1.0530809307635927,"d":"1.05"},{"v":1.0000059948459101,"d":"1.00"},12,0,0,0.021,389.2,8,10,null,11.2,{"v":7.8,"d":"7.80"},{"v":-2.9,"d":"-2.90"},{"v":-3,"d":"-3.00"},null,null,{"v":3,"d":"3.00"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"$nulls":4},{"v":-11.96,"d":"-11.960"},{"v":-11.31,"d":"-11.310"},-10.488,0,"RTGG"]
[15915,390.18311,"C25H26O4","[Fv] Fulvinervin A",null,4.4718877004131325,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140207",{"$nulls":5},"YXRQIKPQCNDPMB-UHFFFAOYSA-N","CC(=CCC1=C2C(=C3C(=C1O)C(=O)CC(O3)C4=CC=CC=C4)C=CC(O2)(C)C)C",6.07,6.07,{"v":5.6811201765589444E-14,"d":"0.00"},{"v":0.3223905958394341,"d":"0.32"},3,2,0,0.003,390.1831093,1,4,null,-4.532424368,-4.65479012,-5.274897058,-7.933730445,null,null,9.322599809,14.85921327,{"$nulls":6},6.071,6.066,5.904,0]
[15969,390.27701,"C24H38O4","[ST Hydroxy,ox] 3beta-Hydroxy-11-oxo-5beta-cholan-24-oic Acid",null,5.556007688984731,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010154",{"$nulls":5},"YGKAXBKDNMYWFU-HKFWWWNPSA-N","CC(CCC(=O)O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C",{"v":4.1,"d":"4.10"},4.06,{"v":4.3957983844249034E-11,"d":"0.00"},{"v":0.999963950833054,"d":"1.00"},4,0,0,0.005,390.2770097,2,4,null,-1.356962596,-7.437136746,{"$nulls":4},4.556916978,18.2963822,{"$nulls":6},{"v":3.11,"d":"3.110"},1.336,0.619,0]
[15982,390.27701,"C24H38O4","[ST Hydroxy,ox] 12alpha-Hydroxy-3-oxo-5alpha-cholan-24-oic Acid",null,5.585010956662479,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010169",{"$nulls":5},"WMUMZOAFCDOTRW-QKNMYQEKSA-N","CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(=O)C4)C)O)C",{"v":4,"d":"4.00"},3.97,{"v":4.0150330433298787E-10,"d":"0.00"},{"v":0.9999551629639264,"d":"1.00"},4,0,0,0.005,390.2770097,2,4,null,-0.396310924,-7.352809143,{"$nulls":4},4.651656369,{"$nulls":7},3.094,1.316,0.531,0]
[16024,391.06069,"C11H21NO10S2","4-hydroxybutylglucosinolate",null,7.306899196091648,null,null,"Metacyc",{"$nulls":5},"CPDQT-274",{"$nulls":4},"OCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS(O)(=O)=O",-3.99,-4.58,{"v":5.126379482506295E-10,"d":"0.00"},{"v":1.0004520341401737,"d":"1.00"},9,0,0,0.015,391.06,6,10,null,-0.3,{"v":-2,"d":"-2.00"},{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":-3.6,"d":"-3.60"},{"v":12.4,"d":"12.40"},{"v":13.3,"d":"13.30"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":16.9,"d":"16.90"},null,null,{"v":-4.58,"d":"-4.580"},{"v":-4.58,"d":"-4.580"},-4.582,0]
[16089,392.16958,"C18H24N4O6","Asn-Pro-Tyr",null,7.6666300461765715,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O",-4.91,-4.68,{"v":0.00990099010160222,"d":"0.01"},{"v":1.2402512924288567,"d":"1.24"},8,1,0,0.013,392.17,5,7,null,7,{"v":-2.6,"d":"-2.60"},{"v":-4.1,"d":"-4.10"},{"v":-6,"d":"-6.00"},null,null,{"v":3.4,"d":"3.40"},{"v":9.5,"d":"9.50"},{"v":15.2,"d":"15.20"},{"v":16,"d":"16.00"},{"$nulls":4},{"v":-4.93,"d":"-4.930"},{"v":-4.98,"d":"-4.980"},-5.121,0,"NPY"]
[16114,392.19876,"C25H28O4","[Fv] Flemiwallichin E",null,4.071175989061067,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120185",{"$nulls":5},"UETBQDPDIVULOK-DKVGIESQSA-N","CC(=CCC/C(=C/CC1=C(C(=C(C=C1)C(=O)/C=C/C2=CC=CC=C2O)O)O)/C)C",7.02,7.02,{"v":1.1048104574565101E-15,"d":"0.00"},{"v":1.4122808260982385,"d":"1.41"},8,2,0,0.008,392.1987594,3,4,null,-6.375497123,-6.440883824,-6.541233291,-7.47274205,null,null,8.13095977,8.94819676,11.79800549,17.71667459,{"$nulls":4},7.017,6.943,5.818,0]
[16148,392.29266,"C24H40O4","Ursodiol",null,5.81672358297575,null,"Lipids: Sterol lipids","KEGG_Metacyc_Lipidmaps_HMDB","Bile acids and derivatives",null,"C07880","LMST04010033","HMDB00946","CPD-10534","128-13-2",9907,2982,"RUDATBOHQWOJDD-UZVSRGJWSA-N","C[C@H](CCC(O)=O)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",3.71,3.68,{"v":3.5603848297060275E-10,"d":"0.00"},{"v":0.999960191368962,"d":"1.00"},4,0,0,0.008,392.29,3,4,null,-0.5,{"v":-1.4,"d":"-1.40"},{"$nulls":4},{"v":4.6,"d":"4.60"},{"v":18.3,"d":"18.30"},{"$nulls":6},{"v":2.76,"d":"2.760"},{"v":0.98,"d":"0.980"},0.238,0,null,"Ursodeoxycholic acid"]
[16181,392.29266,"C24H40O4","[ST hydrox] 7beta,12beta-Dihydroxy-5beta-cholan-24-oic Acid",null,5.764855984247902,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010052",{"$nulls":5},"ZHCAAZIHTDCFJX-RTHCORENSA-N","CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCCC4)C)O)O)C",3.87,3.83,{"v":8.017725326984887e-10,"d":"0.00"},{"v":0.9999701462549602,"d":"1.00"},4,0,0,0.008,392.2926598,3,4,null,-0.187903636,-0.815325145,{"$nulls":4},4.475011785,{"$nulls":7},2.806,{"v":1.04,"d":"1.040"},0.382,0]
[16245,394.12639,"C19H22O9","Podolactone B",null,7.395159227374628,null,null,"KEGG",null,null,"C09172",{"$nulls":3},"26804-82-0",null,null,"LCHSSOYHOCFOEO-AXEBLSJMSA-N","C[C@@](O)(CO)C1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O",-1.28,-1.28,{"v":1.4868635082063694E-12,"d":"0.00"},{"v":1.2573924143859653E-4,"d":"0.00"},2,0,0,0.008,394.13,3,7,null,-3.1,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"v":-4,"d":"-4.00"},{"v":-4.6,"d":"-4.60"},null,{"v":13,"d":"13.00"},{"v":13.6,"d":"13.60"},{"v":15.2,"d":"15.20"},{"v":19.3,"d":"19.30"},{"$nulls":4},{"v":-1.28,"d":"-1.280"},{"v":-1.28,"d":"-1.280"},-1.277,0]
[16288,394.2508,"C26H34O3","Stanolone benzoate",null,4.456655333935694,null,null,"KEGG",null,null,"C14259",{"$nulls":3},"1057-07-4",null,null,"ZGDZDAPCWHIIKB-LVYWIKMTSA-N","C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1",5.91,5.91,{"v":1.9011209584779484E-16,"d":"0.00"},{"v":0,"d":"0.00"},3,1,0,{"v":0,"d":"0.000"},394.25,0,2,null,-6.8,{"v":-7.5,"d":"-7.50"},{"$nulls":12},{"v":5.91,"d":"5.910"},{"v":5.91,"d":"5.910"},5.907,0,null,"Dihydrotestosterone benzoate_DHT benzoate"]
[16313,395.13757,"C15H21N7O4S","Cys-His-His",null,8.226348510017626,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CS)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-5.62,-7.97,{"v":0.06720334072500314,"d":"0.07"},{"v":1.0911062805419802,"d":"1.09"},10,2,0,0.018,395.14,7,7,null,7.8,{"v":6.8,"d":"6.80"},{"v":6.2,"d":"6.20"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.2,"d":"3.20"},{"v":10,"d":"10.00"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":15.3,"d":"15.30"},{"$nulls":3},{"v":-7.19,"d":"-7.190"},{"v":-5.55,"d":"-5.550"},{"v":-5.96,"d":"-5.960"},0,"CHH"]
[16370,396.21212,"C17H28N6O5","Ile-Ala-Gly-His",null,7.524037669593131,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](C)C(NCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-5.38,-6.36,{"v":0.13995919778647004,"d":"0.14"},{"v":1.0000818447113065,"d":"1.00"},11,1,0,0.015,396.21,6,7,null,8.2,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},{"$nulls":3},{"v":-6.31,"d":"-6.310"},{"v":-5.31,"d":"-5.310"},-5.364,0,"IAGH"]
[16380,396.26645,"C26H36O3","Estradiol 17beta-cyclopentylpropionate",null,4.261941650686959,null,"Xenobiotics Drugs etc","KEGG",null,null,"C14640",{"$nulls":3},"313-06-4",null,null,"UOACKFBJUYNSLK-XRKIENNPSA-N","C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1",6.49,6.49,{"v":4.081071705534954e-15,"d":"0.00"},{"v":0.047726721034203834,"d":"0.05"},5,1,0,0.003,396.27,1,2,null,-5.4,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":10.3,"d":"10.30"},{"$nulls":7},{"v":6.49,"d":"6.490"},{"v":6.49,"d":"6.490"},6.469,0,null,"Estradiol cypionate"]
[16445,397.31921,"C23H43NO4","trans-Hexadec-2-enoylcarnitine",null,4.090867806247598,null,null,"HMDB",{"$nulls":4},"HMDB06317",{"$nulls":4},"SOYNLLDADLOGAM-ISLYRVAYSA-N","CCCCCCCCCCCCCC=CC(=O)OC(CC([O-])=O)C[N+](C)(C)C",2.26,2.42,{"v":1.0000000000000002,"d":"1.00"},{"v":1.99998415131926,"d":"2.00"},19,0,0,{"v":0,"d":"0.000"},397.32,0,3,1,-6.8,{"$nulls":4},{"v":1,"d":"1.00"},{"v":4.2,"d":"4.20"},{"$nulls":7},{"v":2.79,"d":"2.790"},{"v":2.8,"d":"2.800"},2.801,0]
[16454,398.10017,"C21H18O8","Auramycinone",null,5.806759701645046,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of type II polyketide products","map01057+C12419","C12419",{"$nulls":3},"78173-89-4",null,null,"WCKNDRCJQZCZLO-NAQHUMPESA-N","COC(=O)C1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2C(O)C[C@@]1(C)O",2.18,2.18,{"v":1.4939155046521056E-12,"d":"0.00"},{"v":0.49869353397893873,"d":"0.50"},2,2,0,{"v":0.01,"d":"0.010"},398.1,4,7,null,-3.1,{"v":-3.3,"d":"-3.30"},{"v":-3.8,"d":"-3.80"},{"v":-4.4,"d":"-4.40"},{"v":-7,"d":"-7.00"},null,{"v":9.2,"d":"9.20"},{"v":9.9,"d":"9.90"},{"v":13.9,"d":"13.90"},{"v":14.7,"d":"14.70"},{"$nulls":4},{"v":2.18,"d":"2.180"},{"v":2.17,"d":"2.170"},1.946,0]
[16512,398.35487,"C28H46O","[ST methyl(2:0)] 24-methylcholesta-5,24-dien-3beta-ol",null,4.269489300982625,null,"Lipids: Sterol lipids","Metacyc_Lipidmaps","Sterols",null,null,"LMST01030110",null,"CPD-4141",{"$nulls":3},"YTFTXKBJICNYCV-PXBBAZSNSA-N","CC(CCC(C)=C(C)C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C",6.59,6.95,{"v":3.9810717053764804E-11,"d":"0.00"},{"v":6.309573440820871e-10,"d":"0.00"},4,0,0,0.003,398.35,1,1,null,-1.4,{"$nulls":5},18.2,{"$nulls":7},{"v":6.95,"d":"6.950"},{"v":6.95,"d":"6.950"},6.951,0]
[16550,399.13901,"C15H21N5O8","Glu-Asp-His",null,{"v":13.092385901679082,"d":"13.09"},null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O",-8.03,-7.51,{"v":0.12974496645799163,"d":"0.13"},{"v":3.0000718155679267,"d":"3.00"},12,1,0,0.018,399.14,7,10,null,8.16,6.54,{"$nulls":4},2.86,3.43,4.05,13.08,14.54,{"v":15.4,"d":"15.40"},null,null,-10.33,-12.34,-13.275,0,"EDH"]
[41625,400.098746,"C14H20N6O4S2","Ovothiol A disulfide"]
[16643,400.33413,"C27H44O2","[ST ox] 7-oxo-cholest-5-en-3beta-ol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01010049",{"$nulls":5},"YIKKMWSQVKJCOP-ABXCMAEBSA-N",{"$nulls":30},0]
[16674,400.33413,"C27H44O2","25-Hydroxytachysterol3",null,4,null,null,"HMDB",{"$nulls":4},"HMDB06722",{"$nulls":4},"REBCKWLPJGCBRY-GYDNJJFKSA-N","C[C@H](CCCC(C)(C)O)[C@H]1CCC2C(C=CC3=C(C)CCCC3O)=CCC[C@]12C",5.75,5.75,{"v":1.2511886430446486E-10,"d":"0.00"},{"v":7.143349363118472e-10,"d":"0.00"},7,0,0,0.005,400.33,2,2,null,-1,{"v":-1.6,"d":"-1.60"},{"$nulls":4},{"v":18.4,"d":"18.40"},{"v":18.5,"d":"18.50"},{"$nulls":6},{"v":5.75,"d":"5.750"},{"v":5.75,"d":"5.750"},5.752,0]
[16710,401.22743,"C17H31N5O6","Ala-Lys-Pro-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCCCN)C(N1[C@@H](CCC1)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.9,-9.61,{"v":1.0524648266769243,"d":"1.05"},{"v":1.0000020375447112,"d":"1.00"},11,0,0,0.015,401.23,6,8,null,10.2,{"v":8.1,"d":"8.10"},{"v":-2.9,"d":"-2.90"},{"v":-3.5,"d":"-3.50"},null,null,{"v":3.2,"d":"3.20"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.5,"d":"15.50"},{"$nulls":4},{"v":-10.82,"d":"-10.820"},{"v":-9.9,"d":"-9.900"},-7.897,0,"AKPS"]
[16774,402.21145,"C17H30N4O7","Ala-Val-Val-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](C(C)C)C(N[C@@H](C(C)C)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-4.91,-4.53,{"v":0.11181576977811687,"d":"0.11"},{"v":1.9998766945365325,"d":"2.00"},11,0,0,0.015,402.21,6,8,null,8.1,{"$nulls":5},{"v":3.2,"d":"3.20"},{"v":5.1,"d":"5.10"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-6.31,"d":"-6.310"},{"v":-7.57,"d":"-7.570"},-8.019,0,"AVVD"]
[16777,402.21145,"C17H30N4O7","Glu-Val-Val-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](C(C)C)C(N[C@@H](C(C)C)C(NCC(O)=O)=O)=O)=O",-4.68,-4.5,{"v":0.11181576977851498,"d":"0.11"},{"v":1.9999887580092954,"d":"2.00"},12,0,0,0.015,402.21,6,8,null,8.1,{"v":-3.4,"d":"-3.40"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":4.1,"d":"4.10"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-5.87,"d":"-5.870"},{"v":-7.28,"d":"-7.280"},{"v":-8.04,"d":"-8.040"},0,"EVVG"]
[16842,402.34978,"C27H46O2","20alpha-Hydroxycholesterol",null,4,null,"Lipids: Sterol lipids","KEGG_HMDB","C21-Steroid hormone metabolism","map00140+C05500","C05500",null,"HMDB06283",null,"516-72-3",1296,null,"MCKLJFJEQRYRQT-APGJSSKUSA-N","CC(C)CCC[C@@](C)(O)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",5.8,5.8,{"v":5.409979504298476e-10,"d":"0.00"},{"v":6.309573440820871e-10,"d":"0.00"},5,0,0,0.005,402.35,2,2,null,-0.3,{"v":-1.4,"d":"-1.40"},{"$nulls":4},{"v":18.2,"d":"18.20"},{"$nulls":7},{"v":5.8,"d":"5.800"},{"v":5.8,"d":"5.800"},5.798,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[16895,403.2067,"C16H29N5O7","Gln-Thr-Val-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H]([C@H](O)C)C(N[C@@H](C(C)C)C(NCC(O)=O)=O)=O)=O",-8.12,-7.04,{"v":0.07358755621883252,"d":"0.07"},{"v":1.0000066233949843,"d":"1.00"},12,0,0,0.017,403.21,7,8,null,7.9,{"v":-1,"d":"-1.00"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-8.09,"d":"-8.090"},{"v":-7.7,"d":"-7.700"},-7.221,0,"QTVG"]
[16909,403.24308,"C17H33N5O6","Glu-Lys-Lys",null,{"v":16,"d":"16.00"},null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(O)=O)=O)=O",-8.35,-10.87,{"v":1.9817690983515575,"d":"1.98"},{"v":1.999988844905514,"d":"2.00"},16,0,0,0.017,403.24,7,9,null,10.51,9.91,8.14,{"$nulls":3},3.39,{"v":4,"d":"4.00"},14.94,15.82,{"$nulls":4},-10.21,-9.05,-8.354,0,"EKK"]
[16954,404.18351,"C22H28O7","Eupacunin",null,4,null,null,"KEGG",null,null,"C09427",{"$nulls":3},"33854-15-8",null,null,"LVPCBECJXWCROK-IYZBVFDJSA-N","C\\C=C(\\C)C(=O)O[C@@H]1\\C=C(C)\\[C@@H](O)C[C@H](OC(C)=O)\\C(C)=C\\[C@H]2OC(=O)C(=C)[C@H]12",2.75,2.75,{"v":1.0005638104277883E-12,"d":"0.00"},{"v":3.162267660200002E-6,"d":"0.00"},5,0,0,{"v":2E-3,"d":"0.002"},404.18,1,4,null,-3,{"v":-6.4,"d":"-6.40"},{"v":-6.9,"d":"-6.90"},{"v":-7.4,"d":"-7.40"},null,null,{"v":14.5,"d":"14.50"},{"$nulls":7},{"v":2.75,"d":"2.750"},{"v":2.75,"d":"2.750"},2.747,0]
[17016,404.25627,"C24H36O5","[ST Hydroxy,diox] 6alpha-Hydroxy-3,7-dioxo-5beta-cholan-24-oic Acid",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010440",{"$nulls":5},"RRXQFLZAUDOIPG-IYGIERDOSA-N",{"$nulls":30},0]
[17041,405.14707,"C18H23N5O4S","Phe-Cys-His",null,16,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-3.42,-4.77,{"v":0.050879030217464136,"d":"0.05"},{"v":1.0909879806151757,"d":"1.09"},10,2,0,0.015,405.15,6,6,null,7.7,{"v":6.5,"d":"6.50"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":10,"d":"10.00"},{"v":13.1,"d":"13.10"},{"v":14.9,"d":"14.90"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-4.28,"d":"-4.280"},{"v":-3.42,"d":"-3.420"},-3.879,0,"FCH"]
[17075,405.21514,"C22H31NO6","Icacine",null,4,null,null,"KEGG",null,null,"C08690",{"$nulls":3},"64999-57-1",null,null,"VSTATNJCZCHFTM-QVPHZILJSA-N","CN(C)[C@H]1CO[C@H]2[C@]34O[C@H]3[C@H]3OC(=O)[C@]5(C)C3[C@]3(CC[C@]5(O)OC3)[C@@H]4CC[C@@]12C",1.12,-2.38,{"v":0.4426883662378727,"d":"0.44"},{"v":0.003965285619152197,"d":"0.00"},1,0,0,{"v":2E-3,"d":"0.002"},405.22,1,6,null,8.9,{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},{"v":-4.6,"d":"-4.60"},{"v":-6.5,"d":"-6.50"},null,{"v":11.4,"d":"11.40"},{"$nulls":7},{"v":-2.05,"d":"-2.050"},{"v":-0.43,"d":"-0.430"},0.848,0]
[17108,406.15222,"C15H26N4O7S","Ala-Val-Asp-Cys",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](C(C)C)C(N[C@@H](CC(O)=O)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-5.24,-5.64,{"v":0.11181576977811687,"d":"0.11"},{"v":2.07358272798388,"d":"2.07"},11,0,0,0.017,406.15,7,8,null,8.1,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.9,"d":"3.90"},{"v":10.1,"d":"10.10"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.8,"d":"15.80"},null,null,{"v":-8.29,"d":"-8.290"},{"v":-9.31,"d":"-9.310"},-9.023,0,"AVDC"]
[17173,406.21441,"C26H30O4","[Fv] Adunctin D",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120508",{"$nulls":5},"NVHLTNASIPVGQS-NIYFSFCBSA-N",{"$nulls":30},0]
[17200,406.27192,"C24H38O5","[ST hydroxy,ox] 3alpha,7alpha-Dihydroxy-12-oxo-5alpha-cholan-24-oic Acid",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010180",{"$nulls":5},"MIHNUBCEFJLAGN-JMMGXLQXSA-N",{"$nulls":30},0]
[17240,406.41747,"C28H54O","19-octacosenal",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-8464",{"$nulls":3},"OQRCYPXTYUJJMF-MDZDMXLPSA-N","CCCCCCCCC=CCCCCCCCCCCCCCCCCCC=O",9.7,11.07,{"v":1.258925411794166e-16,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},25,0,0,{"v":0,"d":"0.000"},406.42,0,1,null,-6.9,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":11.07,"d":"11.070"},{"v":11.07,"d":"11.070"},11.071,0]
[17300,408.15011,"C15H28N4O5S2","Met-Met-Gln",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(O)=O",-5.4,-4.78,{"v":0.11181576987821687,"d":"0.11"},{"v":0.9999988647432118,"d":"1.00"},14,0,0,0.012,408.15,5,6,null,8.1,{"v":-1,"d":"-1.00"},{"v":-4,"d":"-4.00"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.8,"d":"14.80"},{"v":15.5,"d":"15.50"},{"v":15.9,"d":"15.90"},{"$nulls":4},{"v":-5.38,"d":"-5.380"},{"v":-5.33,"d":"-5.330"},-5.068,0,"MMQ"]
[17307,408.1645,"C18H24N4O7","Phe-Asp-Gln",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O",-5.5,-5.19,{"v":0.047726721134203925,"d":"0.05"},{"v":1.9999939694133195,"d":"2.00"},12,1,0,0.015,408.16,6,8,null,7.7,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":3.9,"d":"3.90"},{"v":14.6,"d":"14.60"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-6.85,"d":"-6.850"},{"v":-8.3,"d":"-8.300"},-8.803,0,"FDQ"]
[17372,408.23727,"C20H32N4O5","Lys-Val-Tyr",null,16,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"CC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O",-4.45,-5.89,{"v":1.0640890487443122,"d":"1.06"},{"v":1.2847456572908085,"d":"1.28"},12,1,0,0.015,408.24,6,7,null,10.3,{"v":8.1,"d":"8.10"},{"v":-3.4,"d":"-3.40"},{"v":-6,"d":"-6.00"},null,null,{"v":3.4,"d":"3.40"},{"v":9.4,"d":"9.40"},{"v":15.1,"d":"15.10"},{"v":15.9,"d":"15.90"},{"$nulls":4},{"v":-6.47,"d":"-6.470"},{"v":-5.99,"d":"-5.990"},-4.449,0,"KVY"]
[17421,408.28757,"C24H40O5","[ST Trihydrox] 3beta,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic Acid",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010095",{"$nulls":5},"BHQCQFFYRZLCQQ-HZYSRDACSA-N",{"$nulls":30},0]
[17439,408.28757,"C24H40O5","[ST Trihydrox] 3alpha,7beta,21chi-Trihydroxy-5beta-cholan-24-oic Acid",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04010248",{"$nulls":5},"TWCXLQXSLBRURL-ASYSNUCISA-N",{"$nulls":30},0]
[17480,409.12673,"C13H23N5O8S","Asn-Cys-Ser-Ser",null,14,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CS)C(N[C@@H](CO)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-9.47,-9.06,{"v":0.009900990100268826,"d":"0.01"},{"v":1.0909168563265623,"d":"1.09"},12,0,0,0.022,409.13,9,9,null,7,{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":10,"d":"10.00"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,null,{"v":-9.49,"d":"-9.490"},{"v":-9.28,"d":"-9.280"},-9.256,0,"NCSS"]
[17506,410.0274,"C20H10O10","3,8'-biflaviolin",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-10681",{"$nulls":3},"OOELZGXRYRWDSC-UHFFFAOYSA-L","OC1=CC2=C(C(O)=C1)C(=O)C(=C(O)C2=O)C1=C(O)C=C(O)C2=C1C(=O)C(O)=CC2=O",0.31,1.73,{"v":2.134832818335579e-14,"d":"0.00"},{"v":3.503767447394552,"d":"3.50"},1,2,0,0.015,410.03,6,10,null,-5,{"v":-5.5,"d":"-5.50"},{"v":-5.5,"d":"-5.50"},{"v":-5.6,"d":"-5.60"},{"v":-5.6,"d":"-5.60"},null,{"v":5.7,"d":"5.70"},{"v":6.6,"d":"6.60"},{"v":8.5,"d":"8.50"},{"v":9,"d":"9.00"},{"v":9.6,"d":"9.60"},{"v":10.3,"d":"10.30"},{"v":16.9,"d":"16.90"},null,{"v":1.52,"d":"1.520"},{"v":-0.67,"d":"-0.670"},-3.187,0]
[17571,410.26684,"C23H38O6","[FA methyl,hydroxy(2:0)] methyl 9S,15S-dihydroxy-11R-acetoxy-5Z,13E-prostadienoate",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03010097",{"$nulls":5},"ZGDWNZMBIMUYME-YNRDDPJXSA-N",{"$nulls":30},0]
[17605,410.41238,"C27H54O2","[FA methyl(26:0)] (+)-24-methyl-hexacosanoic acid",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01020025",{"$nulls":5},"QKVYEHVFHQOMSA-UHFFFAOYSA-N",{"$nulls":30},0]
[17638,411.2594,"C18H33N7O4","Lys-Lys-His",null,16,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-6.66,-12.83,{"v":1.9724988791515448,"d":"1.97"},{"v":1.0000778293630783,"d":"1.00"},15,1,0,0.017,411.26,7,8,null,10.5,{"v":9.9,"d":"9.90"},{"v":8.1,"d":"8.10"},{"v":6.5,"d":"6.50"},null,null,{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":15.4,"d":"15.40"},{"$nulls":5},{"v":-12.95,"d":"-12.950"},{"v":-10.39,"d":"-10.390"},{"v":-8,"d":"-8.000"},0,"KKH"]
[17701,412.29775,"C27H40O3","[ST (3:0/3:0/3:0)] (5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatrien-23-yne-1,3,25-triol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020113",{"$nulls":5},"BUDPDEVHCQIFNU-NKMMMXOESA-N",{"$nulls":30},0]
[17745,412.37052,"C29H48O","4,4-dimethyl-5-&alpha;-cholesta-8,14-dien-3-&beta;-ol",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-8609",{"$nulls":4},"CC(C)CCCC(C)C1CC=C2C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3",7.17,7.41,{"v":1.5848931922099222E-10,"d":"0.00"},{"v":2.5118864314464762E-11,"d":"0.00"},5,0,0,{"v":2E-3,"d":"0.002"},412.37,1,1,null,-0.8,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":7.41,"d":"7.410"},{"v":7.41,"d":"7.410"},7.407,0,{"$nulls":8},"Humancyc"]
[17770,413.26382,"C19H35N5O5","Ile-Lys-Gly-Pro",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCCCN)C(NCC(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-6.1,-7.76,{"v":1.0774559455008654,"d":"1.08"},{"v":0.999999579893159,"d":"1.00"},12,0,0,0.012,413.26,5,7,null,10.2,{"v":8.2,"d":"8.20"},{"v":-3.4,"d":"-3.40"},{"v":-4.6,"d":"-4.60"},null,null,{"v":3.3,"d":"3.30"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"$nulls":5},{"v":-9.03,"d":"-9.030"},{"v":-8.18,"d":"-8.180"},-6.101,0,"IKGP"]
[17826,414.22537,"C21H34O8","[FA methyl(20:2)] methyl 5-hydroperoxy-6,8,9,11-bisepidioxy-12,14-eicosadienoate",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty Acids and Conjugates",null,null,"LMFA01040061",{"$nulls":5},"OBEKWAFMLDTVLC-MFDVASPDSA-N",{"$nulls":30},0]
[17837,414.28422,"C20H38N4O5","Ile-Leu-Leu-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(NCC(O)=O)=O)=O)=O",-3.41,-2.19,{"v":0.13680688860402926,"d":"0.14"},{"v":0.9999981019418259,"d":"1.00"},13,0,0,0.012,414.28,5,6,null,8.2,{"v":-3.1,"d":"-3.10"},{"v":-4.6,"d":"-4.60"},{"$nulls":3},{"v":3.6,"d":"3.60"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},{"$nulls":4},{"v":-3.33,"d":"-3.330"},{"v":-3.12,"d":"-3.120"},-2.505,0,"ILLG"]
[17902,415.06605,"C19H17N3O4S2","Cephaloridine",{"$nulls":3},"Xenobiotics Drugs etc","KEGG_Metacyc",null,null,"C11754",null,null,"CPD-9228","50-59-9",3537,null,"CZTQZXZIADLWOZ-CRAIPNDOSA-N","[O-]C(=O)C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12",-3.09,-3.39,{"v":1.0000000000005012,"d":"1.00"},{"v":2.000058120884892,"d":"2.00"},6,2,0,{"v":2E-3,"d":"0.002"},415.07,1,4,1,-3.3,{"v":-9,"d":"-9.00"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":3.3,"d":"3.30"},{"v":13.3,"d":"13.30"},{"v":14,"d":"14.00"},{"v":19.5,"d":"19.50"},{"$nulls":4},{"v":-3.77,"d":"-3.770"},{"v":-3.78,"d":"-3.780"},-3.778,0,null,"Cefaloridine"]
[17947,415.32977,"C23H45NO5","3-Hydroxyhexadecanoylcarnitine",null,4,null,null,"HMDB",{"$nulls":4},"HMDB13336",{"$nulls":5},"CCCCCCCCCCCCCC(O)CC(=O)O[C@@H](CCC([O-])=O)[N+](C)(C)C",1.13,1.31,{"v":1.000000000001585,"d":"1.00"},{"v":0.9999895185946092,"d":"1.00"},20,0,0,0.0024,415.61,1,4,1,-2.8,-7.21,{"$nulls":4},4.06,15,{"$nulls":6},1.654,1.665,1.665,0]
[17969,416.1478,"C15H24N6O6S","Cys-Thr-Gly-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H]([C@H](O)C)C(NCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-6.92,-8.4,{"v":0.0625032522860278,"d":"0.06"},{"v":1.0909930085927546,"d":"1.09"},11,1,0,0.019,416.15,8,8,null,7.8,{"v":6.5,"d":"6.50"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3,"d":"3.00"},{"v":10,"d":"10.00"},{"v":13.1,"d":"13.10"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.6,"d":"15.60"},null,null,{"v":-7.82,"d":"-7.820"},{"v":-6.9,"d":"-6.900"},-7.285,0,"CTGH"]
[18006,416.2271,"C18H32N4O7","Asp-Ile-Gly-Ile",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H]([C@@H](C)CC)C(NCC(N[C@@H]([C@@H](C)CC)C(O)=O)=O)=O)=O",-3.93,-3.76,{"v":0.14517082246824056,"d":"0.15"},{"v":1.99999205950702,"d":"2.00"},13,0,0,0.014,416.23,6,8,null,8.23,{"$nulls":5},{"v":3.3,"d":"3.30"},3.98,14.59,{"v":15.1,"d":"15.10"},15.62,{"$nulls":3},-5.16,-6.56,-7.332,0,"DIGI"]
[18036,416.32905,"C27H44O3","[ST (3:0)] (5Z,7E)-(1S,3R,24S)-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol",null,4,null,"Xenobiotics Drugs etc","KEGG_Lipidmaps","Secosteroids",null,"C12919","LMST03020257",null,null,"57333-96-7",null,null,"BJYLYJCXYAMOFT-SEZLTJOTSA-N","CC(C)[C@@H](O)CC[C@@H](C)C1CC[C@@H]2[C@]1(C)CCC\\C2=C/C=C1\\C[C@@H](O)C[C@H](O)C1=C",4.51,4.51,{"v":8.201771665857624e-11,"d":"0.00"},{"v":4.4824013284241155E-6,"d":"0.00"},6,0,0,0.007,416.33,3,3,null,-1.1,{"v":-2.8,"d":"-2.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":14.4,"d":"14.40"},{"v":15.3,"d":"15.30"},{"v":18.8,"d":"18.80"},{"$nulls":5},{"v":4.51,"d":"4.510"},{"v":4.51,"d":"4.510"},4.513,0,null,"1-alpha,24(R)-Dihydroxyvitamin D3_Tacalcitol"]
[18101,417.16483,"C19H23N5O6","Phe-Asp-His",null,16,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(O)=O",-6.48,-5.58,{"v":0.050879030217464136,"d":"0.05"},{"v":2.000074428467766,"d":"2.00"},11,2,0,0.014,417.16,6,8,null,7.7,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.8,"d":"3.80"},{"v":13.1,"d":"13.10"},{"v":14.7,"d":"14.70"},{"v":15.5,"d":"15.50"},{"$nulls":3},{"v":-6.64,"d":"-6.640"},{"v":-7.28,"d":"-7.280"},-8.004,0,"FDH"]
[18131,417.22235,"C17H31N5O7","Ile-Thr-Ala-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@H](O)C)C(N[C@@H](C)C(N[C@@H](CC(N)=O)C(O)=O)=O)=O)=O",-7.82,-6.45,{"v":0.13680688860446874,"d":"0.14"},{"v":1.0000087931183819,"d":"1.00"},12,0,0,0.017,417.22,7,8,null,8.2,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"v":15.8,"d":"15.80"},null,null,{"v":-7.77,"d":"-7.770"},{"v":-7.25,"d":"-7.250"},-6.527,0,"ITAN"]
[18168,418.12638,"C21H22O9","[Fv] Naringenin 5-O-rhamnoside",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140239",{"$nulls":5},"OVWZFLKQVPSRDZ-NMHUYQPFSA-N",{"$nulls":30},0]
[18227,418.23554,"C24H34O6","21-Acetoxy-11beta,17-dihydroxy-6alpha-methylpregn-4-ene-3,20-dione",null,4,null,null,"KEGG",null,null,"C15275",{"$nulls":6},"ZWEFPCOQVDIOJD-LFYFAGGJSA-N","C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)C2[C@@]2(C)CCC(=O)C=C12",2,2,{"v":1.7560742777090582E-12,"d":"0.00"},{"v":2.5302673172678095E-4,"d":"0.00"},4,0,0,0.005,418.24,2,5,null,-2.8,{"v":-3.8,"d":"-3.80"},{"v":-4.9,"d":"-4.90"},{"v":-7,"d":"-7.00"},{"v":-8.6,"d":"-8.60"},null,{"v":12.6,"d":"12.60"},{"v":14.8,"d":"14.80"},{"v":15.5,"d":"15.50"},{"v":19.3,"d":"19.30"},{"$nulls":4},{"v":2,"d":"2.000"},{"v":2,"d":"2.000"},2.003,0,null,"17-Hydroxy-6alpha-methylcorticosterone 21-acetate"]
[18235,418.24275,"C18H34N4O7","Leu-Leu-Ser-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](CO)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-6.59,-5.28,{"v":0.1118157697809607,"d":"0.11"},{"v":1.000006658662666,"d":"1.00"},13,0,0,0.017,418.24,7,8,null,8.1,{"v":-2.8,"d":"-2.80"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":14.3,"d":"14.30"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.5,"d":"15.50"},{"v":15.9,"d":"15.90"},null,null,{"v":-6.54,"d":"-6.540"},{"v":-6.02,"d":"-6.020"},-5.356,0,"LLSS"]
[18300,418.38108,"C28H50O2","6-Deoxocathasterone",null,4,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Brassinosteroid biosynthesis","map00905+C15798","C15798",null,null,"CPD-712",{"$nulls":3},"ZHZKWZJLUNXOSN-XMGFXUDASA-N","CC(C)C(C)CC(C(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O",{"v":6.5,"d":"6.50"},{"v":6.5,"d":"6.50"},{"v":2.8738582108912826E-10,"d":"0.00"},{"v":5.199631806770794e-10,"d":"0.00"},5,0,0,0.005,418.3810808,2,2,null,-0.600115025,-1.440527914,{"$nulls":4},18.29639632,19.83565,{"$nulls":6},6.497,6.497,6.497,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[18311,419.14747,"C15H25N5O7S","Asn-Cys-Pro-Ser",null,14,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CS)C(N1[C@@H](CCC1)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-8.03,-7.67,{"v":0.009900990100268826,"d":"0.01"},{"v":1.0909120149492462,"d":"1.09"},10,0,0,0.017,419.15,7,8,null,7,{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":10,"d":"10.00"},{"v":14.5,"d":"14.50"},{"v":14.9,"d":"14.90"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},null,null,{"v":-8.05,"d":"-8.050"},{"v":-7.94,"d":"-7.940"},-7.935,0,"NCPS"]
[18367,420.11286,"C14H20N4O11","Asp-Asp-Asp-Gly",null,16,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(NCC(O)=O)=O)=O)=O",-7.78,-8.21,{"v":0.1368068886032098,"d":"0.14"},{"v":3.999991783435418,"d":"4.00"},13,0,0,0.019,420.11,8,12,null,8.2,{"$nulls":5},{"v":2.7,"d":"2.70"},{"v":3.2,"d":"3.20"},{"v":3.6,"d":"3.60"},{"v":4.1,"d":"4.10"},{"v":14.1,"d":"14.10"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},null,{"v":-13.13,"d":"-13.130"},{"v":-17.23,"d":"-17.230"},-18.332,0,"DDDG"]
[18407,420.1791,"C15H28N6O6S","Met-Asp-Arg",null,16,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"CSCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O",-7.4,-7.71,{"v":1.1068288910424289,"d":"1.11"},{"v":1.999993707844055,"d":"2.00"},14,0,0,0.017,420.18,7,10,null,11.3,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":3.9,"d":"3.90"},{"v":14.6,"d":"14.60"},{"v":15.4,"d":"15.40"},{"$nulls":4},{"v":-7.41,"d":"-7.410"},{"v":-7.46,"d":"-7.460"},{"v":-8.01,"d":"-8.010"},0,"MDR"]
[18434,420.22201,"C17H32N4O8","Ile-Thr-Thr-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@H](O)C)C(N[C@@H]([C@H](O)C)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-8.09,-6.72,{"v":0.13680688860572768,"d":"0.14"},{"v":1.0000138218439378,"d":"1.00"},12,0,0,0.019,420.22,8,9,null,8.2,{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":14,"d":"14.00"},{"v":14.5,"d":"14.50"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},null,null,{"v":-8.04,"d":"-8.040"},{"v":-7.49,"d":"-7.490"},-6.756,0,"ITTS"]
[18499,421.22531,"C26H31NO4","Militarinone D",null,4,null,null,"KEGG",null,null,"C12332",{"$nulls":6},"GBZJQQUISHXMFL-YNFQZBBQSA-N","CC[C@@H](C)C[C@@H](C)\\C=C(C)\\C=C\\C=C\\C(=O)C1=C(O)NC=C(C1=O)c1ccc(O)cc1",6.48,6.48,{"v":1.2589274500199902E-9,"d":"0.00"},{"v":1.6243741533487674,"d":"1.62"},9,2,0,0.007,421.23,3,5,null,0.1,{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},{"v":-7.4,"d":"-7.40"},null,null,{"v":7.1,"d":"7.10"},{"v":9,"d":"9.00"},{"v":9.8,"d":"9.80"},{"$nulls":5},{"v":6.47,"d":"6.470"},{"v":6.04,"d":"6.040"},4.777,0]
[18532,422.14243,"C17H26O12","10-Hydroxymorroniside",{"$nulls":4},"KEGG",null,null,"C11660",{"$nulls":6},"LFIATFJGPFQPKL-YSPGLLNDSA-N","COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2[C@H](CO)OC(O)C[C@H]12",-3.03,-3.03,{"v":2.5766074158251445E-12,"d":"0.00"},{"v":1.3091785227792574E-3,"d":"0.00"},6,0,0,0.014,422.14,6,11,null,-3,{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":12,"d":"12.00"},{"v":12.6,"d":"12.60"},{"v":13.3,"d":"13.30"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},null,null,{"v":-3.03,"d":"-3.030"},{"v":-3.03,"d":"-3.030"},-3.026,0]
[18566,422.17294,"C25H26O6","[Fv] Sanggenon I",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140514",{"$nulls":5},"BVVVHQJFODXUQX-UHFFFAOYSA-N",{"$nulls":30},0]
[18631,422.30322,"C25H42O5","[PR] 19-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol",null,4,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0104150003",{"$nulls":5},"FNQCDBBIWXCSFD-VURRPJPOSA-N",{"$nulls":30},0]
[18657,423.1754,"C18H25N5O7","Ala-Asn-Gly-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC(N)=O)C(NCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-7.52,-6.28,{"v":0.11181576977811787,"d":"0.11"},{"v":1.2402567601935832,"d":"1.24"},11,1,0,0.017,423.18,7,8,null,8.1,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"v":15.9,"d":"15.90"},null,null,{"v":-7.47,"d":"-7.470"},{"v":-7.05,"d":"-7.050"},-6.547,0,"ANGY"]
[18698,424.15941,"C18H24N4O8","Glu-Gly-Gly-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(NCC(NCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.73,-5.51,{"v":0.11181576977811787,"d":"0.11"},{"v":2.2402479070349615,"d":"2.24"},12,1,0,0.017,424.16,7,9,null,8.1,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":9.5,"d":"9.50"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.7,"d":"15.70"},null,null,{"v":-7.01,"d":"-7.010"},{"v":-8.31,"d":"-8.310"},-9.152,0,"EGGY"]
[18753,424.1958,"C19H28N4O7","Asp-Pro-Pro-Pro",null,16,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N1[C@@H](CCC1)C(N1[C@@H](CCC1)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-4.93,-4.98,{"v":0.13680688860364773,"d":"0.14"},{"v":1.9999937292289556,"d":"2.00"},6,0,0,0.007,424.2,3,8,null,8.2,{"v":-3.4,"d":"-3.40"},{"v":-4.4,"d":"-4.40"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":3.7,"d":"3.70"},{"$nulls":6},{"v":-6.51,"d":"-6.510"},{"v":-7.87,"d":"-7.870"},-8.618,0,"DPPP"]
[18765,424.22497,"C26H32O5","[Fv] Helihumulone",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120592",{"$nulls":5},"IRPIRROHIISGKY-UHFFFAOYSA-N",{"$nulls":30},0]
[18830,425.22743,"C19H31N5O6","Asn-Val-Pro-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](C(C)C)C(N1[C@@H](CCC1)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-5.84,-5.49,{"v":0.009900990102610096,"d":"0.01"},{"v":0.9999991730105486,"d":"1.00"},8,0,0,0.009,425.23,4,7,null,7,{"v":-2.5,"d":"-2.50"},{"v":-3.4,"d":"-3.40"},{"v":-4.4,"d":"-4.40"},null,null,{"v":3.4,"d":"3.40"},{"v":14.8,"d":"14.80"},{"v":16,"d":"16.00"},{"$nulls":5},{"v":-5.86,"d":"-5.860"},{"v":-5.77,"d":"-5.770"},-5.735,0,"NVPP"]
[18837,425.25424,"C19H40NO7P","[PC (11:0)] 1-undecanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01050007",{"$nulls":3},580910,null,"OZRAIUXQMKVTIQ-GOSISDBHSA-N",{"$nulls":30},0]
[18897,426.26175,"C23H38O7","[FA hydroxy(2:0)] 9S,11R-epidioxy-15S-hydroxy-5Z,13E-prostadienoic acid 2-glyceryl ester",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03010189",{"$nulls":5},"XWDRGTGPJCBPGC-PKBBWAGBSA-N",{"$nulls":30},0]
[18933,426.38617,"C30H50O","[PR] (-)-7-Fernen-3beta-ol",null,4,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR0106200002",{"$nulls":5},"VLRMAVHXJLVDCY-ZTZXPCIISA-N",{"$nulls":30},0]
[18988,428.01344,"C10H14N4O11P2","dXDP",{"$nulls":4},"KEGG",null,null,"C01347",{"$nulls":6},"ALCPNMZQIUFCEL-KVQBGUIXSA-N","O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1cnc2c1NC(=O)NC2=O",-1.45,-3.59,{"v":1.3240164085412657E-11,"d":"0.00"},{"v":3.5348559274660216,"d":"3.53"},6,2,2,0.014,428.01,6,10,null,-1.9,{"v":-3.2,"d":"-3.20"},{"v":-4.7,"d":"-4.70"},{"$nulls":3},{"v":1.8,"d":"1.80"},{"v":3.2,"d":"3.20"},{"v":7.4,"d":"7.40"},{"v":9,"d":"9.00"},{"v":10.2,"d":"10.20"},{"v":14,"d":"14.00"},null,null,{"v":-5.87,"d":"-5.870"},{"v":-6.51,"d":"-6.510"},-8.039,0]
[19028,428.23833,"C18H32N6O6","Gln-Lys-Gly-Pro",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CCCCN)C(NCC(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-8.56,-10.24,{"v":1.014236613114806,"d":"1.01"},{"v":1.0000007568494718,"d":"1.00"},13,0,0,0.014,428.24,6,8,null,10.2,{"v":7.9,"d":"7.90"},{"v":-1,"d":"-1.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.9,"d":"15.90"},{"$nulls":4},{"v":-11.32,"d":"-11.320"},{"v":-10.44,"d":"-10.440"},-8.563,0,"QKGP"]
[19057,428.32905,"C28H44O3","[ST (4:0)] (7E,22E)-(3S,6R)-6-hydroperoxy-9,10-seco-4,7,10(19),22-ergostatetraen-3-ol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03010038",{"$nulls":5},"FIEIGNNJOJBZPX-BGDBOJASSA-N",{"$nulls":30},0]
[19095,428.40182,"C30H52O","[PR] 22-Hopanol",null,4,null,"Lipids: Prenols","KEGG_Metacyc_Lipidmaps","Hopanoids",null,"C06309","LMPR04000002",null,"HOPAN-22-OL","1721-59-1",4649,41546,"PNJBOAVCVAVRGR-UDCAXGDQSA-N","CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C",7.63,7.63,{"v":1.5848931922099222E-10,"d":"0.00"},{"v":3.162277660068379e-11,"d":"0.00"},1,0,0,{"v":2E-3,"d":"0.002"},428.4,1,1,null,-0.8,{"$nulls":5},{"v":19.5,"d":"19.50"},{"$nulls":7},{"v":7.63,"d":"7.630"},{"v":7.63,"d":"7.630"},7.633,0,null,"Diplopterol_22-Hopanol_Hopan-22-ol",null,"TBR",{"$nulls":4},"hsa","dme"]
[19153,430.06547,"C11H20N4O10P2","CMP-2-aminoethylphosphonate",null,null,"Central","Amino Acid Metabolism","KEGG","Aminophosphonate metabolism","map00440+C05673","C05673",{"$nulls":6},"FBADRUOBFLBKJQ-PEBGCTIMSA-N","NCCP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O",-4.46,-3.9,{"v":0.38686318615679194,"d":"0.39"},{"v":2.0002610854530207,"d":"2.00"},8,1,1,0.014,430.07,6,11,null,8.8,{"v":0.8,"d":"0.80"},{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-5.5,"d":"-5.50"},null,{"v":-0.7,"d":"-0.70"},{"v":1.6,"d":"1.60"},{"v":12.6,"d":"12.60"},{"v":14,"d":"14.00"},{"$nulls":4},{"v":-3.89,"d":"-3.890"},{"v":-3.91,"d":"-3.910"},-4.332,0,null,"CMPciliatine","Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[19186,430.2176,"C17H30N6O7","Ile-Ala-Asn-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](C)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(N)=O)C(O)=O)=O)=O)=O",-8.52,-7.18,{"v":0.1368068886032098,"d":"0.14"},{"v":1.0000056745567019,"d":"1.00"},13,0,0,0.016,430.22,7,8,null,8.2,{"$nulls":5},{"v":3.3,"d":"3.30"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.5,"d":"15.50"},{"v":15.9,"d":"15.90"},null,null,{"v":-8.46,"d":"-8.460"},{"v":-8.04,"d":"-8.040"},-7.345,0,"IANN"]
[19227,430.30831,"C27H42O4","[ST hydroxy,ox] 3beta-hydroxy-5alpha,6alpha-epoxy-9-oxo-9,10-seco-5-cholest-7-en-11-al",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01010120",{"$nulls":5},"HWTUUAJZGNFIHU-NJZNNBEASA-N",{"$nulls":30},0]
[19278,430.3447,"C28H46O3","[ST methyl(3:0)] (5Z,7E)-(1S,3R,24R)-24-methyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020367",{"$nulls":5},"LLPKQBJHBHLEIV-VOTAATGLSA-N",{"$nulls":30},0]
[19294,430.38108,"C29H50O2","4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol",null,4,null,null,"KEGG_Metacyc",null,null,"C04814",null,null,"CPD-5847",null,1950,null,"DWEXIFLNCXYYAA-IIEBKBIYSA-N","CC(C)CCC[C@@H](C)C1CC[C@H]2C3=CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@]4(C)C3CC[C@]12C",6.58,6.58,{"v":2.584893192457599e-12,"d":"0.00"},{"v":3.6634546426387562E-6,"d":"0.00"},6,0,0,0.005,430.38,2,2,null,-2.8,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":14.5,"d":"14.50"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":6.58,"d":"6.580"},{"v":6.58,"d":"6.580"},6.575,0]
[19359,431.238,"C18H33N5O7","Ile-Val-Asn-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](C(C)C)C(N[C@@H](CC(N)=O)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.4,-6.02,{"v":0.13680688860446874,"d":"0.14"},{"v":1.0000063199595877,"d":"1.00"},13,0,0,0.016,431.24,7,8,null,8.2,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},{"v":16,"d":"16.00"},null,null,{"v":-7.35,"d":"-7.350"},{"v":-6.79,"d":"-6.790"},-6.056,0,"IVNS"]
[19362,431.24923,"C17H33N7O6","Arg-Leu-Gly-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(C)C)C(NCC(N[C@@H](CO)C(O)=O)=O)=O)=O",-8.32,-9.47,{"v":1.0543640643683385,"d":"1.05"},{"v":1.0000007240738658,"d":"1.00"},14,0,0,0.019,431.25,8,10,null,11.3,{"v":7.8,"d":"7.80"},{"v":-2.9,"d":"-2.90"},{"v":-3,"d":"-3.00"},null,null,{"v":3.1,"d":"3.10"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"$nulls":5},{"v":-10.48,"d":"-10.480"},{"v":-9.9,"d":"-9.900"},-9.111,0,"RLGS"]
[19426,432.19686,"C16H28N6O8","Asn-Val-Asn-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](C(C)C)C(N[C@@H](CC(N)=O)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-9.13,-8.69,{"v":0.009900990100268826,"d":"0.01"},{"v":1.0000082564234012,"d":"1.00"},13,0,0,0.019,432.2,8,9,null,7,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.5,"d":"15.50"},{"v":16,"d":"16.00"},null,null,{"v":-9.14,"d":"-9.140"},{"v":-8.86,"d":"-8.860"},-8.778,0,"NVNS"]
[19458,432.24064,"C19H36N4O5S","Ile-Val-Val-Cys",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](C(C)C)C(N[C@@H](C(C)C)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-3.68,-2.39,{"v":0.13680688860384077,"d":"0.14"},{"v":1.0735871272351343,"d":"1.07"},12,0,0,0.014,432.24,6,6,null,8.2,{"v":-3.2,"d":"-3.20"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":10.1,"d":"10.10"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},{"$nulls":3},{"v":-3.61,"d":"-3.610"},{"v":-3.29,"d":"-3.290"},-2.657,0,"IVVC"]
[19517,432.43312,"C30H56O","21,24-triacontadienal",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-7890",{"$nulls":3},"XWAKUGQONMFUJB-AVQMFFATSA-N","CCCCCC=CCC=CCCCCCCCCCCCCCCCCCCCC=O",10.23,11.6,{"v":1.258925411794166e-16,"d":"0.00"},{"v":2.5118858005523962E-7,"d":"0.00"},26,0,0,{"v":0,"d":"0.000"},432.43,0,1,null,-6.9,{"$nulls":5},{"v":15.6,"d":"15.60"},{"$nulls":7},{"v":11.6,"d":"11.600"},{"v":11.6,"d":"11.600"},11.598,0]
[19558,433.21726,"C17H31N5O8","Asn-Thr-Thr-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H]([C@H](O)C)C(N[C@@H]([C@H](O)C)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-7.65,-7.3,{"v":0.009900990101527752,"d":"0.01"},{"v":1.000012935891394,"d":"1.00"},12,0,0,0.018,433.22,8,9,null,7,{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14,"d":"14.00"},{"v":14.5,"d":"14.50"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},{"v":15.7,"d":"15.70"},null,null,{"v":-7.67,"d":"-7.670"},{"v":-7.58,"d":"-7.580"},-7.541,0,"NTTV"]
[19583,434.02494,"C12H20NO10S3","Glucoraphenin",{"$nulls":4},"KEGG",null,null,"C08420",{"$nulls":3},"28463-24-3",5416,null,"ZFLXCZJBYSPSKU-HFUPMICZSA-N","CS(=O)\\C=C\\CCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O",-4.72,-5.23,{"v":3.186784807914837e-10,"d":"0.00"},{"v":2.0004520215510126,"d":"2.00"},9,0,0,0.009,434.02,4,10,null,-0.5,{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":1,"d":"1.00"},{"v":-3.8,"d":"-3.80"},{"v":12.4,"d":"12.40"},{"v":13.3,"d":"13.30"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"$nulls":3},{"v":-5.23,"d":"-5.230"},{"v":-5.23,"d":"-5.230"},-5.232,0]
[19625,434.15768,"C22H26O9","[Fv methoxy(7:0/9:1)] 5,6,7,8,3',4',5'-Heptamethoxyflavanone",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140688",{"$nulls":5},"CILDMLWCNDIKLD-UHFFFAOYSA-N",{"$nulls":30},0]
[19679,434.23046,"C24H34O7","Phorbol 13-butanoate",null,4,null,null,"KEGG_Metacyc",null,null,"C03019",null,null,"PHORBOL-13-BUTANOATE",null,8119,null,"FZXHDWWEDNRATG-JUDMOCROSA-N","CCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)[C@H](C)[C@H]1O)C2(C)C",0.81,0.81,{"v":3.021449260324661E-12,"d":"0.00"},{"v":3.5469006484363264E-4,"d":"0.00"},5,0,0,0.009,434.23,4,6,null,-2.7,{"v":-3.3,"d":"-3.30"},{"v":-3.4,"d":"-3.40"},{"v":-3.9,"d":"-3.90"},{"v":-6,"d":"-6.00"},null,{"v":12.5,"d":"12.50"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":15.2,"d":"15.20"},{"$nulls":4},{"v":0.81,"d":"0.810"},{"v":0.81,"d":"0.810"},0.805,0]
[19716,434.33961,"C27H46O4","[ST hydroxy,methyl(3:0)] (7E)-(1R,2S,3R,20S)-2-hydroxymethyl-19-nor-9,10-seco-5,7-cholestadiene-1,3,25-triol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020560",{"$nulls":5},"HLHLJFDURNATDT-JNMQUVJDSA-N",{"$nulls":30},0]
[19757,435.14238,"C15H25N5O8S","Glu-Ala-Asn-Cys",null,16,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](C)C(N[C@@H](CC(N)=O)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-7.3,-7.1,{"v":0.11181576977811687,"d":"0.11"},{"v":2.0735807932026753,"d":"2.07"},13,0,0,0.018,435.14,8,9,null,8.1,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":4,"d":"4.00"},{"v":10.1,"d":"10.10"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},null,null,{"v":-8.54,"d":"-8.540"},{"v":-9.9,"d":"-9.900"},-10.683,0,"EANC"]
[19804,436.13695,"C21H24O10","[Fv] Phloridzin",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120517",{"$nulls":3},168921,null,"IOUVKUPGCMBWBT-UHFFFAOYSA-N",{"$nulls":30},0]
[19808,436.13695,"C21H24O10","[Fv] Pterosupin",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120581",{"$nulls":5},"PXLWOFBAEVGBOA-UHFFFAOYSA-N",{"$nulls":30},0]
[19859,436.23218,"C21H32N4O6","Ile-Ala-Ala-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](C)C(N[C@@H](C)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-4.18,-2.87,{"v":0.13680688860336931,"d":"0.14"},{"v":1.2402538302015138,"d":"1.24"},11,1,0,0.014,436.23,6,7,null,8.2,{"v":-3.8,"d":"-3.80"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":9.5,"d":"9.50"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-4.1,"d":"-4.100"},{"v":-3.77,"d":"-3.770"},-3.211,0,"IAAY"]
[19915,437.15803,"C15H27N5O8S","Cys-Thr-Gln-Ser",null,14,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H]([C@H](O)C)C(N[C@@H](CCC(N)=O)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-9.41,-8.5,{"v":0.059350943104026506,"d":"0.06"},{"v":1.0909179045866004,"d":"1.09"},13,0,0,0.021,437.16,9,9,null,7.8,{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":10,"d":"10.00"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},null,null,{"v":-9.51,"d":"-9.510"},{"v":-8.97,"d":"-8.970"},-8.575,0,"CTQS"]
[19956,438.15731,"C19H26N4O6S","Cys-Gly-Pro-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(NCC(N1[C@@H](CCC1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.39,-4.45,{"v":0.05935094310286858,"d":"0.06"},{"v":1.3583342761859456,"d":"1.36"},9,1,0,0.014,438.16,6,7,null,7.8,{"v":-4,"d":"-4.00"},{"v":-6,"d":"-6.00"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.4,"d":"3.40"},{"v":9.4,"d":"9.40"},{"v":10.1,"d":"10.10"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"$nulls":3},{"v":-5.38,"d":"-5.380"},{"v":-5.02,"d":"-5.020"},-4.796,0,"CGPY"]
[19984,438.20424,"C26H30O6","[Fv] Antiarone D",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120273",{"$nulls":5},"AWQHQBODZIONFW-XYOKQWHBSA-N",{"$nulls":30},0]
[20007,438.21145,"C20H30N4O7","Thr-Val-Gly-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@H](O)C)C(N[C@@H](C(C)C)C(NCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.42,-4.62,{"v":0.03828650388351463,"d":"0.04"},{"v":1.2402587448755362,"d":"1.24"},11,1,0,0.016,438.21,7,8,null,7.6,{"v":-2.9,"d":"-2.90"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":9.5,"d":"9.50"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},null,null,{"v":-5.49,"d":"-5.490"},{"v":-5.02,"d":"-5.020"},-4.809,0,"TVGY"]
[20048,439.21793,"C18H29N7O6","Ile-Asn-Gly-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(N)=O)C(NCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-6.83,-7.85,{"v":0.13995919778647004,"d":"0.14"},{"v":1.000083397831069,"d":"1.00"},13,1,0,0.016,439.22,7,8,null,8.2,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"$nulls":3},{"v":-7.76,"d":"-7.760"},{"v":-6.76,"d":"-6.760"},-6.814,0,"INGH"]
[20109,440.1835,"C25H28O7","[Fv] Exiguaflavanone C",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140482",{"$nulls":5},"WTIQDOKIDGQYSN-YNNZGITBSA-N",{"$nulls":30},0]
[20155,440.36543,"C30H48O2","4-4-dimethyl-14alpha-formyl-5alpha-cholesta-8-24-dien-3beta-ol",null,4,null,null,"Metacyc_HMDB",{"$nulls":4},"HMDB01421","CPD-4573",null,null,6233,"PGGIMLIQOHYFIS-DHVLVQQASA-N","C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3",6.74,6.74,{"v":1.5848938231672666E-10,"d":"0.00"},{"v":3.5118864314364765E-11,"d":"0.00"},5,0,0,{"v":2E-3,"d":"0.002"},440.37,1,2,null,-0.8,{"v":-7.2,"d":"-7.20"},{"$nulls":4},{"v":19.6,"d":"19.60"},{"v":20,"d":"20.00"},{"$nulls":6},{"v":6.74,"d":"6.740"},{"v":6.74,"d":"6.740"},{"v":6.74,"d":"6.740"},0,{"$nulls":3},"Trypanocyc",{"$nulls":4},"Humancyc"]
[20205,442.16998,"C18H26N4O9","Asp-Asp-Pro-Pro",null,16,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(N1[C@@H](CCC1)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-5.79,-5.94,{"v":0.1368068886032098,"d":"0.14"},{"v":2.999987834350598,"d":"3.00"},9,0,0,0.011,442.17,5,10,null,8.2,{"$nulls":5},{"v":3,"d":"3.00"},{"v":3.5,"d":"3.50"},{"v":4,"d":"4.00"},{"v":14.7,"d":"14.70"},{"v":17.9,"d":"17.90"},{"$nulls":3},{"v":-9.04,"d":"-9.040"},{"v":-12.03,"d":"-12.030"},-13.049,0,"DDPP"]
[20246,442.3447,"C29H46O3","[ST (3:0)] (5Z,7E)-(3S)-18-acetoxy-9,10-seco-5,7,10(19)-cholestatrien-3-ol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020404",{"$nulls":5},"GKWGCITYEOHSED-HKCRWRSOSA-N",{"$nulls":30},0]
[20287,443.21285,"C17H29N7O7","Arg-Asp-Gly-Pro",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(O)=O)C(NCC(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-9.55,-9.72,{"v":1.0543640643670795,"d":"1.05"},{"v":1.9999960621709492,"d":"2.00"},12,0,0,0.016,443.21,7,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":3.8,"d":"3.80"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"$nulls":4},{"v":-9.55,"d":"-9.550"},{"v":-9.69,"d":"-9.690"},-10.744,0,"RDGP"]
[20289,443.22024,"C19H33N5O5S","Cys-Lys-Pro-Pro",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CCCCN)C(N1[C@@H](CCC1)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-6.52,-8.13,{"v":1.0210644392210642,"d":"1.02"},{"v":1.1368051710506917,"d":"1.14"},10,0,0,0.011,443.22,5,7,null,10.4,{"v":7.8,"d":"7.80"},{"v":-3.3,"d":"-3.30"},{"v":-4.3,"d":"-4.30"},{"v":-9.6,"d":"-9.60"},null,{"v":3.4,"d":"3.40"},{"v":9.8,"d":"9.80"},{"v":15.1,"d":"15.10"},{"$nulls":5},{"v":-9,"d":"-9.000"},{"v":-7.95,"d":"-7.950"},-6.523,0,"CKPP"]
[20338,444.19686,"C17H28N6O8","Asn-Gln-Pro-Ser",null,14,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCC(N)=O)C(N1[C@@H](CCC1)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-9.26,-8.89,{"v":9.900990200268826E-3,"d":"0.01"},{"v":1.0000038718008575,"d":"1.00"},12,0,0,0.016,444.2,7,9,null,7,{"v":-1,"d":"-1.00"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-9.28,"d":"-9.280"},{"v":-9.15,"d":"-9.150"},-9.103,0,"NQPS"]
[20385,444.28757,"C27H40O5","1-25-DihydroxyvitaminD3-26-23-lactone",null,4,null,null,"HMDB",{"$nulls":4},"HMDB00969",{"$nulls":4},"WMYIVSWWSRCZFA-NLHUOOJMSA-N","C[C@H](C[C@H]1C[C@@](C)(O)C(=O)O1)[C@H]1CC[C@H]2C(CCC[C@]12C)=CC=C1C[C@@H](O)C[C@H](O)C1=C",2.98,2.98,{"v":2.7108255443540552E-12,"d":"0.00"},{"v":3.2061004046872259E-4,"d":"0.00"},4,0,0,0.007,444.29,3,4,null,-2.8,{"v":-3,"d":"-3.00"},{"v":-3.9,"d":"-3.90"},{"v":-7.4,"d":"-7.40"},null,null,{"v":12.5,"d":"12.50"},{"v":14.4,"d":"14.40"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":2.98,"d":"2.980"},{"v":2.98,"d":"2.980"},2.981,0]
[20445,445.2285,"C17H31N7O7","Glu-Ala-Ala-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](C)C(N[C@@H](C)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-7.88,-8.4,{"v":1.1068288910424289,"d":"1.11"},{"v":1.9999916682963077,"d":"2.00"},14,0,0,0.018,445.23,8,11,null,11.3,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":4,"d":"4.00"},{"v":14.5,"d":"14.50"},{"v":15.3,"d":"15.30"},{"$nulls":4},{"v":-7.89,"d":"-7.890"},{"v":-7.95,"d":"-7.950"},-8.642,0,"EAAR"]
[20486,446.08492,"C21H18O11","Baicalin",null,4,null,null,"KEGG",null,null,"C10025",{"$nulls":3},"21967-41-9",2981,null,"IKIIZLYTISPENI-ZFORQUDYSA-N","O[C@H]1[C@H](Oc2cc3OC(=CC(=O)c3c(O)c2O)c2ccccc2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O",0.76,-0.18,{"v":5.156227888171634e-13,"d":"0.00"},{"v":1.3348952160418852,"d":"1.33"},4,3,0,0.013,446.08,6,11,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.9,"d":"-4.90"},{"v":-5.4,"d":"-5.40"},null,{"v":2.6,"d":"2.60"},{"v":9.3,"d":"9.30"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":13.4,"d":"13.40"},{"v":14.7,"d":"14.70"},{"v":16.3,"d":"16.30"},{"v":19.8,"d":"19.80"},{"v":-2.04,"d":"-2.040"},{"v":-2.75,"d":"-2.750"},-2.948,0,null,"Baicalein 7-O-glucuronide"]
[20510,446.18352,"C18H30N4O7S","Ile-Asp-Cys-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(O)=O)C(N[C@@H](CS)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-4.84,-4.52,{"v":0.1368068886032098,"d":"0.14"},{"v":2.0908968180411263,"d":"2.09"},11,0,0,0.013,446.18,6,8,null,8.2,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":4.1,"d":"4.10"},{"v":10,"d":"10.00"},{"v":14.7,"d":"14.70"},{"v":15.5,"d":"15.50"},{"$nulls":3},{"v":-6.21,"d":"-6.210"},{"v":-7.62,"d":"-7.620"},-8.152,0,"IDCP"]
[20537,446.21653,"C22H30N4O6","Glu-Ile-Trp",null,{"v":10,"d":"10.00"},null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O",-1.97,-1.89,{"v":0.12377068106913049,"d":"0.12"},{"v":1.9999832637530186,"d":"2.00"},12,2,0,0.013,446.22,6,7,null,8.15,-3.71,{"$nulls":4},3.56,4.17,14.85,15.65,16.31,{"$nulls":3},-3.09,-4.72,-5.618,0,"EIW"]
[20606,446.33961,"C28H46O4","[ST methyl(4:0/4:0/4:0)] (5Z,7E)-(1S,3R,23R)-23-methyl-9,10-seco-5,7,10(19)-cholestatrien-1,3,23,25-tetrol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020389",{"$nulls":5},"IURVMXSCXUBNCV-JRKPWWIESA-N",{"$nulls":30},0]
[20644,447.21178,"C21H29N5O6","Ala-Phe-Asn-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC(N)=O)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-6.33,-5.1,{"v":0.11181576978312874,"d":"0.11"},{"v":1.0000014429960564,"d":"1.00"},10,1,0,0.011,447.21,5,7,null,8.1,{"v":-2.3,"d":"-2.30"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":14.5,"d":"14.50"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"v":17.5,"d":"17.50"},{"$nulls":3},{"v":-6.27,"d":"-6.270"},{"v":-5.88,"d":"-5.880"},-5.284,0,"AFNP"]
[20685,448.10056,"C21H20O11","Carthamone",null,4,null,"Lipids: Polyketides","KEGG_Lipidmaps","Flavonoids",null,"C08598","LMPK12120410",null,null,"86579-00-2",null,null,"SBAFZBVZGFUKPK-MVAXXSNXSA-N","OC[C@H]1O[C@@H](OC2=C(C(=O)\\C=C\\c3ccc(O)cc3)C(O)=CC(=O)C2=O)[C@H](O)[C@H](O)[C@@H]1O",-0.34,-0.34,{"v":1.5905255917020817E-12,"d":"0.00"},{"v":0.8277671531241397,"d":"0.83"},6,1,0,0.013,448.1,6,11,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},null,{"v":8.6,"d":"8.60"},{"v":9.9,"d":"9.90"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},null,null,{"v":-0.34,"d":"-0.340"},{"v":-0.37,"d":"-0.370"},-0.915,0]
[20731,448.15539,"C15H24N6O10","Asn-Asn-Asp-Ser",null,16,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-10.13,-10.5,{"v":0.009900990100268826,"d":"0.01"},{"v":2.000005553808426,"d":"2.00"},14,0,0,{"v":0.02,"d":"0.020"},448.16,9,11,null,7,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.7,"d":"3.70"},{"v":14.1,"d":"14.10"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.5,"d":"15.50"},null,null,{"v":-12.59,"d":"-12.590"},{"v":-13.74,"d":"-13.740"},-13.831,0,"NNDS"]
[20736,448.17402,"C16H28N6O7S","Ala-Cys-Gln-Gln",null,14,null,"Peptide(tetra-)","Peptides","Polar peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CS)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-9.05,-7.85,{"v":0.11181577002776183,"d":"0.11"},{"v":1.0909107351504246,"d":"1.09"},14,0,0,0.018,448.17,8,8,null,8.1,{"v":-0.7,"d":"-0.70"},{"v":-1.3,"d":"-1.30"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.4,"d":"3.40"},{"v":10,"d":"10.00"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-9,"d":"-9.000"},{"v":-8.63,"d":"-8.630"},-8.077,0,"ACQQ"]
[20777,448.21693,"C18H32N4O9","Glu-Thr-Thr-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H]([C@H](O)C)C(N[C@@H]([C@H](O)C)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-6.27,-6.07,{"v":0.11181576978063472,"d":"0.11"},{"v":2.0000016101031957,"d":"2.00"},13,0,0,0.018,448.22,8,10,null,8.1,{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":4,"d":"4.00"},{"v":14.1,"d":"14.10"},{"v":14.5,"d":"14.50"},{"v":14.9,"d":"14.90"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},null,{"v":-7.53,"d":"-7.530"},{"v":-8.88,"d":"-8.880"},-9.622,0,"ETTV"]
[20815,448.31887,"C27H44O5","[ST hydroxy,ox] 7beta,12alpha-Dihydroxy-3-oxo-5beta-cholestan-26-oic acid",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Bile acids and derivatives",null,null,"LMST04030049",{"$nulls":5},"IPDDUDDXZPWYCG-LKDFVFIKSA-N",{"$nulls":30},0]
[20868,449.21218,"C17H31N5O9","Asp-Lys-Thr-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H]([C@H](O)C)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-9.43,-9.81,{"v":1.0774559455004422,"d":"1.08"},{"v":2.000001281979941,"d":"2.00"},15,0,0,{"v":0.02,"d":"0.020"},449.21,9,11,null,10.2,{"v":8.2,"d":"8.20"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":14.3,"d":"14.30"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},{"$nulls":3},{"v":-9.43,"d":"-9.430"},{"v":-9.49,"d":"-9.490"},-10.291,0,"DKTS"]
[20911,450.11621,"C21H22O11","[Fv] Eriodictyol 3'-O-glucoside",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140364",{"$nulls":5},"KTDWFYOXQQWERW-SLOQVBGBSA-N",{"$nulls":30},0]
[20975,450.21462,"C21H31N6O3Cl","D-Phe-Pro-Arg-CH2Cl",null,4,null,null,"KEGG",null,null,"C02828",{"$nulls":6},"KWPACVJPAFGBEQ-BRWVUGGUSA-N","N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)CCl",0.18,-5.22,{"v":1.0243834176917919,"d":"1.02"},{"v":2.6703694160792373E-6,"d":"0.00"},11,1,0,0.009,450.21,4,7,null,11.2,{"v":7.5,"d":"7.50"},{"v":-2.9,"d":"-2.90"},{"v":-3.6,"d":"-3.60"},null,null,{"v":14.6,"d":"14.60"},{"v":15.8,"d":"15.80"},{"$nulls":6},{"v":-4.2,"d":"-4.200"},{"v":-2.57,"d":"-2.570"},-1.806,0]
[20976,450.21482,"C18H34N4O7S","Ile-Met-Thr-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCSC)C(N[C@@H]([C@H](O)C)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-6.7,-5.34,{"v":0.13680688860572768,"d":"0.14"},{"v":1.0000076278607755,"d":"1.00"},14,0,0,0.016,450.21,7,8,null,8.2,{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.4,"d":"15.40"},{"v":15.9,"d":"15.90"},null,null,{"v":-6.63,"d":"-6.630"},{"v":-6.18,"d":"-6.180"},-5.473,0,"IMTS"]
[21036,451.19231,"C17H33N5O5S2","Ala-Lys-Met-Cys",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-6.43,-8.02,{"v":1.0735292658958622,"d":"1.07"},{"v":1.1368069731683943,"d":"1.14"},15,0,0,0.016,451.19,7,7,null,10.4,{"v":8.1,"d":"8.10"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":9.8,"d":"9.80"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16,"d":"16.00"},{"$nulls":3},{"v":-9.12,"d":"-9.120"},{"v":-8.05,"d":"-8.050"},-6.429,0,"AKMC"]
[21067,452.13186,"C21H24O11","[Fv hydroxy,trihydroxy(3:0/9:1)] 3-(3,4-Dihydroxyphenyl)-1-(3-beta-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-1-propanone",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120529",{"$nulls":5},"VCPUQYKWJRESOC-UHFFFAOYSA-N",{"$nulls":30},0]
[21132,452.27472,"C21H36N6O5","Ile-Leu-Ala-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](C)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-3.56,-4.55,{"v":0.13995919778647004,"d":"0.14"},{"v":1.0000813473576369,"d":"1.00"},13,1,0,0.013,452.27,6,7,null,8.2,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-4.49,"d":"-4.490"},{"v":-3.49,"d":"-3.490"},-3.542,0,"ILAH"]
[21174,453.05615,"C19H17FN3O5ClS","Flucloxacillin",null,4,null,"Xenobiotics Drugs etc","KEGG",null,null,"C11748",{"$nulls":3},"5250-39-5",5098,2704,"UIOFUWFRIANQPC-JKIFEVAISA-N","Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1c(F)cccc1Cl",2.44,2.25,{"v":1.266869488311148e-10,"d":"0.00"},{"v":2.0000400586112064,"d":"2.00"},3,2,0,0.004,453.06,2,5,null,-0.9,{"v":-3.1,"d":"-3.10"},{"v":-7.1,"d":"-7.10"},null,null,{"v":1,"d":"1.00"},{"v":3.7,"d":"3.70"},{"v":13.6,"d":"13.60"},{"v":13.7,"d":"13.70"},{"$nulls":5},{"v":0.69,"d":"0.690"},{"v":-0.84,"d":"-0.840"},-1.077,0,null,"Floxacillin"]
[21199,453.24915,"C20H40NO8P","[PC (6:0/6:0)] 1-hexanoyl-2-hexanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011231",{"$nulls":3},358986,null,"DVZARZBAWHITHR-UHFFFAOYSA-N",{"$nulls":30},0]
[21257,454.19984,"C19H30N6O5S","Ala-Met-Pro-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCSC)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-5.11,-6.19,{"v":0.11496807896153557,"d":"0.11"},{"v":1.0000799277013825,"d":"1.00"},11,1,0,0.011,454.2,5,7,null,8.1,{"v":6.5,"d":"6.50"},{"v":-3.8,"d":"-3.80"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":4},{"v":-6.03,"d":"-6.030"},{"v":-5.05,"d":"-5.050"},-5.189,0,"AMPH"]
[21266,454.2176,"C19H30N6O7","His-Thr-Thr-Pro",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H]([C@H](O)C)C(N[C@@H]([C@H](O)C)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-7.61,-8.01,{"v":0.039543846396127846,"d":"0.04"},{"v":1.000109766068706,"d":"1.00"},10,1,0,0.015,454.22,7,9,null,7.6,{"v":6.1,"d":"6.10"},{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},null,null,{"v":3.3,"d":"3.30"},{"v":13,"d":"13.00"},{"v":14.1,"d":"14.10"},{"v":14.6,"d":"14.60"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},null,null,{"v":-8.24,"d":"-8.240"},{"v":-7.43,"d":"-7.430"},-7.151,0,"HTTP"]
[21312,455.19172,"C21H25N7O5","His-Trp-Gly-Gly",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(NCC(NCC(O)=O)=O)=O)=O",-5.99,-6.38,{"v":0.03954384639360999,"d":"0.04"},{"v":1.0000809369899837,"d":"1.00"},11,3,0,0.015,455.19,7,7,null,7.6,{"v":6.1,"d":"6.10"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-6.6,"d":"-6.600"},{"v":-5.82,"d":"-5.820"},-5.545,0,"HWGG"]
[21372,456.23325,"C19H32N6O7","Asn-Leu-Asn-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC(N)=O)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-7.22,-6.86,{"v":0.009900990101521788,"d":"0.01"},{"v":1.0000020065742876,"d":"1.00"},12,0,0,0.013,456.23,6,8,null,7,{"v":-2.6,"d":"-2.60"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":14.5,"d":"14.50"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"v":16.3,"d":"16.30"},{"$nulls":3},{"v":-7.24,"d":"-7.240"},{"v":-7.13,"d":"-7.130"},{"v":-7.09,"d":"-7.090"},0,"NLNP"]
[21397,456.26963,"C20H36N6O6","Asn-Lys-Val-Pro",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCCCN)C(N[C@@H](C(C)C)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-7.36,-8.87,{"v":0.9505500469987541,"d":"0.95"},{"v":0.9999993310976758,"d":"1.00"},13,0,0,0.013,456.27,6,8,null,10.2,{"v":7,"d":"7.00"},{"v":-2.6,"d":"-2.60"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.7,"d":"14.70"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},{"$nulls":4},{"v":-9.18,"d":"-9.180"},{"v":-8.75,"d":"-8.750"},-7.364,0,"NKVP"]
[21436,457.17435,"C17H27N7O6S","Asn-Met-Gly-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCSC)C(NCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-6.6,-8.41,{"v":0.018107254909115345,"d":"0.02"},{"v":1.0000830738671562,"d":"1.00"},14,1,0,0.015,457.17,7,8,null,7.2,{"v":6.4,"d":"6.40"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},{"$nulls":3},{"v":-7.3,"d":"-7.300"},{"v":-6.74,"d":"-6.740"},-7.435,0,"NMGH"]
[21464,457.29003,"C21H39N5O6","Ile-Lys-Thr-Pro",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCCCN)C(N[C@@H]([C@H](O)C)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-6.16,-7.8,{"v":1.077455945501701,"d":"1.08"},{"v":1.0000035084991836,"d":"1.00"},13,0,0,0.013,457.29,6,8,null,10.2,{"v":8.2,"d":"8.20"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.6,"d":"15.60"},{"v":16.9,"d":"16.90"},{"$nulls":3},{"v":-9.06,"d":"-9.060"},{"v":-8.24,"d":"-8.240"},-6.162,0,"IKTP"]
[21532,458.27136,"C17H34N10O5","Ala-Gly-Arg-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(NCC(N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-7.18,-12.33,{"v":2.0882881802888815,"d":"2.09"},{"v":0.9999974881198781,"d":"1.00"},15,0,0,{"v":0.02,"d":"0.020"},458.27,9,12,null,11.4,{"v":10.7,"d":"10.70"},{"v":8.1,"d":"8.10"},{"v":-2.7,"d":"-2.70"},{"v":-3.3,"d":"-3.30"},null,{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-11.65,"d":"-11.650"},{"v":-9.92,"d":"-9.920"},-8.593,0,"AGRR"]
[21571,459.18663,"C20H25N7O6","N5-methyltetrahydropteroylmonoglutamate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2045",{"$nulls":4},"CN1C(CNC2=CC=C(C=C2)C(=O)NC(CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2",-2.74,-2.93,{"v":4.0207438763862384E-5,"d":"0.00"},{"v":2.0078711557503977,"d":"2.01"},9,2,0,0.015,459.19,7,11,null,4.6,{"v":2.6,"d":"2.60"},{"v":-0.7,"d":"-0.70"},{"v":-6.5,"d":"-6.50"},null,null,{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":11.1,"d":"11.10"},{"v":20,"d":"20.00"},{"$nulls":4},{"v":-5.15,"d":"-5.150"},{"v":-7.74,"d":"-7.740"},-8.044,0]
[21596,459.24415,"C18H33N7O7","Ala-Lys-Asn-Gln",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCCCN)C(N[C@@H](CC(N)=O)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-9.73,-11.45,{"v":1.0524648266753491,"d":"1.05"},{"v":1.0000042485397287,"d":"1.00"},16,0,0,0.017,459.24,8,9,null,10.2,{"v":8.1,"d":"8.10"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.3,"d":"15.30"},{"v":15.6,"d":"15.60"},{"v":16,"d":"16.00"},null,null,{"v":-12.67,"d":"-12.670"},{"v":-11.74,"d":"-11.740"},-9.731,0,"AKNQ"]
[21657,460.19178,"C17H28N6O9","Glu-Gln-Gln-Gly",null,16,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCC(N)=O)C(NCC(O)=O)=O)=O)=O",-8.8,-8.59,{"v":0.11181577002776183,"d":"0.11"},{"v":1.9999946737197216,"d":"2.00"},16,0,0,0.017,460.19,8,10,null,8.1,{"v":-0.7,"d":"-0.70"},{"v":-1.3,"d":"-1.30"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":4,"d":"4.00"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.4,"d":"15.40"},{"$nulls":3},{"v":-10.04,"d":"-10.040"},{"v":-11.39,"d":"-11.390"},-12.137,0,"EQQG"]
[21663,460.20703,"C21H28N6O6","Ala-Ala-Tyr-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](C)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-4.68,-5.74,{"v":0.11496807896137809,"d":"0.11"},{"v":1.2403340103420257,"d":"1.24"},11,2,0,0.015,460.21,7,8,null,8.1,{"v":6.5,"d":"6.50"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":13.1,"d":"13.10"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},null,null,{"v":-5.6,"d":"-5.600"},{"v":-4.63,"d":"-4.630"},-4.878,0,"AAYH"]
[21728,460.31887,"C28H44O5","[ST hydrox] 3beta,6alpha-dihydroxy-11-acetoxy-24-nor-9,11-seco-cholest-7,22E-diene-9-one",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020680",{"$nulls":5},"HURHMFSVMAENRK-NQZWFRJXSA-N",{"$nulls":30},0]
[21782,461.21218,"C18H31N5O9","L-Ala-D-Glu-meso-A2pm-D-Ala",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1084",{"$nulls":3},"VFGFFQOPKZHQLZ-UHFFFAOYSA-M","CC(N)C(=O)NC(CCC(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(O)=O)C(O)=O",-8.06,-8.05,{"v":1,"d":"1.00"},{"v":2.9999955835391736,"d":"3.00"},15,0,0,0.017,461.21,8,11,null,{"v":9.6,"d":"9.60"},{"v":8.4,"d":"8.40"},{"$nulls":4},{"v":1.9,"d":"1.90"},{"v":3.2,"d":"3.20"},{"v":3.8,"d":"3.80"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,null,-9.51,{"v":-11.1,"d":"-11.10"},-12.002,0]
[21795,461.22787,"C28H29F2N3O","Pimozide",null,4,null,"Xenobiotics Drugs etc","KEGG","Glycerophosphoinositols",null,"C07566",{"$nulls":3},"2062-78-4",8212,1938,"YVUQSNJEYSNKRX-UHFFFAOYSA-N","Fc1ccc(cc1)C(CCCN1CCC(CC1)N1C(=O)Nc2ccccc12)c1ccc(F)cc1",5.83,2.34,{"v":0.2007600089131335,"d":"0.20"},{"v":1.2587669424250317E-4,"d":"0.00"},7,4,0,{"v":2E-3,"d":"0.002"},461.23,1,2,null,8.4,{"v":-4.5,"d":"-4.50"},{"$nulls":4},{"v":12.9,"d":"12.90"},{"$nulls":7},{"v":3.04,"d":"3.040"},{"v":4.8,"d":"4.800"},5.732,0]
[21837,462.09736,"C15H29O10P3","Farnesyl triphosphate",null,4,null,null,"KEGG_Metacyc",null,null,"C03115",null,null,"CPD-491",null,4980,null,"QIOOKVHMPPJVHS-YFVJMOTDSA-N","CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(=O)OP(O)(O)=O",3.19,-0.41,{"v":0,"d":"0.00"},{"v":3.975494313020382,"d":"3.98"},13,0,3,0.009,462.1,4,7,{"$nulls":7},{"v":0.9,"d":"0.90"},{"v":2.5,"d":"2.50"},{"v":3.3,"d":"3.30"},{"v":7.4,"d":"7.40"},{"$nulls":4},{"v":-3.5,"d":"-3.500"},{"v":-4.23,"d":"-4.230"},-5.477,0]
[21902,462.23392,"C20H30N8O5","His-Leu-Gly-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CC(C)C)C(NCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-5.35,-7.85,{"v":0.0432507905004079,"d":"0.04"},{"v":1.0001991848912233,"d":"1.00"},13,2,0,0.015,462.23,7,8,null,7.6,{"v":6.6,"d":"6.60"},{"v":6,"d":"6.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":3},{"v":-6.58,"d":"-6.580"},{"v":-5.35,"d":"-5.350"},-5.826,0,"HLGH"]
[21927,462.28422,"C24H38N4O5","Ala-Ile-Ile-Phe",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)=O)=O",-2.27,-1.14,{"v":0.10954936127804502,"d":"0.11"},{"v":0.9999985199044392,"d":"1.00"},13,1,0,0.011,462.28,5,6,null,8.09,-3.02,-4.83,{"$nulls":3},3.61,14.72,15.25,{"v":15.9,"d":"15.90"},{"$nulls":4},-2.21,-1.97,-1.441,0,"AIIF"]
[21962,463.18894,"C21H29N5O5S","Met-Trp-Gln",null,10,null,"Peptide(tri-)","Peptides","Hydrophobic peptide",{"$nulls":9},"CSCC[C@H](N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(N)=O)C(O)=O",-4.3,-3.67,{"v":0.11181576987811687,"d":"0.11"},{"v":0.9999989045539271,"d":"1.00"},13,2,0,0.013,463.19,6,6,null,8.1,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":14.8,"d":"14.80"},{"v":15.5,"d":"15.50"},{"v":15.9,"d":"15.90"},{"v":16.4,"d":"16.40"},{"$nulls":3},{"v":-4.28,"d":"-4.280"},{"v":-4.22,"d":"-4.220"},-3.965,0,"MWQ"]
[21994,463.22783,"C18H33N5O9","Glu-Lys-Thr-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H]([C@H](O)C)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-9.35,-9.87,{"v":1.0524648266766081,"d":"1.05"},{"v":1.9999973198165455,"d":"2.00"},16,0,0,0.019,463.23,9,11,null,10.2,{"v":8.1,"d":"8.10"},{"v":-2.9,"d":"-2.90"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":3.9,"d":"3.90"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.6,"d":"15.60"},{"$nulls":3},{"v":-9.36,"d":"-9.360"},{"v":-9.42,"d":"-9.420"},-10.275,0,"EKTS"]
[22058,464.1768,"C18H24N8O7","Asp-Gly-His-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(NCC(N[C@@H](CC1=CNC=N1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-9.88,-9.45,{"v":0.14465928622544538,"d":"0.14"},{"v":2.0001940866093344,"d":"2.00"},13,2,0,0.017,464.18,8,10,null,8.2,{"v":6.8,"d":"6.80"},{"v":6.2,"d":"6.20"},{"$nulls":3},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":15.1,"d":"15.10"},{"$nulls":3},{"v":-10.21,"d":"-10.210"},{"v":-10.01,"d":"-10.010"},-10.831,0,"DGHH"]
[22101,464.2417,"C18H36N6O6S","Cys-Lys-Lys-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-8.05,-12.92,{"v":1.961260019436117,"d":"1.96"},{"v":1.200759588806261,"d":"1.20"},17,0,0,0.019,464.24,9,9,null,10.6,{"v":10.1,"d":"10.10"},{"v":7.8,"d":"7.80"},{"v":-2.9,"d":"-2.90"},{"v":-9.6,"d":"-9.60"},null,{"v":3.3,"d":"3.30"},{"v":9.6,"d":"9.60"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"$nulls":4},{"v":-13.23,"d":"-13.230"},{"v":-11.21,"d":"-11.210"},-9.146,0,"CKKS"]
[22126,464.31379,"C27H44O6","3-Epiecdysone",null,4,null,"Biosynthesis of Secondary Metabolites","KEGG","Insect hormone biosynthesis","map00981+C16496","C16496",{"$nulls":6},"UPEZCKBFRMILAV-LVRQXCCVSA-N","CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CCC(C)(C)O)O",1.69,1.69,{"v":5.728044742612351e-12,"d":"0.00"},{"v":4.2173599870863111E-5,"d":"0.00"},5,0,0,0.011,464.3137891,5,6,null,-2.627362688,-2.822867255,-3.153288443,-3.156506776,-3.331696241,null,13.50704208,14.06516881,14.76735456,15.24784512,15.74469654,18.87237748,null,null,1.691,1.691,1.691,0,{"$nulls":9},"dme"]
[22183,465.23358,"C20H31N7O6","Asn-Val-Pro-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](C(C)C)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-5.52,-7.31,{"v":0.018107254909115345,"d":"0.02"},{"v":1.0000804175018532,"d":"1.00"},11,1,0,0.013,465.23,6,8,null,7.2,{"v":6.4,"d":"6.40"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16.1,"d":"16.10"},{"$nulls":3},{"v":-6.22,"d":"-6.220"},{"v":-5.66,"d":"-5.660"},-6.357,0,"NVPH"]
[22193,465.30904,"C26H43NO6","[ST trihydrox] N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-glycine",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Steroid conjugates ",null,null,"LMST05030001",null,null,"475-31-0",17687,null,"RFDAIACWWDREDC-FRVQLJSFSA-N",{"$nulls":30},0]
[22242,466.20636,"C21H30N4O8","Asp-Leu-Gly-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC(C)C)C(NCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-4.13,-3.92,{"v":0.1368068886032108,"d":"0.14"},{"v":2.240247102638415,"d":"2.24"},13,1,0,0.015,466.21,7,9,null,8.2,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":9.5,"d":"9.50"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,null,{"v":-5.39,"d":"-5.390"},{"v":-6.67,"d":"-6.670"},-7.509,0,"DLGY"]
[22300,467.11445,"C15H25N5O8S2","Glu-Asn-Cys-Cys",null,16,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(N)=O)C(N[C@@H](CS)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-7.17,-6.96,{"v":0.11181576977811687,"d":"0.11"},{"v":2.214061332336103,"d":"2.21"},14,0,0,0.019,467.11,9,9,null,8.1,{"v":-9.6,"d":"-9.60"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":3.8,"d":"3.80"},{"v":9.7,"d":"9.70"},{"v":10.3,"d":"10.30"},{"v":14.4,"d":"14.40"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},null,{"v":-8.46,"d":"-8.460"},{"v":-9.85,"d":"-9.850"},-10.678,0,"ENCC"]
[22325,467.24923,"C20H33N7O6","His-Lys-Pro-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CCCCN)C(N1[C@@H](CCC1)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-8.29,-10.99,{"v":0.9801929032908423,"d":"0.98"},{"v":1.0000804678389998,"d":"1.00"},13,1,0,0.015,467.25,7,9,null,10.2,{"v":7.6,"d":"7.60"},{"v":6.1,"d":"6.10"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"$nulls":4},{"v":-11.22,"d":"-11.220"},{"v":-9.97,"d":"-9.970"},-8.294,0,"HKPS"]
[22363,468.14924,"C19H24N4O10","Asp-Asp-Gly-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(NCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.64,-5.84,{"v":0.1368068886032108,"d":"0.14"},{"v":3.240246436122372,"d":"3.24"},13,1,0,0.017,468.15,8,11,null,8.2,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":2.9,"d":"2.90"},{"v":3.4,"d":"3.40"},{"v":4,"d":"4.00"},{"v":9.5,"d":"9.50"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.4,"d":"15.40"},null,{"v":-9.03,"d":"-9.030"},{"v":-11.86,"d":"-11.860"},{"v":-12.93,"d":"-12.930"},0,"DDGY"]
[22392,468.21549,"C20H32N6O5S","Met-Tyr-Arg",null,16,null,"Peptide(tri-)","Peptides","Basic peptide",{"$nulls":9},"CSCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O",-2.88,-5.84,{"v":1.10682889104243,"d":"1.11"},{"v":1.2402523975511808,"d":"1.24"},14,1,0,0.015,468.22,7,9,null,11.3,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"v":-6,"d":"-6.00"},null,null,{"v":3.4,"d":"3.40"},{"v":9.5,"d":"9.50"},{"v":14.8,"d":"14.80"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-5.18,"d":"-5.180"},{"v":-3.5,"d":"-3.500"},-2.878,0,"MYR"]
[22457,469.19211,"C18H27N7O8","Glu-Gln-Gly-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCC(N)=O)C(NCC(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-9.91,-9.04,{"v":0.13995919778647004,"d":"0.14"},{"v":2.0000737238979216,"d":"2.00"},15,1,0,0.017,469.19,8,10,null,8.2,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":4,"d":"4.00"},{"v":13.1,"d":"13.10"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},null,null,{"v":-10.15,"d":"-10.150"},{"v":-10.66,"d":"-10.660"},-11.376,0,"EQGH"]
[22488,470.13655,"C28H22O7","[Fv] Didymocalyxin B",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120331",{"$nulls":5},"SYJASFPLLHXQRX-VZZMMMTHSA-N",{"$nulls":30},0]
[22524,470.23114,"C20H34N6O5S","Ala-Leu-Met-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC(C)C)C(N[C@@H](CCSC)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-4.12,-5.17,{"v":0.11496807896137708,"d":"0.11"},{"v":1.0000807325824286,"d":"1.00"},14,1,0,0.013,470.23,6,7,null,8.1,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-5.04,"d":"-5.040"},{"v":-4.07,"d":"-4.070"},-4.207,0,"ALMH"]
[22588,471.23291,"C20H33N5O8","Asp-Leu-Gln-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(N)=O)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-5.67,-5.48,{"v":0.1368068887032098,"d":"0.14"},{"v":1.9999942612372354,"d":"2.00"},13,0,0,0.013,471.23,6,9,null,8.2,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":14.5,"d":"14.50"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-6.94,"d":"-6.940"},{"v":-8.31,"d":"-8.310"},-9.063,0,"DLQP"]
[22591,471.23291,"C20H33N5O8","Ile-Asp-Gln-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(O)=O)C(N[C@@H](CCC(N)=O)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-6.07,-5.74,{"v":0.1368068887032098,"d":"0.14"},{"v":1.9999921199262232,"d":"2.00"},13,0,0,0.013,471.23,6,9,null,8.2,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":4,"d":"4.00"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-7.45,"d":"-7.450"},{"v":-8.83,"d":"-8.830"},-9.321,0,"IDQP"]
[22656,472.22497,"C30H32O5","[Fv] Euchrenone a15",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140313",{"$nulls":5},"JAYQQVYKSWOWSK-UHFFFAOYSA-N",{"$nulls":30},0]
[22709,472.39165,"C31H52O3","[ST diethyl(3:0/3:0)] (5Z,7E)-(1S,3R)-26,27-diethyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020498",{"$nulls":5},"RKYCSEUXODRKTL-CYUGBHQCSA-N",{"$nulls":30},0]
[22723,473.17579,"C18H27N5O10","Glu-Asn-Asp-Pro",null,16,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(O)=O)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-7.51,-7.76,{"v":0.11181576977811687,"d":"0.11"},{"v":2.9999918024974543,"d":"3.00"},13,0,0,0.015,473.18,7,11,null,8.1,{"$nulls":5},{"v":3,"d":"3.00"},{"v":3.5,"d":"3.50"},{"v":4,"d":"4.00"},{"v":14.3,"d":"14.30"},{"v":15.1,"d":"15.10"},{"v":15.8,"d":"15.80"},null,null,{"v":-10.92,"d":"-10.920"},{"v":-13.67,"d":"-13.670"},-14.592,0,"ENDP"]
[22768,473.27103,"C18H35N9O6","Arg-Lys-Asn-Gly",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCCN)C(N[C@@H](CC(N)=O)C(NCC(O)=O)=O)=O)=O",-9.36,-14.24,{"v":1.9950131212643119,"d":"2.00"},{"v":1.0000006615562334,"d":"1.00"},17,0,0,0.019,473.27,9,11,null,11.3,{"v":10.2,"d":"10.20"},{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},null,null,{"v":3.2,"d":"3.20"},{"v":14.7,"d":"14.70"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":-15.22,"d":"-15.220"},{"v":-14.27,"d":"-14.270"},-12.124,0,"RKNG"]
[22830,474.23258,"C20H34N4O9","Ile-Leu-Asp-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-4.3,-4.75,{"v":0.1368068886032098,"d":"0.14"},{"v":2.9999363993540737,"d":"3.00"},15,0,0,0.015,474.23,7,10,null,8.2,{"$nulls":5},{"v":2.9,"d":"2.90"},{"v":3.7,"d":"3.70"},{"v":4.8,"d":"4.80"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},null,null,{"v":-8.28,"d":"-8.280"},{"v":-10.99,"d":"-10.990"},-11.443,0,"ILDD"]
[22855,474.26896,"C21H38N4O8","Glu-Leu-Leu-Thr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H]([C@H](O)C)C(O)=O)=O)=O)=O",-3.87,-3.7,{"v":0.11181576977911688,"d":"0.11"},{"v":1.9999954588049267,"d":"2.00"},15,0,0,0.015,474.27,7,9,null,8.1,{"v":-3,"d":"-3.00"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":3.9,"d":"3.90"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"v":16,"d":"16.00"},null,null,{"v":-5.11,"d":"-5.110"},{"v":-6.58,"d":"-6.580"},{"v":-7.37,"d":"-7.370"},0,"ELLT"]
[22889,475.11215,"C15H21N7O9S","5'-O-[N-(L-glutamyl)-sulfamoyl] adenosine",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1883",{"$nulls":4},"NC(CCC(O)=O)C(=O)NS(=O)(=O)OCC1OC(C(O)C1O)N1C=NC2=C(N)N=CN=C12",-6.74,-6.45,{"v":0.006398678621813541,"d":"0.01"},{"v":2.0003258765090504,"d":"2.00"},8,2,0,0.013,475.11,6,14,null,6.8,{"v":5.1,"d":"5.10"},{"v":3.3,"d":"3.30"},{"v":2.9,"d":"2.90"},{"v":-3.7,"d":"-3.70"},null,{"v":-7,"d":"-7.00"},{"v":2.4,"d":"2.40"},{"v":12.5,"d":"12.50"},{"v":14,"d":"14.00"},{"$nulls":4},{"v":-6.71,"d":"-6.710"},{"v":-7.3,"d":"-7.300"},-7.775,0]
[22922,475.22783,"C19H33N5O9","Asn-Glu-Ile-Thr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@H](O)C)C(O)=O)=O)=O)=O",-6.93,-6.61,{"v":0.011095688867429747,"d":"0.01"},{"v":1.9999960793962088,"d":"2.00"},15,0,0,0.017,475.23,8,10,null,7.05,-2.95,{"$nulls":4},3.34,3.97,14.28,{"v":14.8,"d":"14.80"},15.23,15.75,null,null,-8.31,-9.98,-10.333,0,"NEIT"]
[22989,476.20195,"C21H28N6O7","His-Phe-Ser-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CO)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.08,-7.5,{"v":0.03954384639360999,"d":"0.04"},{"v":1.00008442862243,"d":"1.00"},13,2,0,0.017,476.2,8,9,null,7.6,{"v":6.1,"d":"6.10"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":13.1,"d":"13.10"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"$nulls":3},{"v":-7.74,"d":"-7.740"},{"v":-6.9,"d":"-6.900"},{"v":-6.6,"d":"-6.600"},0,"HFSS"]
[23029,476.25294,"C18H36N8O5S","Ala-Lys-Cys-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCCCN)C(N[C@@H](CS)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-6.06,-11.5,{"v":2.068542387160174,"d":"2.07"},{"v":1.1368053767220878,"d":"1.14"},16,0,0,0.019,476.25,9,10,null,11.3,{"v":10.4,"d":"10.40"},{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"v":-9.6,"d":"-9.60"},null,{"v":3.4,"d":"3.40"},{"v":9.8,"d":"9.80"},{"v":15,"d":"15.00"},{"$nulls":5},{"v":-10.81,"d":"-10.810"},{"v":-8.7,"d":"-8.700"},-6.648,0,"AKCR"]
[23054,476.33242,"C29H48O3S","[ST (3:0/3:0/3:0)] (5Z,7E)-(1S,3R,20R)-24a,24b,24c-trihomo-9,10-seco-22-thia-5,7,10(19)-cholestatriene-1,3,25-triol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020426",{"$nulls":5},"WYCQGEUSAIKRHH-GEJQTTJQSA-N",{"$nulls":30},0]
[23114,477.23695,"C18H35N7O6S","Arg-Thr-Val-Cys",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H]([C@H](O)C)C(N[C@@H](C(C)C)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-8.09,-8.69,{"v":1.0543640643683385,"d":"1.05"},{"v":1.090909923758545,"d":"1.09"},14,0,0,0.019,477.24,9,10,null,11.3,{"v":7.8,"d":"7.80"},{"v":-2.9,"d":"-2.90"},{"v":-3,"d":"-3.00"},{"v":-9.6,"d":"-9.60"},null,{"v":3.3,"d":"3.30"},{"v":10,"d":"10.00"},{"v":14.6,"d":"14.60"},{"v":15.5,"d":"15.50"},{"$nulls":4},{"v":-9.6,"d":"-9.600"},{"v":-8.65,"d":"-8.650"},-8.087,0,"RTVC"]
[23121,477.25873,"C23H35N5O6","Ala-Lys-Pro-Tyr",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCCCN)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.61,-7.18,{"v":1.0640890487442303,"d":"1.06"},{"v":1.284747154810814,"d":"1.28"},12,1,0,0.013,477.26,6,8,null,10.3,{"v":8.1,"d":"8.10"},{"v":-3.5,"d":"-3.50"},{"v":-6,"d":"-6.00"},null,null,{"v":3.3,"d":"3.30"},{"v":9.4,"d":"9.40"},{"v":14.8,"d":"14.80"},{"v":15.5,"d":"15.50"},{"$nulls":4},{"v":-8.38,"d":"-8.380"},{"v":-7.5,"d":"-7.500"},-5.614,0,"AKPY"]
[23186,478.20973,"C19H34N4O8S","Ile-Met-Thr-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCSC)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-5.41,-5.01,{"v":0.13680688860446874,"d":"0.14"},{"v":1.999927510098742,"d":"2.00"},15,0,0,0.015,478.21,7,9,null,8.2,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":4.9,"d":"4.90"},{"v":14.2,"d":"14.20"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},null,null,{"v":-7,"d":"-7.000"},{"v":-8.26,"d":"-8.260"},-8.496,0,"IMTD"]
[23235,478.51137,"C33H66O","2-tritriacontanone",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-7904",{"$nulls":3},"NJPSQBXYMKTWBI-UHFFFAOYSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O",12.5,13.7,{"v":5.0118723362727144E-17,"d":"0.00"},{"v":2.5118864314464762E-11,"d":"0.00"},30,0,0,{"v":0,"d":"0.000"},478.51,0,1,null,-7.3,{"$nulls":5},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":13.7,"d":"13.700"},{"v":13.7,"d":"13.700"},13.699,0]
[23253,479.18723,"C18H33N5O6S2","Cys-Met-Val-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CCSC)C(N[C@@H](C(C)C)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-5.96,-5.07,{"v":0.05935094320276758,"d":"0.06"},{"v":1.0909093504375078,"d":"1.09"},15,0,0,0.015,479.19,7,7,null,7.8,{"v":-1,"d":"-1.00"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":10,"d":"10.00"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"v":16.1,"d":"16.10"},null,null,{"v":-5.94,"d":"-5.940"},{"v":-5.66,"d":"-5.660"},-5.356,0,"CMVQ"]
[23294,479.27438,"C23H37N5O6","Ile-Lys-Gly-Tyr",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCCCN)C(NCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.14,-6.74,{"v":1.089080167569007,"d":"1.09"},{"v":1.2847484487646952,"d":"1.28"},15,1,0,0.015,479.27,7,8,null,10.3,{"v":8.2,"d":"8.20"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":9.4,"d":"9.40"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-8.04,"d":"-8.040"},{"v":-7.12,"d":"-7.120"},-5.139,0,"IKGY"]
[23320,480.15348,"C18H32N4O5S3","Cys-Met-Met-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CCSC)C(N[C@@H](CCSC)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-4.74,-3.85,{"v":0.05935094310302671,"d":"0.06"},{"v":1.0909084250867471,"d":"1.09"},13,0,0,{"v":0.01,"d":"0.010"},480.15,5,6,null,7.8,{"v":-3.6,"d":"-3.60"},{"v":-5.1,"d":"-5.10"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.5,"d":"3.50"},{"v":10,"d":"10.00"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":4},{"v":-4.71,"d":"-4.710"},{"v":-4.46,"d":"-4.460"},-4.158,0,"CMMP"]
[23385,480.29881,"C29H40N2O4","Emetine",null,4,null,"Biosynthesis of Secondary Metabolites","KEGG","Indole and ipecac alkaloid biosynthesis","map00901+C09421","C09421",{"$nulls":3},"483-18-1",4781,834,"AUVVAXYIELKVAI-CKBKHPSWSA-N","CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc12",4.49,-2.21,{"v":0.8061618419583471,"d":"0.81"},{"v":0,"d":"0.00"},7,2,0,{"v":2E-3,"d":"0.002"},480.3,1,6,null,9.4,{"v":8,"d":"8.00"},{"v":-4.4,"d":"-4.40"},{"v":-4.9,"d":"-4.90"},{"v":-5.3,"d":"-5.30"},{"$nulls":9},{"v":-1.15,"d":"-1.150"},{"v":1.82,"d":"1.820"},3.918,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[23419,481.18088,"C20H27N5O9","Ala-Asn-Asp-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-6.27,-6.68,{"v":0.11181576977811787,"d":"0.11"},{"v":2.2402520268542054,"d":"2.24"},13,1,0,0.017,481.18,8,10,null,8.1,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3,"d":"3.00"},{"v":3.8,"d":"3.80"},{"v":9.5,"d":"9.50"},{"v":14.3,"d":"14.30"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},null,null,{"v":-9.36,"d":"-9.360"},{"v":-10.39,"d":"-10.390"},{"v":-10.14,"d":"-10.140"},0,"ANDY"]
[23452,481.28045,"C22H44NO8P","[PC acetyl(12:0)] 1-dodecanoyl-2-acetyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010443",{"$nulls":5},"IGUSRVYUJQRZAP-OAQYLSRUSA-N",{"$nulls":30},0]
[23515,482.21991,"C22H34N4O6S","Met-Phe-Val-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCSC)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](C(C)C)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-4.61,-3.39,{"v":0.1118157697795017,"d":"0.11"},{"v":1.000002342786734,"d":"1.00"},14,1,0,0.012,482.22,6,7,null,8.1,{"v":-2.9,"d":"-2.90"},{"v":-3.9,"d":"-3.90"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-4.55,"d":"-4.550"},{"v":-4.22,"d":"-4.220"},-3.618,0,"MFVS"]
[23559,483.20776,"C19H29N7O8","Glu-Ala-Gln-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](C)C(N[C@@H](CCC(N)=O)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-9.23,-8.39,{"v":0.13995919778647004,"d":"0.14"},{"v":2.000073397931068,"d":"2.00"},15,1,0,0.017,483.21,8,10,null,8.2,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":4,"d":"4.00"},{"v":13.1,"d":"13.10"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},null,null,{"v":-9.49,"d":"-9.490"},{"v":-10.07,"d":"-10.070"},-10.806,0,"EAQH"]
[23584,483.46515,"C30H61NO3","Cer(d18:0/12:0)",null,4,null,"Lipids: Sphingolipids","HMDB",{"$nulls":4},"HMDB11758",{"$nulls":4},"UHWYQXNZIBLESO-URLMMPGGSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC",9.29,9.29,{"v":1.0025848921924577E-9,"d":"0.00"},{"v":4.6621315238902561E-6,"d":"0.00"},27,0,0,0.006,483.47,3,3,null,null,{"v":-2.8,"d":"-2.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":14.4,"d":"14.40"},{"v":15.2,"d":"15.20"},{"v":16.3,"d":"16.30"},{"$nulls":5},{"v":9.29,"d":"9.290"},{"v":9.29,"d":"9.290"},9.293,0]
[23640,484.28701,"C19H36N10O5","Arg-Gly-Pro-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(NCC(N1[C@@H](CCC1)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-7.2,-12.06,{"v":2.0469443603389683,"d":"2.05"},{"v":0.9999968377323398,"d":"1.00"},14,0,0,0.017,484.29,8,12,null,11.6,{"v":11,"d":"11.00"},{"v":7.8,"d":"7.80"},{"v":-2.7,"d":"-2.70"},{"v":-3.3,"d":"-3.30"},null,{"v":3.5,"d":"3.50"},{"$nulls":7},{"v":-11.12,"d":"-11.120"},{"v":-9.43,"d":"-9.430"},-8.622,0,"RGPR"]
[23651,484.35526,"C31H48O4","[ST dimethyl(3:0/3:0/4:0)] (5Z,7E)-(1S,3R,22R)-26,27-dimethyl-24a,24b-dihomo-9,10-seco-5,7,10(19)-cholestatrien-23-yne-1,3,22,25-tetrol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020488",{"$nulls":5},"BXFICNZRUGMDBE-KWNKPGOASA-N",{"$nulls":30},0]
[23695,485.33257,"C22H43N7O5","Ile-Val-Val-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](C(C)C)C(N[C@@H](C(C)C)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-2.17,-5.29,{"v":1.131820009867522,"d":"1.13"},{"v":1.0000001104577196,"d":"1.00"},15,0,0,0.014,485.33,7,9,null,11.3,{"v":8.2,"d":"8.20"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":4},{"v":-4.68,"d":"-4.680"},{"v":-3,"d":"-3.000"},-2.205,0,"IVVR"]
[23758,486.27463,"C25H43O7P","PA(20:4(5Z,8Z,11Z,14Z)e/2:0)",null,4,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB11156",{"$nulls":4},"LTIFQHVEGFEXBJ-NTNVCBRRSA-N","CCCCCC=CCC=CCC=CCC=CCCCCOC[C@H](COP(O)(O)=O)OC(C)=O",6.11,4.14,{"v":7.953282347242192e-14,"d":"0.00"},{"v":1.998008690876649,"d":"2.00"},22,0,1,0.004,486.27,2,5,null,-4.1,{"v":-7,"d":"-7.00"},{"$nulls":4},{"v":1.3,"d":"1.30"},{"v":6.3,"d":"6.30"},{"$nulls":6},{"v":3.68,"d":"3.680"},{"v":2.66,"d":"2.660"},1.541,0]
[23783,486.32782,"C21H42N8O5","Ile-Lys-Ala-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCCCN)C(N[C@@H](C)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-4.27,-10.22,{"v":2.0734906598822898,"d":"2.07"},{"v":0.9999992725367504,"d":"1.00"},17,0,0,0.016,486.33,8,10,null,11.4,{"v":10.2,"d":"10.20"},{"v":8.2,"d":"8.20"},{"v":-3,"d":"-3.00"},null,null,{"v":3.4,"d":"3.40"},{"v":14.8,"d":"14.80"},{"v":15.7,"d":"15.70"},{"$nulls":5},{"v":-9.61,"d":"-9.610"},{"v":-7.52,"d":"-7.520"},-5.337,0,"IKAR"]
[23820,487.25029,"C18H33N9O7","Arg-Gln-Gln-Gly",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCC(N)=O)C(NCC(O)=O)=O)=O)=O",-10.85,-11.89,{"v":1.0543640643670795,"d":"1.05"},{"v":1.0000033020241887,"d":"1.00"},17,0,0,0.018,487.25,9,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"$nulls":4},{"v":-12.85,"d":"-12.850"},{"v":-12.39,"d":"-12.390"},-11.638,0,"RQQG"]
[23850,487.3006,"C22H41N5O7","Ile-Leu-Lys-Asp",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](CCCCN)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-8.34,-6.89,{"v":1.0774559455004422,"d":"1.08"},{"v":1.9999217732994936,"d":"2.00"},17,0,0,0.014,487.3,7,9,null,10.2,{"v":8.2,"d":"8.20"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":4.9,"d":"4.90"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-8.19,"d":"-8.190"},{"v":-8.35,"d":"-8.350"},-8.287,0,"ILKD"]
[23915,488.2417,"C20H36N6O6S","Asn-Lys-Met-Pro",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-7.6,-9.12,{"v":0.9505500469987541,"d":"0.95"},{"v":1.000000498107002,"d":"1.00"},15,0,0,0.012,488.24,6,8,null,10.2,{"v":7,"d":"7.00"},{"v":-2.6,"d":"-2.60"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.6,"d":"14.60"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},{"$nulls":4},{"v":-9.46,"d":"-9.460"},{"v":-9,"d":"-9.000"},{"v":-7.6,"d":"-7.600"},0,"NKMP"]
[23945,488.29585,"C21H40N6O7","Gln-Leu-Lys-Thr",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CCCCN)C(N[C@@H]([C@H](O)C)C(O)=O)=O)=O)=O",-7.31,-9.27,{"v":1.0142366130158058,"d":"1.01"},{"v":1.0000028854023908,"d":"1.00"},17,0,0,0.016,488.3,8,9,null,10.2,{"v":7.9,"d":"7.90"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"v":16,"d":"16.00"},{"$nulls":3},{"v":-9.73,"d":"-9.730"},{"v":-8.14,"d":"-8.140"},{"v":-7.31,"d":"-7.310"},0,"QLKT"]
[23982,489.20709,"C19H31N5O10","Glu-Leu-Asn-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-6.52,-6.67,{"v":0.11181576977811687,"d":"0.11"},{"v":2.999919850951676,"d":"3.00"},16,0,0,0.016,489.21,8,11,null,8.1,{"$nulls":5},{"v":3,"d":"3.00"},{"v":3.8,"d":"3.80"},{"v":4.9,"d":"4.90"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},null,null,{"v":-8.97,"d":"-8.970"},{"v":-11.91,"d":"-11.910"},-13.526,0,"ELND"]
[24041,489.32748,"C21H43N7O6","Lys-Lys-Lys-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.35,-16.15,{"v":2.8665649919874663,"d":"2.87"},{"v":0.9999996617725051,"d":"1.00"},20,0,0,0.018,489.33,9,10,null,10.7,{"v":10.2,"d":"10.20"},{"v":9.7,"d":"9.70"},{"v":8.1,"d":"8.10"},{"v":-2.9,"d":"-2.90"},null,{"v":3.3,"d":"3.30"},{"v":14.9,"d":"14.90"},{"v":15.4,"d":"15.40"},{"$nulls":5},{"v":-16.73,"d":"-16.730"},{"v":-14.29,"d":"-14.290"},-10.556,0,"KKKS"]
[24049,490.17085,"C23H30N4O4S2","BMS-268770",null,4,null,null,"KEGG",null,null,"C14123",{"$nulls":6},"FDWQSLRDIBRKEI-UHFFFAOYSA-N","CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3ccc(CNC(CO)CO)cc3)s2)o1",2.31,-0.92,{"v":0.33386057960064525,"d":"0.33"},{"v":0.019564697237925522,"d":"0.02"},12,3,0,0.008,490.17,4,6,null,8.7,{"v":0.6,"d":"0.60"},{"v":-0.7,"d":"-0.70"},{"v":-2.8,"d":"-2.80"},{"v":-2.8,"d":"-2.80"},null,{"v":10.7,"d":"10.70"},{"v":14.7,"d":"14.70"},{"v":15.4,"d":"15.40"},{"$nulls":5},{"v":-0.59,"d":"-0.590"},{"v":1.03,"d":"1.030"},{"v":2.14,"d":"2.140"},0]
[24114,490.27511,"C20H38N6O8","Asp-Lys-Lys-Thr",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H]([C@H](O)C)C(O)=O)=O)=O)=O",-10.3,-11.97,{"v":1.9943376887943773,"d":"1.99"},{"v":1.9999955653082162,"d":"2.00"},18,0,0,0.018,490.28,9,11,null,10.5,{"v":9.9,"d":"9.90"},{"v":8.2,"d":"8.20"},{"v":-3,"d":"-3.00"},null,null,{"v":3.1,"d":"3.10"},{"v":3.7,"d":"3.70"},{"v":14.8,"d":"14.80"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-11.53,"d":"-11.530"},{"v":-10.96,"d":"-10.960"},-10.304,0,"DKKT"]
[24125,490.34807,"C30H50O3S","[ST diethyl(3:0/3:0)] (5Z,7E)-(1S,3R)-26,27-diethyl-9,10-seco-22-thia-5,7,10(19)-cholestatriene-1,3,25-triol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020466",{"$nulls":5},"DHHHZPHUXCNBHF-ITTRCMFSSA-N",{"$nulls":30},0]
[24181,491.24137,"C20H37N5O7S","Asp-Lys-Met-Val",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-6.22,-6.69,{"v":1.0774559455004422,"d":"1.08"},{"v":1.999995447938945,"d":"2.00"},17,0,0,0.014,491.24,7,9,null,10.2,{"v":8.2,"d":"8.20"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":3.8,"d":"3.80"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-6.22,"d":"-6.220"},{"v":-6.27,"d":"-6.270"},-7.075,0,"DKMV"]
[24221,492.16385,"C17H28N6O9S","Glu-Asn-Cys-Gln",null,16,null,"Peptide(tetra-)","Peptides","Acidic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(N)=O)C(N[C@@H](CS)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-8.39,-8.18,{"v":0.11181576987811687,"d":"0.11"},{"v":2.0909068345714714,"d":"2.09"},16,0,0,0.018,492.16,9,10,null,8.1,{"v":-1,"d":"-1.00"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":3.8,"d":"3.80"},{"v":10,"d":"10.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.4,"d":"15.40"},null,null,{"v":-9.68,"d":"-9.680"},{"v":-11.06,"d":"-11.060"},-11.852,0,"ENCQ"]
[24248,492.22201,"C23H32N4O8","Glu-Phe-Thr-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H]([C@H](O)C)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-4.53,-4.34,{"v":0.1118157697793758,"d":"0.11"},{"v":1.9999975856638796,"d":"2.00"},12,1,0,0.012,492.22,6,9,null,8.1,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":3.9,"d":"3.90"},{"v":14.3,"d":"14.30"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16.8,"d":"16.80"},null,null,{"v":-5.79,"d":"-5.790"},{"v":-7.19,"d":"-7.190"},{"v":-7.95,"d":"-7.950"},0,"EFTP"]
[24313,493.20288,"C19H35N5O6S2","Cys-Leu-Met-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CC(C)C)C(N[C@@H](CCSC)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-5.62,-4.72,{"v":0.05935094320276758,"d":"0.06"},{"v":1.0909094020998962,"d":"1.09"},16,0,0,0.014,493.2,7,7,null,7.8,{"v":-1,"d":"-1.00"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":10,"d":"10.00"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},{"v":16.1,"d":"16.10"},null,null,{"v":-5.6,"d":"-5.600"},{"v":-5.31,"d":"-5.310"},-4.989,0,"CLMQ"]
[24346,493.26488,"C22H35N7O6","Ala-Phe-Thr-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H]([C@H](O)C)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-4.25,-7.36,{"v":1.105545757438942,"d":"1.11"},{"v":1.0000040751185886,"d":"1.00"},14,1,0,0.016,493.26,8,10,null,11.2,{"v":8.1,"d":"8.10"},{"v":-2.9,"d":"-2.90"},{"v":-3,"d":"-3.00"},null,null,{"v":3.4,"d":"3.40"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"$nulls":4},{"v":-6.68,"d":"-6.680"},{"v":-4.99,"d":"-4.990"},-4.271,0,"AFTR"]
[24380,494.17882,"C24H30O11","Harpagoside",null,4,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C09783","LMPR0102070010",null,null,"19210-12-9",565326,41155,"KVRQGMOSZKPBNS-FMHLWDFHSA-N","C[C@@]1(C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)OC(=O)\\C=C\\c1ccccc1",-0.89,-0.89,{"v":2.151428339770612e-12,"d":"0.00"},{"v":1.0112139430482777E-3,"d":"0.00"},7,1,0,0.012,494.18,6,10,null,-3,{"v":-3.3,"d":"-3.30"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":12.1,"d":"12.10"},{"v":12.8,"d":"12.80"},{"v":13.3,"d":"13.30"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},null,null,{"v":-0.89,"d":"-0.890"},{"v":-0.89,"d":"-0.890"},-0.887,0]
[24442,494.34095,"C33H42N4","Auricularine",null,4,null,null,"KEGG",null,null,"C09043",{"$nulls":3},"73706-32-8",null,null,"RTHNIWHULJBNTJ-BXFVMDGOSA-N","CN(C)CCc1c(nc2ccccc12)[C@@H]1[C@@H]2[C@H](C=C(C)CC2(C)C)[C@]23Nc4ccccc4[C@]12CCN3C",5.79,-1.65,{"v":0.6166705204824193,"d":"0.62"},{"v":2.5118801219519865E-6,"d":"0.00"},4,2,0,{"v":2E-3,"d":"0.002"},493.33,1,4,null,9.1,{"v":7.8,"d":"7.80"},{"v":3.9,"d":"3.90"},{"v":-0.4,"d":"-0.40"},null,null,{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":0.26,"d":"0.260"},{"v":3.57,"d":"3.570"},5.438,0]
[24471,495.20776,"C20H29N7O8","Glu-Asn-Pro-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(N)=O)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-9.27,-8.31,{"v":0.13995919778647004,"d":"0.14"},{"v":2.00007711233862,"d":"2.00"},13,1,0,0.014,495.21,7,10,null,8.2,{"v":6.5,"d":"6.50"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":3.7,"d":"3.70"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"$nulls":3},{"v":-9.55,"d":"-9.550"},{"v":-10.12,"d":"-10.120"},-10.825,0,"ENPH"]
[24512,495.2961,"C23H46NO8P","[PE (9:0)] 1,2-dinonanoyl-sn-glycero-3-phosphoethanolamine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010285",{"$nulls":5},"LLHCULZCDVFEMO-UHFFFAOYSA-N",{"$nulls":30},0]
[24567,496.23556,"C23H36N4O6S","Ile-Val-Cys-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](C(C)C)C(N[C@@H](CS)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-3.36,-2.03,{"v":0.1368068886032108,"d":"0.14"},{"v":1.3583354062553472,"d":"1.36"},13,1,0,0.014,496.24,7,7,null,8.2,{"v":-6,"d":"-6.00"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.4,"d":"9.40"},{"v":10.1,"d":"10.10"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16,"d":"16.00"},null,null,{"v":-3.31,"d":"-3.310"},{"v":-2.87,"d":"-2.870"},-2.318,0,"IVCY"]
[24579,496.25331,"C23H36N4O8","Ile-Thr-Thr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@H](O)C)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.62,-4.26,{"v":0.13680688860572868,"d":"0.14"},{"v":1.2402634416667375,"d":"1.24"},13,1,0,0.016,496.25,8,9,null,8.2,{"v":-2.9,"d":"-2.90"},{"v":-2.9,"d":"-2.90"},{"v":-6,"d":"-6.00"},null,null,{"v":3.2,"d":"3.20"},{"v":9.5,"d":"9.50"},{"v":14.1,"d":"14.10"},{"v":14.6,"d":"14.60"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"v":16,"d":"16.00"},null,{"v":-5.57,"d":"-5.570"},{"v":-5.08,"d":"-5.080"},-4.473,0,"ITTY"]
[24644,497.27537,"C22H44NO9P","[PS (16:0)] 1-hexadecanoyl-sn-glycero-3-phosphoserine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoserines",null,null,"LMGP03050002",{"$nulls":5},"XIVOBOJQPNEUSC-UXHICEINSA-N",{"$nulls":30},0]
[24651,498.09003,"C17H19N6O10P","2,3-dihydroxybenzohydroxamoyl adenylate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2332",{"$nulls":4},"NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)ONC(=O)C2=C(O)C(O)=CC=C2)C(O)C1O",-3.7,-3.83,{"v":1.2639373031560585E-4,"d":"0.00"},{"v":1.868437425230374,"d":"1.87"},7,3,1,0.014,498.09,7,12,null,5.1,{"v":2.7,"d":"2.70"},{"v":1.2,"d":"1.20"},{"v":-3.8,"d":"-3.80"},{"v":-6.3,"d":"-6.30"},null,{"v":-7,"d":"-7.00"},{"v":8.2,"d":"8.20"},{"v":11.3,"d":"11.30"},{"v":12.6,"d":"12.60"},{"v":14.2,"d":"14.20"},{"$nulls":3},{"v":-3.25,"d":"-3.250"},{"v":-3.2,"d":"-3.200"},-4.008,0]
[24711,498.34978,"C35H46O2","[PR] Neurosporaxanthin",null,4,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C08607","LMPR01070206",null,null,"2468-88-4",null,41496,"UGJYMKZYSUMAKJ-ZGMBEONKSA-N","CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C(=O)O)/C)/C",9.06,9.04,{"v":0,"d":"0.00"},{"v":0.9999116572110784,"d":"1.00"},11,0,0,{"v":2E-3,"d":"0.002"},498.3497807,1,2,{"$nulls":7},4.946209474,{"$nulls":7},{"v":8.4,"d":"8.400"},{"v":6.64,"d":"6.640"},5.644,0,null,"Neurosporaxanthin"]
[24747,499.25769,"C21H37N7O5S","Ile-Lys-Cys-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCCCN)C(N[C@@H](CS)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-6.14,-8.99,{"v":1.1016726939042154,"d":"1.10"},{"v":1.1368865146438016,"d":"1.14"},16,1,0,0.016,499.26,8,8,null,10.4,{"v":8.2,"d":"8.20"},{"v":6.5,"d":"6.50"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.1,"d":"3.10"},{"v":9.8,"d":"9.80"},{"v":13.1,"d":"13.10"},{"v":14.9,"d":"14.90"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-9.88,"d":"-9.880"},{"v":-7.55,"d":"-7.550"},-6.135,0,"IKCH"]
[24802,500.23833,"C24H32N6O6","Ala-Trp-Gln-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CCC(N)=O)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-5.91,-4.69,{"v":0.11181576987811687,"d":"0.11"},{"v":1.000000699486992,"d":"1.00"},11,2,0,0.012,500.24,6,7,null,8.1,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":14.6,"d":"14.60"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},{"v":16.4,"d":"16.40"},{"$nulls":3},{"v":-5.85,"d":"-5.850"},{"v":-5.49,"d":"-5.490"},-4.896,0,"AWQP"]
[24843,501.16418,"C18H27N7O8S","Glu-Asn-Cys-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(N)=O)C(N[C@@H](CS)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-9.52,-8.58,{"v":0.13995919778647004,"d":"0.14"},{"v":2.0909847421906362,"d":"2.09"},15,1,0,0.018,501.16,9,10,null,8.2,{"v":6.5,"d":"6.50"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":3.8,"d":"3.80"},{"v":10,"d":"10.00"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"v":15.2,"d":"15.20"},null,null,{"v":-9.8,"d":"-9.800"},{"v":-10.34,"d":"-10.340"},{"v":-11.09,"d":"-11.090"},0,"ENCH"]
[24872,501.27986,"C22H39N5O8","Glu-Ile-Gln-Ile",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CCC(N)=O)C(N[C@@H]([C@@H](C)CC)C(O)=O)=O)=O)=O",-4.34,-4.16,{"v":0.12377068117858332,"d":"0.12"},{"v":1.9999910933090095,"d":"2.00"},17,0,0,0.014,501.28,7,9,null,8.15,-0.96,{"$nulls":4},3.34,4.05,14.52,{"v":15,"d":"15.00"},15.43,15.96,null,null,-5.56,-6.98,-7.743,0,"EIQI"]
[24910,502.1839,"C26H30O10","[Fv] Flavaprin",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140229",{"$nulls":5},"BMYUIXRQCPBGKG-SKSDNVLZSA-N",{"$nulls":30},0]
[24968,502.28635,"C20H38N8O7","Arg-Thr-Val-Gln",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H]([C@H](O)C)C(N[C@@H](C(C)C)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-8.82,-9.9,{"v":1.0530809307635927,"d":"1.05"},{"v":1.0000031853227145,"d":"1.00"},16,0,0,0.018,502.29,9,11,null,11.2,{"v":7.8,"d":"7.80"},{"v":-2.9,"d":"-2.90"},{"v":-3,"d":"-3.00"},null,null,{"v":3.3,"d":"3.30"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.7,"d":"15.70"},{"$nulls":4},{"v":-10.87,"d":"-10.870"},{"v":-10.41,"d":"-10.410"},-9.622,0,"RTVQ"]
[25001,503.21285,"C22H29N7O7","Ala-Trp-Asn-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(N)=O)C(O)=O)=O)=O)=O",-8.07,-6.81,{"v":0.11181576977811687,"d":"0.11"},{"v":1.000004963201373,"d":"1.00"},13,2,0,0.016,503.21,8,8,null,8.1,{"$nulls":5},{"v":3.2,"d":"3.20"},{"v":14.4,"d":"14.40"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},{"v":16,"d":"16.00"},null,null,{"v":-8.03,"d":"-8.030"},{"v":-7.54,"d":"-7.540"},-6.908,0,"AWNN"]
[25042,503.27036,"C20H37N7O8","Ile-Thr-Asp-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC(O)=O)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-7.89,-8.17,{"v":1.131820009867522,"d":"1.13"},{"v":1.9999968981409164,"d":"2.00"},16,0,0,0.018,503.27,9,12,null,11.3,{"v":8.2,"d":"8.20"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3,"d":"3.00"},{"v":3.7,"d":"3.70"},{"v":14.6,"d":"14.60"},{"v":15.4,"d":"15.40"},{"$nulls":4},{"v":-7.9,"d":"-7.900"},{"v":-7.94,"d":"-7.940"},-8.465,0,"ITDR"]
[25093,504.16904,"C18H32O16","Panose",{"$nulls":4},"KEGG",null,null,"C00713",{"$nulls":3},"33401-87-5",7912,null,"OWEGMIWEEQEYGQ-UCFFOQEWSA-N","OC[C@H]1O[C@H](OCC2O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",-6.47,-6.47,{"v":9.756598788208412e-13,"d":"0.00"},{"v":0.007865074442368798,"d":"0.01"},7,0,0,0.022,504.17,11,16,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":11.2,"d":"11.20"},{"v":12,"d":"12.00"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":13.8,"d":"13.80"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":-6.47,"d":"-6.470"},{"v":-6.47,"d":"-6.470"},-6.477,0]
[25109,504.18247,"C19H32N6O6S2","His-Met-Met-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CCSC)C(N[C@@H](CCSC)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-6.32,-6.7,{"v":0.03954384639360999,"d":"0.04"},{"v":1.000081070755734,"d":"1.00"},16,1,0,0.014,504.18,7,8,null,7.6,{"v":6.1,"d":"6.10"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-6.88,"d":"-6.880"},{"v":-6.16,"d":"-6.160"},-5.906,0,"HMMS"]
[25148,504.24448,"C22H32N8O6","Arg-Trp-Gly-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(NCC(N[C@@H](CO)C(O)=O)=O)=O)=O",-7.82,-8.97,{"v":1.0543640643683385,"d":"1.05"},{"v":1.0000007240738658,"d":"1.00"},14,2,0,0.018,504.24,9,10,null,11.3,{"v":7.8,"d":"7.80"},{"v":-2.9,"d":"-2.90"},{"v":-3,"d":"-3.00"},null,null,{"v":3.1,"d":"3.10"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"$nulls":5},{"v":-9.98,"d":"-9.980"},{"v":-9.39,"d":"-9.390"},{"v":-8.61,"d":"-8.610"},0,"RWGS"]
[25200,505.1948,"C25H31NO10","Alangiside",{"$nulls":3},"Biosynthesis of Secondary Metabolites","KEGG","Indole and ipecac alkaloid biosynthesis","map00901+C09330","C09330",{"$nulls":3},"34482-51-4",2538,null,"BCYNGTTVQNJTCV-MDXCLUIBSA-N","COc1cc2CCN3[C@H](C[C@H]4[C@@H](C=C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C4C3=O)c2cc1O",-0.51,-0.52,{"v":1.2589410193790251E-7,"d":"0.00"},{"v":0.13750552090003387,"d":"0.14"},5,1,0,{"v":0.01,"d":"0.010"},505.19,5,10,null,2.1,{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":9.8,"d":"9.80"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":3},{"v":-0.51,"d":"-0.510"},{"v":-0.51,"d":"-0.510"},-0.568,0]
[25241,505.25365,"C24H35N5O7","Gln-Val-Pro-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](C(C)C)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.37,-4.27,{"v":0.0735875562175746,"d":"0.07"},{"v":1.2402536539718418,"d":"1.24"},12,1,0,0.012,505.25,6,8,null,7.9,{"v":-1,"d":"-1.00"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16.1,"d":"16.10"},{"$nulls":3},{"v":-5.35,"d":"-5.350"},{"v":-4.9,"d":"-4.900"},-4.514,0,"QVPY"]
[25273,506.01173,"C10H17N6O12P3","3'-amino-3'-deoxyATP",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-10100",{"$nulls":3},"FVGNJWDZZCJDML-HOGMLXFGSA-L","NC1C(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)OC(C1O)N1C=NC2=C1N=CN=C2N",-5.8,-6.22,{"v":0.6132652087275072,"d":"0.61"},{"v":3.9754957940232436,"d":"3.98"},8,2,3,0.014,506.01,7,14,null,9.2,{"v":5.1,"d":"5.10"},{"v":3.4,"d":"3.40"},{"v":-7,"d":"-7.00"},null,null,{"v":0.9,"d":"0.90"},{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":7.4,"d":"7.40"},{"$nulls":4},{"v":-4.54,"d":"-4.540"},{"v":-4.31,"d":"-4.310"},-4.444,0]
[25332,506.25966,"C22H42N4O5S2","Ile-Leu-Met-Met",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](CCSC)C(N[C@@H](CCSC)C(O)=O)=O)=O)=O",-2.81,-1.57,{"v":0.13680688860402926,"d":"0.14"},{"v":0.9999988036487177,"d":"1.00"},17,0,0,{"v":0.01,"d":"0.010"},506.26,5,6,null,8.2,{"v":-3.1,"d":"-3.10"},{"v":-4.6,"d":"-4.60"},{"$nulls":3},{"v":3.6,"d":"3.60"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":4},{"v":-2.73,"d":"-2.730"},{"v":-2.51,"d":"-2.510"},-1.887,0,"ILMM"]
[25373,507.19653,"C22H29N5O9","Asn-Asp-Pro-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC(O)=O)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-6.26,-5.97,{"v":9.900990099010902E-3,"d":"0.01"},{"v":2.240247627729899,"d":"2.24"},12,1,0,0.014,507.2,7,10,null,7,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":9.5,"d":"9.50"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.9,"d":"15.90"},null,null,{"v":-7.6,"d":"-7.600"},{"v":-9.25,"d":"-9.250"},-9.808,0,"NDPY"]
[25398,507.23291,"C23H33N5O8","Asn-Leu-Phe-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-4.92,-4.71,{"v":0.009900990099009901,"d":"0.01"},{"v":1.999902556330723,"d":"2.00"},15,1,0,0.014,507.23,7,9,null,7,{"$nulls":5},{"v":3.3,"d":"3.30"},{"v":5,"d":"5.00"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"v":16.2,"d":"16.20"},null,null,{"v":-5.74,"d":"-5.740"},{"v":-7.37,"d":"-7.370"},-8.314,0,"NLFD"]
[25440,507.99099,"C9H15N6O13P3","2'-azido-dCTP",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1391",{"$nulls":3},"HWSNFUNJICGTGY-RNMRRNDGSA-J","NC1=NC(=O)N(C=C1)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C1N=[N+]=[N-]",-3.07,-6.07,{"v":1.0000000031624772,"d":"1.00"},{"v":5.975507600144102,"d":"5.98"},9,1,3,0.012,507.99,6,14,1,0.5,{"v":-3.7,"d":"-3.70"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.1,"d":"1.10"},{"v":2.5,"d":"2.50"},{"v":3.3,"d":"3.30"},{"v":4.7,"d":"4.70"},{"v":7.4,"d":"7.40"},{"v":13.2,"d":"13.20"},{"v":15.5,"d":"15.50"},null,{"v":-9.52,"d":"-9.520"},{"v":-10.47,"d":"-10.470"},{"v":-11.73,"d":"-11.730"},0]
[25494,508.27194,"C25H40N4O5S","Leu-Met-Phe-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(C)C)C(N[C@@H](CCSC)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-2.18,-1.01,{"v":0.11181576977871806,"d":"0.11"},{"v":0.9999986153894497,"d":"1.00"},15,1,0,{"v":0.01,"d":"0.010"},508.27,5,6,null,8.1,{"v":-3.3,"d":"-3.30"},{"v":-4,"d":"-4.00"},{"$nulls":3},{"v":3.6,"d":"3.60"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16,"d":"16.00"},{"$nulls":4},{"v":-2.11,"d":"-2.110"},{"v":-1.88,"d":"-1.880"},-1.318,0,"LMFV"]
[25531,509.21218,"C22H31N5O9","Glu-Phe-Thr-Asn",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC(N)=O)C(O)=O)=O)=O)=O",-6.35,-6.13,{"v":0.1118157697793758,"d":"0.11"},{"v":2.000001972505625,"d":"2.00"},15,1,0,0.016,509.21,8,10,null,8.1,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":14.1,"d":"14.10"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,null,{"v":-7.63,"d":"-7.630"},{"v":-8.94,"d":"-8.940"},-9.673,0,"EFTN"]
[25572,509.31175,"C24H48NO8P","[PC (8:0/8:0)] 2,3-dioctanoyl-sn-glycero-1-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011252",{"$nulls":5},"YHIXRNNWDBPKPW-QFIPXVFZSA-N",{"$nulls":30},0]
[25619,510.21482,"C23H34N4O7S","Asp-Met-Phe-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CCSC)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-2.64,-2.47,{"v":0.1368068886032098,"d":"0.14"},{"v":1.999995447938945,"d":"2.00"},15,1,0,0.012,510.21,6,8,null,8.2,{"$nulls":5},{"v":3.2,"d":"3.20"},{"v":3.8,"d":"3.80"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-3.92,"d":"-3.920"},{"v":-5.42,"d":"-5.420"},-6.234,0,"DMFV"]
[25623,510.21547,"C31H30N2O5","GW 409544",null,4,null,null,"KEGG",null,null,"C15623",{"$nulls":3},"258345-41-4",null,null,"GGUVRMBIEPYOKL-WMVCGJOFSA-N","C\\C(N[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)C(O)=O)=C\\C(=O)c1ccccc1",4.6,4.66,{"v":1.9960168340688786E-5,"d":"0.00"},{"v":1.999999371038316,"d":"2.00"},12,4,0,0.004,510.22,2,6,null,4.3,{"v":0.9,"d":"0.90"},{"v":-5.1,"d":"-5.10"},null,null,{"v":1,"d":"1.00"},{"v":2.8,"d":"2.80"},{"v":17.7,"d":"17.70"},{"$nulls":6},{"v":3.58,"d":"3.580"},{"v":2.01,"d":"2.010"},1.717,0,null,"GW 9544"]
[25674,511.19568,"C19H37N5O5S3","Cys-Lys-Met-Met",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(N[C@@H](CCSC)C(O)=O)=O)=O)=O",-5.76,-7.3,{"v":1.0210644392205128,"d":"1.02"},{"v":1.1368064784433551,"d":"1.14"},18,0,0,0.014,511.2,7,7,null,10.4,{"v":7.8,"d":"7.80"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":9.8,"d":"9.80"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-8.12,"d":"-8.120"},{"v":-7.1,"d":"-7.100"},-5.756,0,"CKMM"]
[25730,512.19408,"C22H32N4O8S","Glu-Met-Ala-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCSC)C(N[C@@H](C)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-3.93,-3.71,{"v":0.11181576977811787,"d":"0.11"},{"v":2.2402456963452044,"d":"2.24"},15,1,0,0.014,512.19,7,9,null,8.1,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":4,"d":"4.00"},{"v":9.5,"d":"9.50"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,null,{"v":-5.18,"d":"-5.180"},{"v":-6.51,"d":"-6.510"},-7.362,0,"EMAY"]
[25771,512.30708,"C22H40N8O6","Arg-Leu-Gln-Pro",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(N)=O)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-7.59,-8.61,{"v":1.0543640644670795,"d":"1.05"},{"v":1.000000316227666,"d":"1.00"},15,0,0,0.014,512.31,7,10,null,11.3,{"v":7.8,"d":"7.80"},{"v":-1,"d":"-1.00"},{"v":-3,"d":"-3.00"},null,null,{"v":3.3,"d":"3.30"},{"v":14.7,"d":"14.70"},{"v":15.5,"d":"15.50"},{"$nulls":5},{"v":-9.57,"d":"-9.570"},{"v":-9.13,"d":"-9.130"},-8.382,0,"RLQP"]
[25799,513.22235,"C25H31N5O7","Asn-Phe-Phe-Ser",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-4.97,-4.64,{"v":0.009900990100268826,"d":"0.01"},{"v":1.0000050464361196,"d":"1.00"},14,2,0,0.014,513.22,7,8,null,7,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},{"v":16.1,"d":"16.10"},null,null,{"v":-4.99,"d":"-4.990"},{"v":-4.93,"d":"-4.930"},-4.902,0,"NFFS"]
[25822,513.29512,"C27H39N5O5","Ile-Trp-Val-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](C(C)C)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-2.48,-1.23,{"v":0.13680688860370793,"d":"0.14"},{"v":0.9999979051421248,"d":"1.00"},11,2,0,{"v":0.01,"d":"0.010"},513.3,5,6,null,8.2,{"v":-3.4,"d":"-3.40"},{"v":-4,"d":"-4.00"},{"$nulls":3},{"v":3.6,"d":"3.60"},{"v":14.8,"d":"14.80"},{"v":15.6,"d":"15.60"},{"v":16.3,"d":"16.30"},{"$nulls":4},{"v":-2.4,"d":"-2.400"},{"v":-2.16,"d":"-2.160"},-1.529,0,"IWVP"]
[25895,515.17983,"C19H29N7O8S","Asn-Met-Asp-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCSC)C(N[C@@H](CC(O)=O)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-9.32,-8.83,{"v":0.018107254909115345,"d":"0.02"},{"v":2.0000802073382893,"d":"2.00"},16,1,0,0.016,515.18,8,10,null,7.2,{"v":6.4,"d":"6.40"},{"$nulls":4},{"v":2.9,"d":"2.90"},{"v":3.7,"d":"3.70"},{"v":13.1,"d":"13.10"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},null,null,{"v":-9.36,"d":"-9.360"},{"v":-10.18,"d":"-10.180"},-11.032,0,"NMDH"]
[25928,515.30119,"C26H46NO7P","LysoPC(18:4(6Z,9Z,12Z,15Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00564+C04230","C04230",null,"HMDB10389",{"$nulls":4},"RVSJNDKZLRQIIG-VDNIJTNNSA-N","CCC=CCC=CCC=CCC=CCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C",0.63,2.31,{"v":1.0000000000003981,"d":"1.00"},{"v":2.000019872792233,"d":"2.00"},22,0,1,{"v":2E-3,"d":"0.002"},515.3,1,4,1,-3.4,{"v":-7,"d":"-7.00"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"v":13.7,"d":"13.70"},{"$nulls":6},{"v":2.32,"d":"2.320"},{"v":2.32,"d":"2.320"},2.323,0,{"$nulls":8},"hsa","dme"]
[25970,516.22201,"C25H32N4O8","Ala-Thr-Tyr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-4.86,-3.59,{"v":0.1118157697793778,"d":"0.11"},{"v":1.5236759107804227,"d":"1.52"},12,2,0,0.015,516.22,8,9,null,8.1,{"v":-2.9,"d":"-2.90"},{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},null,null,{"v":3.2,"d":"3.20"},{"v":9.2,"d":"9.20"},{"v":9.8,"d":"9.80"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},null,{"v":-4.82,"d":"-4.820"},{"v":-4.33,"d":"-4.330"},-3.925,0,"ATYY"]
[26020,517.16312,"C23H27N5O7S","Piperacillin",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C14034",{"$nulls":3},"61477-96-1",8232,null,"IVBHGBMCVLDMKU-GXNBUGAJSA-N","CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c2ccccc2)C(=O)C1=O",-0.26,-0.57,{"v":5.1477648774518795E-14,"d":"0.00"},{"v":1.0000202101404192,"d":"1.00"},6,1,0,0.006,517.16,3,7,null,-4.3,{"v":-5.9,"d":"-5.90"},{"v":-7,"d":"-7.00"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":13.8,"d":"13.80"},{"v":14.3,"d":"14.30"},{"v":14.6,"d":"14.60"},{"$nulls":4},{"v":-2.27,"d":"-2.270"},{"v":-3.64,"d":"-3.640"},-3.783,0,null,"Piperacillin anhydrous"]
[26061,517.28601,"C21H39N7O8","Glu-Lys-Lys-Asn",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CC(N)=O)C(O)=O)=O)=O)=O",-11.11,-12.83,{"v":1.9693465699682844,"d":"1.97"},{"v":1.9999929683353836,"d":"2.00"},20,0,0,0.017,517.29,9,11,null,10.5,{"v":9.9,"d":"9.90"},{"v":8.1,"d":"8.10"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":4},{"v":-12.27,"d":"-12.270"},{"v":-11.71,"d":"-11.710"},-11.106,0,"EKKN"]
[26102,518.20128,"C24H30N4O9","Ser-Ser-Tyr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CO)C(N[C@@H](CO)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-5.72,-4.99,{"v":0.0306534300333024,"d":"0.03"},{"v":1.523675459375872,"d":"1.52"},13,2,0,0.017,518.2,9,10,null,7.5,{"v":-2.8,"d":"-2.80"},{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},null,null,{"v":3.3,"d":"3.30"},{"v":9.2,"d":"9.20"},{"v":9.8,"d":"9.80"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},null,{"v":-5.78,"d":"-5.780"},{"v":-5.39,"d":"-5.390"},-5.353,0,"SSYY"]
[26104,518.21251,"C23H30N6O8","Ala-Trp-Asp-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC(O)=O)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-5.56,-5.96,{"v":0.11181576987811687,"d":"0.11"},{"v":1.9999978547175867,"d":"2.00"},14,2,0,0.015,518.21,8,9,null,8.1,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":3.8,"d":"3.80"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"v":15.9,"d":"15.90"},null,null,{"v":-8.63,"d":"-8.630"},{"v":-9.67,"d":"-9.670"},-9.331,0,"AWDQ"]
[26153,518.28865,"C22H42N6O6S","Gln-Leu-Lys-Met",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(O)=O)=O)=O)=O",-6.03,-7.91,{"v":1.014236613114806,"d":"1.01"},{"v":0.9999999579396747,"d":"1.00"},19,0,0,0.014,518.29,7,8,null,10.2,{"v":7.9,"d":"7.90"},{"v":-1,"d":"-1.00"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"v":16.1,"d":"16.10"},{"$nulls":3},{"v":-8.41,"d":"-8.410"},{"v":-6.86,"d":"-6.860"},-6.027,0,"QLKM"]
[26200,519.24752,"C20H37N7O7S","Arg-Met-Val-Asp",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCSC)C(N[C@@H](C(C)C)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-10.18,-8.14,{"v":1.0543640643670795,"d":"1.05"},{"v":1.9998990560652659,"d":"2.00"},17,0,0,0.015,519.25,8,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":5,"d":"5.00"},{"v":15.2,"d":"15.20"},{"$nulls":5},{"v":-9.75,"d":"-9.750"},{"v":-11.01,"d":"-11.010"},-11.262,0,"RMVD"]
[26260,520.2104,"C23H32N6O6S","His-Met-Phe-Ser",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CCSC)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CO)C(O)=O)=O)=O)=O",-5.32,-5.7,{"v":0.03954384639360999,"d":"0.04"},{"v":1.000081070755734,"d":"1.00"},15,2,0,0.013,520.21,7,8,null,7.6,{"v":6.1,"d":"6.10"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":13.1,"d":"13.10"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-5.88,"d":"-5.880"},{"v":-5.16,"d":"-5.160"},-4.901,0,"HMFS"]
[26301,520.30093,"C25H40N6O6","Asn-Leu-Lys-Phe",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)=O)=O",-5.28,-7.09,{"v":0.9505500469962422,"d":"0.95"},{"v":1.0000004065619876,"d":"1.00"},17,1,0,0.013,520.3,7,8,null,10.2,{"v":7,"d":"7.00"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"v":16.2,"d":"16.20"},{"$nulls":3},{"v":-6.9,"d":"-6.900"},{"v":-5.66,"d":"-5.660"},-5.281,0,"NLKF"]
[26325,521.19442,"C23H31N5O7S","Ala-Met-Trp-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-4.21,-3.85,{"v":0.11181576977811687,"d":"0.11"},{"v":1.9999024783146273,"d":"2.00"},14,2,0,0.013,521.19,7,8,null,8.1,{"$nulls":5},{"v":3.3,"d":"3.30"},{"v":5,"d":"5.00"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},{"v":16.3,"d":"16.30"},null,null,{"v":-5.63,"d":"-5.630"},{"v":-6.96,"d":"-6.960"},-7.399,0,"AMWD"]
[26352,521.24856,"C24H35N5O8","Glu-Phe-Val-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](C(C)C)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-4.38,-4.21,{"v":0.11181576987811687,"d":"0.11"},{"v":1.9999922920583262,"d":"2.00"},16,1,0,0.013,521.25,7,9,null,8.1,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":4,"d":"4.00"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"v":16.1,"d":"16.10"},null,null,{"v":-5.62,"d":"-5.620"},{"v":-7.08,"d":"-7.080"},-7.864,0,"EFVQ"]
[26421,522.22942,"C20H38N6O6S2","Asn-Lys-Met-Met",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(N[C@@H](CCSC)C(O)=O)=O)=O)=O",-7.22,-8.71,{"v":0.9505500469962422,"d":"0.95"},{"v":1.0000004745614628,"d":"1.00"},19,0,0,0.013,522.23,7,8,null,10.2,{"v":7,"d":"7.00"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"v":16.1,"d":"16.10"},{"$nulls":3},{"v":-9.01,"d":"-9.010"},{"v":-8.6,"d":"-8.600"},-7.221,0,"NKMM"]
[26459,522.53758,"C35H70O2","[FA (18:2/17:0)] 1-octadecyl-heptadecanoate",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Fatty esters",null,null,"LMFA07010006",{"$nulls":5},"CEQDKMZQTXZMPE-UHFFFAOYSA-N",{"$nulls":30},0]
[26500,523.24308,"C27H33N5O6","Asn-Phe-Phe-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-3.53,-3.25,{"v":0.00990099010160122,"d":"0.01"},{"v":0.9999999766919695,"d":"1.00"},12,2,0,{"v":0.01,"d":"0.010"},523.24,5,7,null,7,{"v":-2.6,"d":"-2.60"},{"v":-4.1,"d":"-4.10"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.6,"d":"14.60"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":4},{"v":-3.55,"d":"-3.550"},{"v":-3.57,"d":"-3.570"},-3.581,0,"NFFP"]
[26546,524.17546,"C22H28N4O11","Glu-Phe-Asp-Asp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC(O)=O)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-5.46,-5.81,{"v":0.11181576977811687,"d":"0.11"},{"v":3.999910573585599,"d":"4.00"},16,1,0,0.015,524.18,8,12,null,8.1,{"$nulls":5},{"v":2.9,"d":"2.90"},{"v":3.5,"d":"3.50"},{"v":4,"d":"4.00"},{"v":4.9,"d":"4.90"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},null,null,{"v":-9.81,"d":"-9.810"},{"v":-14.11,"d":"-14.110"},-15.851,0,"EFDD"]
[26551,524.20532,"C22H32N6O7S","Cys-Phe-Gln-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-7.12,-6.18,{"v":0.05935094335241253,"d":"0.06"},{"v":1.0909106941135271,"d":"1.09"},16,1,0,0.015,524.21,8,8,null,7.8,{"v":-0.7,"d":"-0.70"},{"v":-1.3,"d":"-1.30"},{"v":-9.6,"d":"-9.60"},null,null,{"v":3.4,"d":"3.40"},{"v":10,"d":"10.00"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-7.1,"d":"-7.100"},{"v":-6.74,"d":"-6.740"},{"v":-6.4,"d":"-6.400"},0,"CFQQ"]
[26601,525.17495,"C19H35N5O6S3","Asn-Met-Met-Met",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCSC)C(N[C@@H](CCSC)C(N[C@@H](CCSC)C(O)=O)=O)=O)=O",-5.1,-4.85,{"v":0.009900990101521788,"d":"0.01"},{"v":1.000000705210341,"d":"1.00"},18,0,0,0.011,525.17,6,7,null,7,{"v":-2.6,"d":"-2.60"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":14.5,"d":"14.50"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-5.12,"d":"-5.120"},{"v":-5.18,"d":"-5.180"},-5.211,0,"NMMM"]
[26658,526.17335,"C22H30N4O9S","Cys-Glu-Glu-Phe",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CCC(O)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)=O)=O",-4.47,-4.85,{"v":0.05683152084009728,"d":"0.06"},{"v":3.0967646368634685,"d":"3.10"},16,1,0,0.015,526.17,8,10,null,7.78,-9.63,{"$nulls":4},3.13,3.69,4.21,9.97,14.39,14.93,15.59,null,-8.35,-11.25,-11.795,0,"CEEF"]
[26683,526.24275,"C27H34N4O7","Asp-Phe-Phe-Val",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](C(C)C)C(O)=O)=O)=O)=O",-1.63,-1.47,{"v":0.1368068886032098,"d":"0.14"},{"v":1.9999934038856741,"d":"2.00"},14,2,0,0.011,526.24,6,8,null,8.2,{"$nulls":5},{"v":3.3,"d":"3.30"},{"v":3.9,"d":"3.90"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-2.89,"d":"-2.890"},{"v":-4.41,"d":"-4.410"},-5.229,0,"DFFV"]
[26726,527.238,"C26H33N5O7","Glu-Trp-Pro-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N1[C@@H](CCC1)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-3.52,-3.33,{"v":0.11181576977844104,"d":"0.11"},{"v":1.9999893268612225,"d":"2.00"},10,2,0,0.009,527.24,5,8,null,8.1,{"v":-3.5,"d":"-3.50"},{"v":-5.1,"d":"-5.10"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":4,"d":"4.00"},{"v":14.9,"d":"14.90"},{"v":16.2,"d":"16.20"},{"$nulls":4},{"v":-4.76,"d":"-4.760"},{"v":-6.18,"d":"-6.180"},-6.948,0,"EWPP"]
[26790,528.26963,"C26H36N6O6","Asn-Leu-Trp-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-3.84,-3.56,{"v":0.009900990101521788,"d":"0.01"},{"v":0.9999996296508609,"d":"1.00"},12,2,0,0.011,528.27,6,7,null,7,{"v":-2.6,"d":"-2.60"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.9,"d":"15.90"},{"v":16.4,"d":"16.40"},{"$nulls":3},{"v":-3.86,"d":"-3.860"},{"v":-3.88,"d":"-3.880"},-3.884,0,"NLWP"]
[26791,528.26963,"C26H36N6O6","Gln-Trp-Val-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](C(C)C)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-4.72,-3.71,{"v":0.0735875562175736,"d":"0.07"},{"v":0.9999985780127301,"d":"1.00"},12,2,0,0.011,528.27,6,7,null,7.9,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":14.7,"d":"14.70"},{"v":15.4,"d":"15.40"},{"v":15.9,"d":"15.90"},{"v":16.4,"d":"16.40"},{"$nulls":3},{"v":-4.68,"d":"-4.680"},{"v":-4.42,"d":"-4.420"},-3.992,0,"QWVP"]
[26851,529.29724,"C21H39N9O7","Arg-Leu-Asn-Gln",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(C)C)C(N[C@@H](CC(N)=O)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-9.31,-10.4,{"v":1.0543640643670795,"d":"1.05"},{"v":1.0000025712307752,"d":"1.00"},18,0,0,0.017,529.3,9,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":15.7,"d":"15.70"},{"$nulls":4},{"v":-11.39,"d":"-11.390"},{"v":-10.87,"d":"-10.870"},-10.104,0,"RLNQ"]
[26882,530.18352,"C25H30N4O7S","Asp-Phe-Phe-Cys",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-2.36,-2.37,{"v":0.1368068886032098,"d":"0.14"},{"v":2.073583654444057,"d":"2.07"},14,2,0,0.013,530.18,7,8,null,8.2,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":3.2,"d":"3.20"},{"v":3.8,"d":"3.80"},{"v":10.1,"d":"10.10"},{"v":14.5,"d":"14.50"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},null,null,{"v":-3.86,"d":"-3.860"},{"v":-5.29,"d":"-5.290"},-6.104,0,"DFFC"]
[26947,530.39125,"C40H50","[PR] Anhydroeschscholtzxanthin",null,4,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR01070025",{"$nulls":5},"PWZXLDMNUZDPKS-VDISQYCASA-N",{"$nulls":30},0]
[26989,531.30166,"C22H41N7O8","Glu-Lys-Lys-Gln",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-10.82,-12.55,{"v":1.9693465699682844,"d":"1.97"},{"v":1.999993740619661,"d":"2.00"},21,0,0,0.017,531.3,9,11,null,10.5,{"v":9.9,"d":"9.90"},{"v":8.1,"d":"8.10"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-11.99,"d":"-11.990"},{"v":-11.42,"d":"-11.420"},-10.817,0,"EKKQ"]
[27014,532.13829,"C30H20N4O6","Trichotomine",null,4,null,null,"KEGG",null,null,"C09247",{"$nulls":3},"53472-14-3",null,null,"LOHPAPKRMNSIDN-GKIAHDCUSA-N","C1C(N2C(=CC(=C3C=C4C5=C(CC(N4C3=O)C(=O)O)C6=CC=CC=C6N5)C2=O)C7=C1C8=CC=CC=C8N7)C(=O)O",1.49,0.93,{"v":5.71608675569959e-13,"d":"0.00"},{"v":1.9999981587092448,"d":"2.00"},2,4,0,0.008,532.1382844,4,6,null,-3.245007444,-5.558227117,{"$nulls":4},3.247736978,3.850447281,14.25091442,14.85297517,{"$nulls":4},-2.404,-5.235,-5.563,0]
[27072,532.30362,"C30H44O8","Simplexin",null,4,null,null,"KEGG",null,null,"C09185",{"$nulls":3},"1404-62-2",null,null,"JAQJQYMDHBSCKO-ARLDKPGKSA-N","CCCCCCCCCC12O[C@@H]3C4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(C)=C",4.58,4.58,{"v":1.1490197685858163E-12,"d":"0.00"},{"v":0.002559689934744585,"d":"0.00"},10,0,0,0.006,532.3,3,8,null,-3.1,{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-4.2,"d":"-4.20"},{"v":-4.4,"d":"-4.40"},null,{"v":11.6,"d":"11.60"},{"v":13.3,"d":"13.30"},{"v":14.4,"d":"14.40"},{"$nulls":5},{"v":4.58,"d":"4.580"},{"v":4.58,"d":"4.580"},4.583,0]
[27081,532.4069,"C40H52","&beta;,&chi;-carotene",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-11456",{"$nulls":4},"CC(C=CC=C(C)C=CC1=CC=C(C)C(C)=C1C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C",11.46,11.85,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},10,1,0,{"v":0,"d":"0.000"},532.41,0,0,{"$nulls":15},{"v":11.85,"d":"11.850"},{"v":11.85,"d":"11.850"},11.854,0]
[27127,533.29955,"C22H43N7O6S","Gln-Lys-Lys-Met",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(O)=O)=O)=O)=O",-7.28,-12.33,{"v":1.9311183564077412,"d":"1.93"},{"v":0.9999996224369142,"d":"1.00"},21,0,0,0.015,533.3,8,9,null,10.5,{"v":9.9,"d":"9.90"},{"v":7.9,"d":"7.90"},{"v":-1,"d":"-1.00"},null,null,{"v":3.5,"d":"3.50"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":4},{"v":-12.82,"d":"-12.820"},{"v":-10.85,"d":"-10.850"},-8.639,0,"QKKM"]
[27188,534.28357,"C22H42N6O7S","Glu-Lys-Lys-Met",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(O)=O)=O)=O)=O",-9.01,-10.76,{"v":1.9693465699682844,"d":"1.97"},{"v":1.9999933628487765,"d":"2.00"},21,0,0,0.015,534.28,8,10,null,10.5,{"v":9.9,"d":"9.90"},{"v":8.1,"d":"8.10"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":3.9,"d":"3.90"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.8,"d":"15.80"},{"$nulls":3},{"v":-10.17,"d":"-10.170"},{"v":-9.61,"d":"-9.610"},-9.006,0,"EKKM"]
[27213,535.19231,"C24H33N5O5S2","Cys-Met-Trp-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-3.63,-2.75,{"v":0.059350943102767575,"d":"0.06"},{"v":1.0909084886836649,"d":"1.09"},12,2,0,0.011,535.19,6,6,null,7.8,{"v":-9.6,"d":"-9.60"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":10,"d":"10.00"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16.2,"d":"16.20"},{"v":18.3,"d":"18.30"},null,null,{"v":-3.61,"d":"-3.610"},{"v":-3.35,"d":"-3.350"},-3.055,0,"CMWP"]
[27252,535.3006,"C26H41N5O7","Ile-Leu-Gln-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(N)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-4.17,-2.83,{"v":0.1368068886032108,"d":"0.14"},{"v":1.2402545721193465,"d":"1.24"},16,1,0,0.013,535.3,7,8,null,8.2,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},{"v":16,"d":"16.00"},null,null,{"v":-4.11,"d":"-4.110"},{"v":-3.7,"d":"-3.700"},-3.118,0,"ILQY"]
[27280,536.19792,"C21H28N8O9","Glu-Asp-His-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CC1=CNC=N1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-11.29,-9.52,{"v":0.14465928622544538,"d":"0.14"},{"v":3.000184967228861,"d":"3.00"},16,2,0,0.017,536.2,9,12,null,8.2,{"v":6.8,"d":"6.80"},{"v":6.2,"d":"6.20"},{"$nulls":3},{"v":2.9,"d":"2.90"},{"v":3.4,"d":"3.40"},{"v":4,"d":"4.00"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"$nulls":3},{"v":-11.59,"d":"-11.590"},{"v":-13.04,"d":"-13.040"},-14.232,0,"EDHH"]
[27348,536.55323,"C36H72O2","tetradecyl docosanoate",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-7767",{"$nulls":3},"AVKVDDQTHIQFSC-UHFFFAOYSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC",13.19,14.84,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},34,0,0,{"v":0,"d":"0.000"},536.55,0,1,null,-7,{"$nulls":13},{"v":14.84,"d":"14.840"},{"v":14.84,"d":"14.840"},14.839,0]
[27387,537.25873,"C28H35N5O6","Leu-Trp-Gly-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(NCC(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-3.13,-1.84,{"v":0.11181576977811787,"d":"0.11"},{"v":1.240253953953901,"d":"1.24"},13,3,0,0.013,537.26,7,7,null,8.1,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"v":16.3,"d":"16.30"},null,null,{"v":-3.08,"d":"-3.080"},{"v":-2.63,"d":"-2.630"},-2.094,0,"LWGY"]
[27412,537.34305,"C26H52NO8P","[PC (9:0/9:0)] 1-nonanoyl-2-nonanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011271",{"$nulls":5},"CKGVBFQDYSPMSY-UHFFFAOYSA-N",{"$nulls":30},0]
[27473,538.28251,"C26H42N4O6S","Ile-Ile-Met-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CCSC)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-2.26,-0.92,{"v":0.13145900002476588,"d":"0.13"},{"v":1.2278715223467254,"d":"1.23"},16,1,0,0.011,538.28,6,7,null,8.18,-3.21,-5.96,{"$nulls":3},3.35,9.53,14.73,15.33,15.98,{"$nulls":3},-2.19,{"v":-1.8,"d":"-1.80"},-1.228,0,"IIMY"]
[27479,538.30881,"C21H38N12O5","Ala-Arg-Arg-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-8.26,-13.87,{"v":2.0780446365898126,"d":"2.08"},{"v":0.9999984151093194,"d":"1.00"},17,1,0,0.019,538.31,10,13,null,11.2,{"v":10.5,"d":"10.50"},{"v":8.1,"d":"8.10"},{"v":6.5,"d":"6.50"},{"v":-2.8,"d":"-2.80"},null,{"v":3.2,"d":"3.20"},{"$nulls":7},{"v":-13.56,"d":"-13.560"},{"v":-11.11,"d":"-11.110"},-9.753,0,"ARRH"]
[27544,539.28562,"C27H37N7O5","Ala-Phe-Phe-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-1.96,-5.08,{"v":1.1068288910424289,"d":"1.11"},{"v":1.0000001800955998,"d":"1.00"},15,2,0,0.013,539.29,7,9,null,11.3,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":4},{"v":-4.39,"d":"-4.390"},{"v":-2.7,"d":"-2.700"},-1.984,0,"AFFR"]
[27598,540.31323,"C22H40N10O6","Arg-Lys-Thr-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCCN)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-8.41,-14.38,{"v":1.9981654304475722,"d":"2.00"},{"v":1.0000781675905732,"d":"1.00"},18,1,0,0.019,540.31,10,12,null,11.3,{"v":10.2,"d":"10.20"},{"v":7.8,"d":"7.80"},{"v":6.5,"d":"6.50"},{"v":-3,"d":"-3.00"},null,{"v":3.1,"d":"3.10"},{"v":13.1,"d":"13.10"},{"$nulls":6},{"v":-15.11,"d":"-15.110"},{"v":-13.32,"d":"-13.320"},{"v":-11.12,"d":"-11.120"},0,"RKTH"]
[27611,540.4754,"C33H64O5","DG(14:0/16:0/0:0)",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07011",{"$nulls":4},"NYNQTTOUQMCOEM-HKBQPEDESA-N","CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC",11.11,11.11,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},32,0,0,{"v":2E-3,"d":"0.002"},540.48,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":11.11,"d":"11.110"},{"v":11.11,"d":"11.110"},11.114,0]
[27653,542.03483,"C18H18N6O8S3","Cefonicid",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C06882",{"$nulls":3},"61270-58-4",3491,null,"DYAIAHUQIPBDIP-AXAPSJFSSA-N","OC(C(=O)N[C@H]1[C@H]2SCC(CSc3nnnn3CS(O)(=O)=O)=C(N2C1=O)C(O)=O)c1ccccc1",-2.53,-3.91,{"v":8.085023820283738e-12,"d":"0.00"},{"v":2.0004428084465267,"d":"2.00"},9,2,0,0.007,542.03,4,11,null,-2.1,{"v":-3.9,"d":"-3.90"},{"v":-4.8,"d":"-4.80"},{"$nulls":3},{"v":-1.4,"d":"-1.40"},{"v":3.1,"d":"3.10"},{"v":12.4,"d":"12.40"},{"v":13.4,"d":"13.40"},{"v":14.2,"d":"14.20"},{"$nulls":3},{"v":-5.73,"d":"-5.730"},{"v":-6.83,"d":"-6.830"},{"v":-6.9,"d":"-6.900"},0]
[27718,543.24415,"C25H33N7O7","Gln-Pro-Tyr-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-5.41,-6.71,{"v":0.0767398653008348,"d":"0.08"},{"v":1.2403327510550224,"d":"1.24"},13,2,0,0.013,543.24,7,9,null,7.9,{"v":6.5,"d":"6.50"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":9.5,"d":"9.50"},{"v":13.1,"d":"13.10"},{"v":14.8,"d":"14.80"},{"v":15.6,"d":"15.60"},{"$nulls":3},{"v":-6.33,"d":"-6.330"},{"v":-5.38,"d":"-5.380"},{"v":-5.75,"d":"-5.750"},0,"QPYH"]
[27743,543.34207,"C29H45N5O5","Ile-Ile-Leu-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",-0.96,0.24,{"v":0.13954883824290476,"d":"0.14"},{"v":0.9999977166720472,"d":"1.00"},15,2,0,0.011,543.34,6,6,null,8.21,-3.21,{"$nulls":4},3.67,14.78,15.28,15.78,16.36,{"$nulls":3},-0.88,{"v":-0.7,"d":"-0.70"},-0.102,0,"IILW"]
[27778,544.27176,"C20H36N10O8","Arg-Asn-Gln-Gln",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(N)=O)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-11.73,-12.76,{"v":1.0543640643670795,"d":"1.05"},{"v":1.0000042677764638,"d":"1.00"},19,0,0,0.018,544.27,10,12,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":14.3,"d":"14.30"},{"v":15,"d":"15.00"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-13.72,"d":"-13.720"},{"v":-13.27,"d":"-13.270"},-12.519,0,"RNQQ"]
[27810,545.11757,"C17H29N3O13P2","dTDP-L-epivancosamine",{"$nulls":3},"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of vancomycin group antibiotics","map01055+C12321","C12321",{"$nulls":6},"HRODALWRJULFHW-FMVYZHRWSA-N","C[C@@H]1OC(C[C@](C)(N)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C(=O)NC1=O",-3.44,-3.05,{"v":0.799239991087921,"d":"0.80"},{"v":2.0594073675242206,"d":"2.06"},8,1,2,0.011,545.12,6,11,null,9.6,{"v":-3.2,"d":"-3.20"},{"v":-3.5,"d":"-3.50"},{"v":-4.2,"d":"-4.20"},{"v":-4.9,"d":"-4.90"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":10.2,"d":"10.20"},{"v":13.3,"d":"13.30"},{"v":14.1,"d":"14.10"},{"$nulls":3},{"v":-2.97,"d":"-2.970"},{"v":-2.97,"d":"-2.970"},-3.066,0]
[27874,546.0652,"C16H24N2O15P2","dTDP-4-oxo-6-deoxy-D-allose",{"$nulls":3},"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Polyketide sugar unit biosynthesis","map00523+C11926","C11926",{"$nulls":6},"PSXWNITXWWECNY-MCPUFDOLSA-N","C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@H](O)C1=O",-2.04,-4.23,{"v":8.309573444797762e-13,"d":"0.00"},{"v":2.1274868329834247,"d":"2.13"},8,1,2,0.011,546.07,6,12,null,-3.2,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":9.9,"d":"9.90"},{"v":10.8,"d":"10.80"},{"v":13.2,"d":"13.20"},{"v":14.1,"d":"14.10"},{"v":18,"d":"18.00"},null,{"v":-6.47,"d":"-6.470"},{"v":-6.79,"d":"-6.790"},-6.845,0]
[27917,546.25907,"C29H34N6O5","Trp-Trp-Val-Gly",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](C(C)C)C(NCC(O)=O)=O)=O)=O",-2.42,-1.63,{"v":0.047726721034203924,"d":"0.05"},{"v":0.9999994658590842,"d":"1.00"},12,4,0,0.013,546.26,7,6,null,7.7,{"$nulls":5},{"v":3.6,"d":"3.60"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"v":16.1,"d":"16.10"},{"v":16.6,"d":"16.60"},null,null,{"v":-2.4,"d":"-2.400"},{"v":-2.17,"d":"-2.170"},-1.903,0,"WWVG"]
[27942,546.35565,"C32H50O7","[ST (3:0)] (5Z,7E)-(1S,3R,16R,20S)-16-glutaryloxy-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020635",{"$nulls":5},"BSFJAECYHQSOSY-ONZABAPRSA-N",{"$nulls":30},0]
[27999,548.08085,"C16H26N2O15P2","dTDP-D-fucose",{"$nulls":3},"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG_Metacyc","Polyketide sugar unit biosynthesis","map00523+C07277","C07277",null,null,"DTDP-D-FUCOSE",null,10521,null,"ZOSQFDVXNQFKBY-FQLHZTMTSA-N","C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@@H](O)[C@H]1O",-2.65,-4.85,{"v":1.2317909424902543E-12,"d":"0.00"},{"v":2.0916126919323386,"d":"2.09"},8,1,2,0.013,548.08,7,12,null,-3.2,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.3,"d":"-4.30"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":10,"d":"10.00"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":14.8,"d":"14.80"},null,{"v":-7.08,"d":"-7.080"},{"v":-7.4,"d":"-7.400"},-7.451,0]
[28009,548.22308,"C24H32N6O9","Asp-Thr-Trp-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-5.78,-5.82,{"v":0.13680688860446874,"d":"0.14"},{"v":2.0000035961588956,"d":"2.00"},15,2,0,0.016,548.22,9,10,null,8.2,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.1,"d":"3.10"},{"v":3.7,"d":"3.70"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},null,null,{"v":-7.37,"d":"-7.370"},{"v":-8.72,"d":"-8.720"},-9.467,0,"DTWQ"]
[28058,549.20709,"C24H31N5O10","Glu-Glu-Ser-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](CO)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",-5.26,{"v":-5.4,"d":"-5.40"},{"v":0.12377068107038094,"d":"0.12"},{"v":2.999984192825325,"d":"3.00"},16,2,0,0.016,549.21,9,11,null,8.15,-2.84,{"$nulls":4},3.25,3.76,4.25,14.21,14.66,15.05,15.58,null,-8.25,-11.32,-12.411,0,"EESW"]
[28116,550.22097,"C24H34N6O7S","Asp-Lys-Trp-Cys",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CS)C(O)=O)=O)=O)=O",-5.95,-6.39,{"v":1.098520384720955,"d":"1.10"},{"v":2.1368021929836583,"d":"2.14"},16,2,0,0.016,550.22,9,9,null,10.4,{"v":8.2,"d":"8.20"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":3.7,"d":"3.70"},{"v":9.8,"d":"9.80"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"$nulls":3},{"v":-5.95,"d":"-5.950"},{"v":-6.01,"d":"-6.010"},-6.845,0,"DKWC"]
[28141,550.32273,"C25H42N8O6","Arg-Lys-Phe-Thr",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H]([C@H](O)C)C(O)=O)=O)=O)=O",-6.31,-11.11,{"v":1.995013121265312,"d":"2.00"},{"v":0.999999263665493,"d":"1.00"},18,1,0,0.016,550.32,9,11,null,11.3,{"v":10.2,"d":"10.20"},{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},null,{"v":3.3,"d":"3.30"},{"v":14.9,"d":"14.90"},{"$nulls":6},{"v":-12.04,"d":"-12.040"},{"v":-11.2,"d":"-11.200"},-9.079,0,"RKFT"]
[28179,551.27438,"C29H37N5O6","Ala-Leu-Trp-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-2.38,-1.18,{"v":0.11181576977811787,"d":"0.11"},{"v":1.2402532562172461,"d":"1.24"},13,3,0,0.013,551.27,7,7,null,8.1,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":9.5,"d":"9.50"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":15.8,"d":"15.80"},{"v":16.4,"d":"16.40"},null,null,{"v":-2.33,"d":"-2.330"},{"v":-1.99,"d":"-1.990"},-1.519,0,"ALWY"]
[28208,551.43148,"C29H62NO6P","[PC methyl(20:2)] 1-eicosyl-2-methyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01040070",{"$nulls":5},"BECHJDQWSSAXPS-GDLZYMKVSA-N",{"$nulls":30},0]
[28273,553.20201,"C23H31N5O11","Asn-Glu-Glu-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-6.31,-6.71,{"v":0.010845859477082422,"d":"0.01"},{"v":3.2360639438656067,"d":"3.24"},17,1,0,0.016,{"v":553.2,"d":"553.20"},9,12,null,7.04,-5.96,{"$nulls":4},3.01,3.58,{"v":4.1,"d":"4.10"},9.51,14.32,14.98,15.65,null,{"v":-10.1,"d":"-10.10"},-13.06,-13.677,0,"NEEY"]
[28304,553.29003,"C29H39N5O6","Gln-Leu-Phe-Phe",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)=O)=O",-3.05,-2.05,{"v":0.0735875562175736,"d":"0.07"},{"v":0.9999996763404391,"d":"1.00"},16,2,0,0.011,553.29,6,7,null,7.9,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"v":16,"d":"16.00"},{"$nulls":3},{"v":-3.01,"d":"-3.010"},{"v":-2.76,"d":"-2.760"},{"v":-2.34,"d":"-2.340"},0,"QLFF"]
[28340,554.27405,"C29H38N4O7","Glu-Leu-Phe-Phe",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)=O)=O",-1.14,-0.98,{"v":0.11181576977836806,"d":"0.11"},{"v":1.999991045616183,"d":"2.00"},16,2,0,0.011,554.27,6,8,null,8.1,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":3.4,"d":"3.40"},{"v":4,"d":"4.00"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"$nulls":3},{"v":-2.37,"d":"-2.370"},{"v":-3.88,"d":"-3.880"},-4.681,0,"ELFF"]
[28404,556.17921,"C25H32O14","Deutzioside pentaacetate",null,4,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C11669","LMPR0102070034",{"$nulls":4},41179,"CZTGVICQDJFDKK-OIQLKJBESA-N","CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C)[C@H]3[C@H](OC(C)=O)[C@@H]4O[C@@H]4C23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",-0.22,-0.22,{"v":2.2986695404024765E-13,"d":"0.00"},{"v":0,"d":"0.00"},13,0,0,{"v":0,"d":"0.000"},556.18,0,9,null,-3.8,{"v":-4.3,"d":"-4.30"},{"v":-4.8,"d":"-4.80"},{"v":-5.3,"d":"-5.30"},{"v":-6.4,"d":"-6.40"},{"$nulls":9},{"v":-0.22,"d":"-0.220"},{"v":-0.22,"d":"-0.220"},-0.216,0]
[28407,556.20753,"C27H37O10Cl","[FA methyl,oxo,hydroxy(3:0/3:0/3:0)] methyl 5S,6R,7R-triacetoxy-9-oxo-10-chloro-12S-hydroxy-10Z,14Z,17Z-prostatrienoate-cyclo[8R,12S]",null,4,null,"Lipids: Fatty Acyls","Lipidmaps","Eicosanoids",null,null,"LMFA03120027",{"$nulls":5},"BSCHSQOJMPJDPL-KYWLMOCBSA-N",{"$nulls":30},0]
[28472,557.35101,"C21H43N13O5","Ala-Arg-Arg-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](C)C(N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-7.8,-15.14,{"v":3.0681090404657163,"d":"3.07"},{"v":0.9999974881198781,"d":"1.00"},19,0,0,{"v":0.02,"d":"0.020"},557.35,11,15,null,11.5,{"v":11,"d":"11.00"},{"v":10.5,"d":"10.50"},{"v":8.1,"d":"8.10"},{"v":-2.8,"d":"-2.80"},null,{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-14.44,"d":"-14.440"},{"v":-12.67,"d":"-12.670"},-10.721,0,"ARRR"]
[28525,559.13322,"C18H31N3O13P2","dTDP-D-desosamine",{"$nulls":3},"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of 12-, 14- and 16-membered macrolides__Polyketide sugar unit biosynthesis","map00522+C11911","C11911",{"$nulls":4},29727,null,"FFPCARSBUVGIOB-BKRCCOPCSA-N","C[C@@H]1C[C@@H]([C@@H](O)C(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)O1)N(C)C",-3.57,-3.19,{"v":0.5000000000008605,"d":"0.50"},{"v":2.0910759200040525,"d":"2.09"},9,1,2,0.009,559.13,5,11,null,9,{"v":-3.2,"d":"-3.20"},{"v":-3.8,"d":"-3.80"},{"v":-4.2,"d":"-4.20"},{"v":-5.1,"d":"-5.10"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":10,"d":"10.00"},{"v":12.8,"d":"12.80"},{"v":14,"d":"14.00"},{"$nulls":3},{"v":-3.12,"d":"-3.120"},{"v":-3.12,"d":"-3.120"},-3.421,0,null,"dTDP-3-dimethylamino-3,4,6-trideoxy-D-glucose"]
[28539,559.27545,"C26H37N7O7","Glu-Lys-Phe-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-6.59,-8.04,{"v":1.0806082546837024,"d":"1.08"},{"v":2.000072207369014,"d":"2.00"},18,2,0,0.014,559.28,8,10,null,10.2,{"v":8.2,"d":"8.20"},{"v":6.5,"d":"6.50"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":3.9,"d":"3.90"},{"v":13.1,"d":"13.10"},{"v":14.8,"d":"14.80"},{"v":15.4,"d":"15.40"},{"$nulls":3},{"v":-7.24,"d":"-7.240"},{"v":-6.57,"d":"-6.570"},-7.375,0,"EKFH"]
[28584,560.25544,"C21H36N8O10","Arg-Glu-Gln-Glu",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCC(O)=O)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCC(O)=O)C(O)=O)=O)=O)=O",-11.71,-11.23,{"v":1.0503891406544263,"d":"1.05"},{"v":2.9999838914189416,"d":"3.00"},20,0,0,0.018,560.26,10,14,null,11.28,7.77,-2.98,{"$nulls":3},2.96,3.56,{"v":4.1,"d":"4.10"},14.99,{"$nulls":4},-13.05,-14.75,-16.039,0,"REQE"]
[28646,561.26594,"C24H35N9O7","Arg-Ser-Tyr-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CO)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-8.93,-10.29,{"v":1.0575163735503408,"d":"1.06"},{"v":1.2403312409426155,"d":"1.24"},16,2,0,0.018,561.27,10,12,null,11.3,{"v":7.8,"d":"7.80"},{"v":6.5,"d":"6.50"},{"v":-3,"d":"-3.00"},{"v":-6,"d":"-6.00"},null,{"v":3.1,"d":"3.10"},{"v":9.5,"d":"9.50"},{"v":13.1,"d":"13.10"},{"$nulls":5},{"v":-11.03,"d":"-11.030"},{"v":-9.62,"d":"-9.620"},-8.931,0,"RSYH"]
[28671,562.16864,"C27H30O13","[Fv Hydrox] 2'-Hydroxyaurone 2'-O-glucosyl-(1'''->6'')-glucoside",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12130022",{"$nulls":5},"QKEXFCYHIQKPSV-TXXDBYDDSA-N",{"$nulls":30},0]
[28705,562.28635,"C25H38N8O7","Arg-Gln-Pro-Tyr",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCC(N)=O)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-8.4,-8.54,{"v":1.0543640643670806,"d":"1.05"},{"v":1.2402535745390246,"d":"1.24"},15,1,0,0.014,562.29,8,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"v":-6,"d":"-6.00"},null,null,{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":4},{"v":-9.51,"d":"-9.510"},{"v":-9.04,"d":"-9.040"},-8.401,0,"RQPY"]
[28738,563.22361,"C26H37N5O5S2","Met-Met-Trp-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCSC)C(N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-3.35,-2.16,{"v":0.11181576977821688,"d":"0.11"},{"v":0.9999993977745738,"d":"1.00"},14,2,0,0.009,563.22,5,6,null,8.1,{"v":-4,"d":"-4.00"},{"$nulls":4},{"v":3.5,"d":"3.50"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16.2,"d":"16.20"},{"v":18.3,"d":"18.30"},{"$nulls":3},{"v":-3.29,"d":"-3.290"},{"v":-3.01,"d":"-3.010"},-2.435,0,"MMWP"]
[28805,564.26561,"C24H36N8O8","Glu-Phe-Asn-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC(N)=O)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-7.68,-8.11,{"v":1.1068288910424289,"d":"1.11"},{"v":1.9999965878185242,"d":"2.00"},18,1,0,0.016,564.27,9,12,null,11.3,{"v":8.1,"d":"8.10"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.2,"d":"3.20"},{"v":3.8,"d":"3.80"},{"v":14.4,"d":"14.40"},{"v":15.3,"d":"15.30"},{"$nulls":4},{"v":-7.68,"d":"-7.680"},{"v":-7.74,"d":"-7.740"},-8.436,0,"EFNR"]
[28845,564.58453,"C38H76O2","eicosanyl octadecanoate",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-7797",{"$nulls":3},"SOCXDNMHDNVKIL-UHFFFAOYSA-N","CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC",13.98,15.73,{"v":9.999999999999999e-17,"d":"0.00"},{"v":0,"d":"0.00"},36,0,0,{"v":0,"d":"0.000"},564.58,0,1,null,-7,{"$nulls":13},{"v":15.73,"d":"15.730"},{"v":15.73,"d":"15.730"},15.729,0]
[28870,565.27076,"C21H39N7O11","Coelichelin",{"$nulls":4},"KEGG",null,null,"C15719",{"$nulls":6},"ZPJLQAOTGYKOBJ-OVYGPGRDSA-N","CC(C(C(=O)N(CCCC(C(=O)O)NC(=O)C(CCCN(C=O)O)N)O)NC(=O)C(CCCN(C=O)O)N)O",-8.69,{"v":-10.8,"d":"-10.80"},{"v":0.10520441483178715,"d":"0.11"},{"v":3.059000522394949,"d":"3.06"},19,0,0,0.016,565.2707551,9,13,null,7.916983987,7.473726324,-5.636942991,-5.636942991,-5.750781602,null,3.207961204,8.255399608,8.589384341,9.014982514,14.8654299,{"$nulls":3},-9.984,-8.479,-10.369,0]
[28930,566.23451,"C25H38N6O5S2","Cys-Lys-Met-Trp",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CS)C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",-4.65,-6.17,{"v":1.0210644392205128,"d":"1.02"},{"v":1.136805529885195,"d":"1.14"},17,2,0,0.014,566.23,8,7,null,10.4,{"v":7.8,"d":"7.80"},{"v":-9.6,"d":"-9.60"},{"$nulls":3},{"v":3.6,"d":"3.60"},{"v":9.8,"d":"9.80"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-6.95,"d":"-6.950"},{"v":-5.95,"d":"-5.950"},-4.646,0,"CKMW"]
[28937,566.26013,"C27H34N8O6","Gln-Trp-Pro-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N1[C@@H](CCC1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-5.01,-6.24,{"v":0.0767398654008338,"d":"0.08"},{"v":1.0000799277013825,"d":"1.00"},13,3,0,0.012,566.26,7,8,null,7.9,{"v":6.5,"d":"6.50"},{"v":-1,"d":"-1.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":4},{"v":-5.93,"d":"-5.930"},{"v":-4.98,"d":"-4.980"},{"v":-5.23,"d":"-5.230"},0,"QWPH"]
[29002,567.36051,"C24H45N11O5","Arg-Lys-Lys-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-7.96,-16.82,{"v":2.9150471737395076,"d":"2.92"},{"v":0.9999980047416661,"d":"1.00"},21,1,0,0.018,567.36,10,12,null,11.3,{"v":10.5,"d":"10.50"},{"v":9.9,"d":"9.90"},{"v":7.8,"d":"7.80"},{"v":6.5,"d":"6.50"},null,{"v":3.3,"d":"3.30"},{"$nulls":7},{"v":-16.84,"d":"-16.840"},{"v":-14.07,"d":"-14.070"},-11.539,0,"RKKH"]
[29051,568.42803,"C40H56O2","[PR] Deoxymyxol/ ((2'S)-Plectaniaxanthin)",null,4,null,"Lipids: Prenols","KEGG_Lipidmaps","Isoprenoids",null,"C15933","LMPR01070185",{"$nulls":5},"OMJAWWPQNWDDBQ-PFLGIBGRSA-N","CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@@H](C(C)(C)O)O)/C)/C",9.18,9.18,{"v":1.1647445255727498E-12,"d":"0.00"},{"v":2.9349930403729114E-5,"d":"0.00"},13,0,0,0.004,568.428031,2,2,null,-3.116782069,{"v":-3.397369992,"d":"-3.40"},{"$nulls":4},{"v":13.5422221,"d":"13.54"},{"v":15.18202114,"d":"15.18"},{"$nulls":6},9.182,9.182,9.181,0,null,"Deoxymyxol"]
[29069,568.42803,"C40H56O2","[PR] Plectaniaxanthin/ (2'R)-Plectaniaxanthin",null,4,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR01070186",{"$nulls":5},"OMJAWWPQNWDDBQ-MKDDNQRQSA-N",{"$nulls":30},0]
[29110,569.26317,"C24H39N7O7S","Arg-Met-Thr-Tyr",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCSC)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-7.49,-7.66,{"v":1.0543640643670806,"d":"1.05"},{"v":1.2402537349082756,"d":"1.24"},17,1,0,0.016,569.26,9,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"v":-6,"d":"-6.00"},null,null,{"v":3.2,"d":"3.20"},{"v":9.5,"d":"9.50"},{"v":14.7,"d":"14.70"},{"v":15.6,"d":"15.60"},{"$nulls":4},{"v":-8.64,"d":"-8.640"},{"v":-8.14,"d":"-8.140"},-7.493,0,"RMTY"]
[29136,570.2802,"C28H38N6O7","Asn-Lys-Phe-Tyr",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC(N)=O)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-6.47,-7.1,{"v":0.9621742690648071,"d":"0.96"},{"v":1.284748522422061,"d":"1.28"},17,2,0,0.014,570.28,8,9,null,10.3,{"v":7,"d":"7.00"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.4,"d":"9.40"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.9,"d":"15.90"},{"$nulls":3},{"v":-7.48,"d":"-7.480"},{"v":-6.95,"d":"-6.950"},-5.634,0,"NKFY"]
[29201,572.28193,"C25H36N10O6","Arg-Phe-Asn-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC(N)=O)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-8.18,-10.39,{"v":1.05751637355034,"d":"1.06"},{"v":1.000078961918177,"d":"1.00"},17,2,0,0.016,572.28,9,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":6.5,"d":"6.50"},{"v":-3,"d":"-3.00"},null,null,{"v":3.1,"d":"3.10"},{"v":13.1,"d":"13.10"},{"v":15.1,"d":"15.10"},{"$nulls":5},{"v":-11.13,"d":"-11.130"},{"v":-9.72,"d":"-9.720"},-8.925,0,"RFNH"]
[29235,573.2911,"C27H39N7O7","Gln-Leu-Trp-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-5.87,-4.82,{"v":0.07358755636721855,"d":"0.07"},{"v":1.0000003111908053,"d":"1.00"},17,2,0,0.014,573.29,8,8,null,7.9,{"v":-0.7,"d":"-0.70"},{"v":-1.3,"d":"-1.30"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},{"v":16.1,"d":"16.10"},{"$nulls":3},{"v":-5.84,"d":"-5.840"},{"v":-5.52,"d":"-5.520"},-5.059,0,"QLWQ"]
[29268,574.27511,"C27H38N6O8","Glu-Leu-Trp-Gln",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CCC(N)=O)C(O)=O)=O)=O)=O",-3.94,-3.75,{"v":0.11181576987811687,"d":"0.11"},{"v":1.999993783957796,"d":"2.00"},17,2,0,0.014,574.28,8,9,null,8.1,{"v":-1,"d":"-1.00"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":3.9,"d":"3.90"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"v":15.5,"d":"15.50"},{"v":16,"d":"16.00"},null,null,{"v":-5.2,"d":"-5.200"},{"v":-6.63,"d":"-6.630"},{"v":-7.4,"d":"-7.400"},0,"ELWQ"]
[29331,576.14791,"C27H28O14","[Fv] Okanin 4'-(2'',4'',6''-triacetylglucoside)",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120160",{"$nulls":5},"DUPPPYFIJACNMA-NSNFELOUSA-N",{"$nulls":30},0]
[29375,577.08225,"C15H25N5O15P2","N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D- ribosyl)-4-imidazolecarboxamide",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc","Histidine metabolism","map00340+C04916","C04916",null,null,"PHOSPHORIBULOSYL-FORMIMINO-AICAR-P",null,7090,null,"BLKFNHOCHNCLII-GHVQHMAVSA-N","NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N\\C=N\\CC(=O)[C@H](O)[C@H](O)COP(O)(O)=O",-7.8,-7.4,{"v":7.1034973137985434E-5,"d":"0.00"},{"v":3.9947078806157674,"d":"3.99"},13,1,2,0.017,577.08,10,16,null,4.8,{"v":3.9,"d":"3.90"},{"v":-3.8,"d":"-3.80"},{"v":-4,"d":"-4.00"},null,null,{"v":1,"d":"1.00"},{"v":1.7,"d":"1.70"},{"v":6.1,"d":"6.10"},{"v":6.7,"d":"6.70"},{"v":12.1,"d":"12.10"},{"v":12.8,"d":"12.80"},null,null,{"v":-7.7,"d":"-7.700"},{"v":-10.04,"d":"-10.040"},-11.731,0,null,"N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide_5-[(5-Phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5-phosphoribosyl)imidazole-4-carboxamide_Phosphoribulosyl-formimino-AICAR-phosphate","Central","TBR",null,"PfApicyc_pfa","lma","tcr","Humancyc_hsa","dme","Yeastcyc","Ecocyc"]
[29400,577.37002,"C27H47N9O5","Arg-Lys-Lys-Phe",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)=O)=O",-5.88,-13.53,{"v":2.9118948645572473,"d":"2.91"},{"v":0.9999972358393519,"d":"1.00"},21,1,0,0.016,577.37,9,11,null,11.3,{"v":10.5,"d":"10.50"},{"v":9.9,"d":"9.90"},{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},null,{"v":3.5,"d":"3.50"},{"v":15.4,"d":"15.40"},{"$nulls":6},{"v":-13.9,"d":"-13.900"},{"v":-11.93,"d":"-11.930"},-9.472,0,"RKKF"]
[29456,578.38187,"C33H54O8","[ST hydroxy(3:0)] (5Z,7E)-(1S,3R)-1,25-dihydroxy-9,10-seco-5,7,10(19)-cholestatrien-3-glycoside",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Secosteroids",null,null,"LMST03020611",{"$nulls":5},"UCQHUTIFFMTBFB-DAHKFYDDSA-N",{"$nulls":30},0]
[29467,579.15026,"C30H27O12","Pelargonidin 3-(6-p-coumaroyl)glucoside",{"$nulls":3},"Biosynthesis of Secondary Metabolites","KEGG_Metacyc","Anthocyanin biosynthesis","map00942+C16368","C16368",null,null,"CPD-7384",{"$nulls":3},"VZPBBOAZFCREMQ-SHPGVJHPSA-O","C1(OC(C(C(C1O)O)O)COC(C=CC2(C=CC(=CC=2)O))=O)OC3(=CC5(=C(C=C(C=C(O=C3C4(C=CC(=CC=4)O))5)O)O))",null,null,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},8,4,0,{"v":0,"d":"0.000"},850.3,0,0,{"$nulls":18},0]
[29511,579.55905,"C37H73NO3","sphing-8(Z)-enine-19:0, ceramide",null,4,null,null,"Metacyc","Sphingolipid metabolism",{"$nulls":4},"CPD-9820",{"$nulls":3},"LCQKZDHUYPDPJZ-GYHWCHFESA-N","CCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCC=CCCCCCCCCC",10.54,12.04,{"v":1.0025848921924577E-9,"d":"0.00"},{"v":4.6621315238902561E-6,"d":"0.00"},33,0,0,0.005,579.56,3,3,null,null,{"v":-2.8,"d":"-2.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":14.4,"d":"14.40"},{"v":15.2,"d":"15.20"},{"v":16.3,"d":"16.30"},{"$nulls":5},{"v":12.04,"d":"12.040"},{"v":12.04,"d":"12.040"},12.043,0]
[29574,580.50668,"C36H68O5","[GL (16:0/17:1)] 1-hexadecanoyl-2-(9Z-heptadecenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Diradylglycerols",null,null,"LMGL02010014",{"$nulls":5},"CNVMYUWURZZCCS-MKNTUCMDSA-N",{"$nulls":30},0]
[29599,581.33257,"C30H43N7O5","Ile-Phe-Phe-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-0.63,-3.76,{"v":1.131820009867522,"d":"1.13"},{"v":1.0000001064619335,"d":"1.00"},17,2,0,0.012,581.33,7,9,null,11.3,{"v":8.2,"d":"8.20"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.9,"d":"15.90"},{"$nulls":4},{"v":-3.14,"d":"-3.140"},{"v":-1.47,"d":"-1.470"},-0.667,0,"IFFR"]
[29636,582.33771,"C27H46N6O8","N1-(3,4-dihydroxybenzoyl)-N8,N'8-citryl-bis(spermidine)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-11481",{"$nulls":4},"NCCCNCCCCNC(=O)CC(O)(CC(=O)NCCCCNCCCNC(=O)C1=CC(O)=C(O)C=C1)C(O)=O",-9.57,-12.29,{"v":1.3547672542859672,"d":"1.35"},{"v":1.0208563433672206,"d":"1.02"},23,1,0,0.017,582.34,10,11,null,10,{"v":8.7,"d":"8.70"},{"v":8.1,"d":"8.10"},{"v":-4.2,"d":"-4.20"},{"v":-6.3,"d":"-6.30"},null,{"v":3.5,"d":"3.50"},{"v":10.7,"d":"10.70"},{"v":11.9,"d":"11.90"},{"v":13.4,"d":"13.40"},{"v":16.3,"d":"16.30"},{"$nulls":3},{"v":-13,"d":"-13.000"},{"v":-10.98,"d":"-10.980"},-9.086,0]
[29666,583.22783,"C28H33N5O9","Asp-Thr-Trp-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC(O)=O)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-3.27,-3.33,{"v":0.13680688860446974,"d":"0.14"},{"v":2.240255937856104,"d":"2.24"},14,3,0,0.015,583.23,9,10,null,8.2,{"v":-2.9,"d":"-2.90"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.1,"d":"3.10"},{"v":3.7,"d":"3.70"},{"v":9.5,"d":"9.50"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},null,{"v":-4.89,"d":"-4.890"},{"v":-6.22,"d":"-6.220"},-7.072,0,"DTWY"]
[29731,585.22572,"C28H35N5O7S","Met-Trp-Ser-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CO)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-4.21,-2.93,{"v":0.11181576977970277,"d":"0.11"},{"v":1.2402568420729292,"d":"1.24"},15,3,0,0.014,585.23,8,8,null,8.1,{"v":-2.8,"d":"-2.80"},{"v":-6,"d":"-6.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":9.5,"d":"9.50"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},{"v":15.4,"d":"15.40"},{"v":15.9,"d":"15.90"},null,null,{"v":-4.16,"d":"-4.160"},{"v":-3.7,"d":"-3.700"},-3.173,0,"MWSY"]
[29761,586.26522,"C30H34N8O5","His-Phe-Phe-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CC1=CNC=N1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-2.72,-5.12,{"v":0.0432507905004079,"d":"0.04"},{"v":1.0001982579017819,"d":"1.00"},15,4,0,0.012,586.27,7,8,null,7.6,{"v":6.6,"d":"6.60"},{"v":6,"d":"6.00"},{"$nulls":3},{"v":3.4,"d":"3.40"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":3},{"v":-3.94,"d":"-3.940"},{"v":-2.72,"d":"-2.720"},-3.198,0,"HFFH"]
[29797,587.0666,"C16H23N5O15P2","GDP-4-keto-6-L-deoxygalactose",{"$nulls":4},"KEGG_Metacyc_HMDB",null,null,"C14830",null,"HMDB01391","GDP-4-DEHYDRO-6-L-DEOXYGALACTOSE",{"$nulls":3},"PNHLMHWWFOPQLK-ZQXLIXSRSA-N","C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OCC2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@H](O)C1=O",-4.23,-5.82,{"v":1.5848912059974364E-6,"d":"0.00"},{"v":2.0755440292414193,"d":"2.08"},8,2,2,0.014,587.07,8,15,null,3.2,{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":1.3,"d":"1.30"},{"v":1.9,"d":"1.90"},{"v":10.1,"d":"10.10"},{"v":11.8,"d":"11.80"},{"v":12.5,"d":"12.50"},{"v":13.3,"d":"13.30"},{"v":14.1,"d":"14.10"},null,{"v":-8.05,"d":"-8.050"},{"v":-8.37,"d":"-8.370"},-8.405,0,{"$nulls":4},"Pbcyc",{"$nulls":3},"Humancyc"]
[29857,588.47538,"C37H64O5","DG(14:0/20:4(5Z,8Z,11Z,14Z)/0:0)",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07025",{"$nulls":4},"WUAKTBJJBHNDEY-BAGRHYESSA-N","CCCCCC=CCC=CCC=CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC=CCCCC",11.44,11.44,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},32,0,0,{"v":2E-3,"d":"0.002"},588.48,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":11.45,"d":"11.450"},{"v":11.45,"d":"11.450"},11.445,0]
[29865,588.47538,"C37H64O5","DG(18",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07330",{"$nulls":4},"CDEBMQMYQOXDIK-ZBKJKIDFSA-N","CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC=CCC=CCC=CCC=CCC",11.44,11.44,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},32,0,0,{"v":2E-3,"d":"0.002"},588.48,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":11.45,"d":"11.450"},{"v":11.45,"d":"11.450"},11.445,0]
[29930,590.31044,"C33H42N4O6","I-Urobilin",null,4,null,"Metabolism of Cofactors and Vitamins","KEGG_HMDB","Porphyrin and chlorophyll metabolism","map00860+C05794","C05794",null,"HMDB04160",null,null,5843,null,"KDCCOOGTVSRCHX-RWPZCVJISA-N","CCC1=C(C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C=C1N=C(CC2NC(=O)C(CC)=C2C)C(C)=C1CCC(O)=O",1.16,0.95,{"v":9.9915851430193111E-4,"d":"0.00"},{"v":1.9999802898595749,"d":"2.00"},13,1,0,0.008,590.31,5,7,null,6,{"v":2.1,"d":"2.10"},{"v":1.5,"d":"1.50"},{"$nulls":3},{"v":3.9,"d":"3.90"},{"v":4.5,"d":"4.50"},{"v":13.8,"d":"13.80"},{"v":14.4,"d":"14.40"},{"v":16.6,"d":"16.60"},{"$nulls":3},{"v":0.3,"d":"0.300"},{"v":-2.57,"d":"-2.570"},-3.555,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[29941,590.49103,"C37H66O5","DG(16:0/18:3(6Z,9Z,12Z)/0:0)",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07104",{"$nulls":4},"YFBCIDURFTWKDQ-OGFNIKLTSA-N","CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC=CCC=CCC=CCCCCC",11.81,11.81,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},33,0,0,{"v":2E-3,"d":"0.002"},590.49,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":11.81,"d":"11.810"},{"v":11.81,"d":"11.810"},11.806,0]
[29997,592.44916,"C39H60O4","Ubiquinol-6",null,4,null,"Metabolism of Cofactors and Vitamins","Metacyc_HMDB","ubiquinone-6 biosynthesis (eukaryotic)",{"$nulls":3},"HMDB12299","UBIQUINOL-30",null,52970,null,"DYOSCPIQEYRQEO-LPHQIWJTSA-N","COC1=C(O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=C1OC",11.59,11.59,{"v":3.9820259549708904E-14,"d":"0.00"},{"v":0.09216643342044621,"d":"0.09"},19,1,0,0.003,592.45,2,4,null,-4.7,{"v":-5.1,"d":"-5.10"},{"v":-5.1,"d":"-5.10"},{"v":-5.4,"d":"-5.40"},null,null,{"v":10,"d":"10.00"},{"v":11.9,"d":"11.90"},{"$nulls":6},{"v":11.59,"d":"11.590"},{"v":11.59,"d":"11.590"},11.547,0,{"$nulls":8},"Humancyc",null,"Yeastcyc"]
[30037,593.40565,"C30H60NO8P","[PC (11:0/11:0)] 1,2-diundecanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010407",{"$nulls":5},"XCCDCYFQYUARAY-MUUNZHRXSA-N",{"$nulls":30},0]
[30064,594.15847,"C27H30O15","Saponarin",{"$nulls":4},"KEGG_Metacyc","isovitexin and isovitexin glycosides biosynthesis",null,"C08064",null,null,"CPD-10347","20310-89-8",null,null,"HGUVPEBGCAVWID-KETMJRJWSA-N","OC[C@H]1O[C@@H](Oc2cc3OC(=CC(=O)c3c(O)c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O",-2.32,-2.32,{"v":1.1526183924463822E-12,"d":"0.00"},{"v":1.2037939207909656,"d":"1.20"},6,3,0,0.017,594.16,10,15,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":8.5,"d":"8.50"},{"v":9.1,"d":"9.10"},{"v":12,"d":"12.00"},{"v":12.6,"d":"12.60"},{"v":13.1,"d":"13.10"},{"v":13.6,"d":"13.60"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":-2.32,"d":"-2.320"},{"v":-2.36,"d":"-2.360"},-3.193,0,null,"Isovitexin-7-O-beta-D-glucopyranoside"]
[30129,594.53758,"C41H70O2","[ST (14:0)] cholest-5-en-3b-yl (9Z-tetradecenoate)",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Sterols",null,null,"LMST01020021",{"$nulls":5},"LAMGDJMPDNVWTB-BJZZQDJASA-N",{"$nulls":30},0]
[30162,596.17412,"C27H32O15","[Fv] Butein 3,2'-diglucoside",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120102",{"$nulls":5},"FUXWTBSZMHFZRY-ORCRQEGFSA-N",{"$nulls":30},0]
[30196,596.38656,"C40H52O4","[PR] meso-Astaxanthin/ (3S,3'R)-Astaxanthin",null,4,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR01070020",{"$nulls":3},602736,null,"MQZIGYBFDRPAKN-GNBIBNSWSA-N",{"$nulls":30},0]
[30258,599.27438,"C33H37N5O6","Phe-Phe-Thr-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H]([C@H](O)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",-1.81,-1.01,{"v":0.047726721035462855,"d":"0.05"},{"v":1.0000032168690138,"d":"1.00"},14,4,0,0.012,599.27,7,7,null,7.7,{"v":-2.9,"d":"-2.90"},{"$nulls":4},{"v":3.6,"d":"3.60"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},{"v":16,"d":"16.00"},{"$nulls":3},{"v":-1.79,"d":"-1.790"},{"v":-1.57,"d":"-1.570"},-1.296,0,"FFTW"]
[30287,600.41786,"C40H56O4","9'-cis-Neoxanthin",null,4,null,"Biosynthesis of Secondary Metabolites","KEGG_Metacyc_Lipidmaps","Carotenoid biosynthesis","map00906+C13431","C13431","LMPR01070283",null,"CPD-7424","14660-91-4",31146,null,"PGYAYSRVSAJXTE-FTLOKQSXSA-N","CC(/C=C/C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O",6.69,6.69,{"v":4.671600697772324e-12,"d":"0.00"},{"v":1.1575051493919829E-5,"d":"0.00"},9,0,0,0.005,600.42,3,4,null,-2.7,{"v":-2.7,"d":"-2.70"},{"v":-3.2,"d":"-3.20"},{"v":-4.3,"d":"-4.30"},null,null,{"v":14,"d":"14.00"},{"v":14.9,"d":"14.90"},{"v":15.5,"d":"15.50"},{"$nulls":5},{"v":6.69,"d":"6.690"},{"v":6.69,"d":"6.690"},6.692,0]
[30328,601.56936,"C37H67D5O5","[GL hydroxy(17:0/17:0)] 1,3-diheptadecanoyl-2-hydroxy-glycerol (d5)",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Diradylglycerols",null,null,"LMGL02010312",{"$nulls":5},"WDSOLIGXMKFAGU-WJZUKHFDSA-N",{"$nulls":30},0]
[30383,604.25331,"C32H36N4O8","Glu-Phe-Phe-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-1.17,-0.97,{"v":0.11181576977811787,"d":"0.11"},{"v":2.2402464036040497,"d":"2.24"},16,3,0,0.012,604.25,7,9,null,8.1,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":3.3,"d":"3.30"},{"v":3.9,"d":"3.90"},{"v":9.5,"d":"9.50"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.9,"d":"15.90"},null,null,{"v":-2.43,"d":"-2.430"},{"v":-3.83,"d":"-3.830"},-4.701,0,"EFFY"]
[30395,604.31554,"C28H44N8O5S","Ile-Met-Trp-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H]([C@@H](C)CC)C(N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-1.53,-4.66,{"v":1.131820009867522,"d":"1.13"},{"v":0.9999999766919695,"d":"1.00"},18,2,0,0.013,604.32,8,9,null,11.3,{"v":8.2,"d":"8.20"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.5,"d":"3.50"},{"v":14.6,"d":"14.60"},{"v":15.3,"d":"15.30"},{"v":15.9,"d":"15.90"},{"$nulls":4},{"v":-4.05,"d":"-4.050"},{"v":-2.37,"d":"-2.370"},-1.573,0,"IMWR"]
[30460,606.3404,"C33H50O10","[ST oxo(3:0)] (5Z,7E)-(3S,23S)-24-oxo-9,10-seco-5,7,10(19)-cholestatriene-3,23,25-triol 23-D-glucuronide",null,4,null,"Lipids: Sterol lipids","Lipidmaps","Steroid conjugates ",null,null,"LMST05010020",{"$nulls":5},"USYNZBLVOOXNSN-ARRWHRBTSA-N",{"$nulls":30},0]
[30467,606.52233,"C38H70O5","DG(15:0/20:2(11Z,14Z)/0:0)",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07080",{"$nulls":4},"MNZKISJSRMZONY-LCEPSDQBSA-N","CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC=CCC=CCCCCC",12.61,12.61,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},35,0,0,{"v":2E-3,"d":"0.002"},606.52,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":12.61,"d":"12.610"},{"v":12.61,"d":"12.610"},12.613,0]
[30527,608.30306,"C25H40N10O8","Arg-Asp-Tyr-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(O)=O)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-7.74,-10.92,{"v":2.046944360337473,"d":"2.05"},{"v":2.2402435452421097,"d":"2.24"},19,1,0,0.018,608.3,11,15,null,11.6,{"v":11,"d":"11.00"},{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"v":-6,"d":"-6.00"},null,{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":9.5,"d":"9.50"},{"$nulls":5},{"v":-9.8,"d":"-9.800"},{"v":-8.12,"d":"-8.120"},-7.738,0,"RDYR"]
[30563,610.15338,"C27H30O16","quercetin-3-O-glucoside-7-O-rhamnoside",{"$nulls":4},"Metacyc","quercetin glucoside biosynthesis (Arabidopsis)",{"$nulls":4},"CPD-5521",{"$nulls":3},"OTUCXMIQUNROBJ-UHFFFAOYSA-N","CC1OC(OC2=CC3=C(C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(O)C1O",-2.6,-1.37,{"v":8.502411061445721e-13,"d":"0.00"},{"v":1.244878597286874,"d":"1.24"},6,3,0,0.016,610.15,10,16,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":8.4,"d":"8.40"},{"v":9.1,"d":"9.10"},{"v":11.7,"d":"11.70"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-1.37,"d":"-1.370"},{"v":-1.41,"d":"-1.410"},-2.234,0]
[30618,611.29283,"C27H37N11O6","Arg-Tyr-His-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CNC=N1)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-8.32,-10.75,{"v":1.062216461989315,"d":"1.06"},{"v":1.2402518144282153,"d":"1.24"},17,3,0,0.016,611.29,10,12,null,11.3,{"v":7.8,"d":"7.80"},{"v":6.8,"d":"6.80"},{"v":6.2,"d":"6.20"},{"v":-3,"d":"-3.00"},null,{"v":3.1,"d":"3.10"},{"v":9.5,"d":"9.50"},{"$nulls":6},{"v":-11.22,"d":"-11.220"},{"v":-9.04,"d":"-9.040"},-8.323,0,"RYHH"]
[30659,613.23926,"C30H39N5O5S2","Met-Met-Phe-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCSC)C(N[C@@H](CCSC)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",-1.86,-0.73,{"v":0.11181576977821688,"d":"0.11"},{"v":0.9999983806347633,"d":"1.00"},17,3,0,{"v":0.01,"d":"0.010"},613.24,6,6,null,8.1,{"v":-4,"d":"-4.00"},{"$nulls":4},{"v":3.7,"d":"3.70"},{"v":14.6,"d":"14.60"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"v":16.3,"d":"16.30"},{"$nulls":3},{"v":-1.79,"d":"-1.790"},{"v":-1.59,"d":"-1.590"},{"v":-1.05,"d":"-1.050"},0,"MMFW"]
[30688,614.4699,"C42H62O3","3-heptaprenyl-4-hydroxybenzoate",null,4,null,"Metabolism of Cofactors and Vitamins","Metacyc","ubiquinone-7 biosynthesis (eukaryotic) __ ubiquinone-7 biosynthesis (prokaryotic)",{"$nulls":4},"CPD-9852",{"$nulls":3},"PEMFGDIFKKXFRG-PYHSYOTJSA-M","CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)C=CC(=C1)C(O)=O",11.7,12.96,{"v":7.943282347242815e-16,"d":"0.00"},{"v":1.2402331211269917,"d":"1.24"},21,1,0,0.003,614.47,2,3,null,-6.1,{"$nulls":5},{"v":4.3,"d":"4.30"},{"v":9.5,"d":"9.50"},{"$nulls":6},{"v":11.83,"d":"11.830"},{"v":10.08,"d":"10.080"},9.393,0]
[30726,616.13153,"C22H32FeN4O13","ferric aerobactin",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2234",{"$nulls":4},"CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)CC(CC(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)O)(C(=O)O)O)O",-3.03,-3.91,{"v":6.708625907795321e-14,"d":"0.00"},{"v":4.554347758091124,"d":"4.55"},19,0,0,{"v":0.01,"d":"0.010"},834.3,8,13,null,-4.2,-5.7,-5.7,{"$nulls":3},3,{"v":3.5,"d":"3.50"},{"v":4.1,"d":"4.10"},{"v":8.1,"d":"8.10"},{"v":8.7,"d":"8.70"},{"v":13.4,"d":"13.40"},{"v":15.1,"d":"15.10"},{"v":15.6,"d":"15.60"},{"v":-8.91,"d":"-8.910"},{"v":-13.18,"d":"-13.180"},-14.961,0]
[30784,618.26244,"C32H38N6O5S","Met-Trp-Trp-Pro",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N1[C@@H](CCC1)C(O)=O)=O)=O)=O",-2.25,-1.06,{"v":0.11181576977811687,"d":"0.11"},{"v":0.999999466301609,"d":"1.00"},13,4,0,{"v":0.01,"d":"0.010"},618.26,6,6,null,8.1,{"$nulls":5},{"v":3.5,"d":"3.50"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16,"d":"16.00"},{"v":16.5,"d":"16.50"},{"v":18.3,"d":"18.30"},null,null,{"v":-2.18,"d":"-2.180"},{"v":-1.91,"d":"-1.910"},-1.332,0,"MWWP"]
[30817,619.09281,"C17H27N5O16P2","ADP-D-glycero-D-manno-heptose",{"$nulls":3},"Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Lipopolysaccharide biosynthesis","map00540+C06397","C06397",null,null,"ADP-D-GLYCERO-D-MANNO-HEPTOSE","119-61-9",2343,null,"KMSFWBYFWSKGGR-RXUBOFIYSA-N","Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2OC([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",-8.28,-8.7,{"v":1.2787195303442384E-4,"d":"0.00"},{"v":2.0010053250767883,"d":"2.00"},10,2,2,0.016,619.09,10,17,null,5.1,{"v":3.3,"d":"3.30"},{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-4,"d":"-4.00"},null,{"v":1.7,"d":"1.70"},{"v":2.6,"d":"2.60"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":13.9,"d":"13.90"},{"$nulls":3},{"v":-9.86,"d":"-9.860"},{"v":-10.05,"d":"-10.050"},-10.056,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[30858,620.53798,"C39H72O5","[GL (17:2/19:0)] 1-(9Z,12Z-heptadecadienoyl)-2-nonadecanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Diradylglycerols",null,null,"LMGL02010058",{"$nulls":5},"AFHDGAZLEDRAOK-YSCVQLGOSA-N",{"$nulls":30},0]
[30910,621.43695,"C32H64NO8P","[PC (12:0/12:0)] 1-dodecanoyl-2-dodecanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Metacyc_Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010430",null,"CPD-10528",{"$nulls":3},"IJFVSSZAOYLHEE-UHFFFAOYSA-N","CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC",3.06,6.24,{"v":1.0000000000000002,"d":"1.00"},{"v":0.9999999205671828,"d":"1.00"},32,0,1,{"v":2E-3,"d":"0.002"},622.44,1,4,1,-6.7,{"v":-7.3,"d":"-7.30"},{"$nulls":4},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":6.25,"d":"6.250"},{"v":6.25,"d":"6.250"},6.246,0]
[30926,622.28635,"C30H38N8O7","Arg-Phe-Trp-Asp",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC(O)=O)C(O)=O)=O)=O)=O",-8.32,-6.25,{"v":1.0543640643670795,"d":"1.05"},{"v":1.9999192091842124,"d":"2.00"},17,3,0,0.014,622.29,9,11,null,11.3,{"v":7.8,"d":"7.80"},{"v":-3,"d":"-3.00"},{"$nulls":3},{"v":3.3,"d":"3.30"},{"v":4.9,"d":"4.90"},{"v":15.2,"d":"15.20"},{"$nulls":5},{"v":-7.89,"d":"-7.890"},{"v":-9.18,"d":"-9.180"},{"v":-9.4,"d":"-9.400"},0,"RFWD"]
[30965,624.20542,"C29H36O15","[Fv hydroxy,dimethoxy(9:1)] 5,7-Dihydroxy-3',4'-dimethoxyflavanone 7-rutinoside",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140387",{"$nulls":5},"GUMSHIGGVOJLBP-JJKAAZFGSA-N",{"$nulls":30},0]
[31017,627.135,"C30H27O15","Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside)",null,4,null,"Biosynthesis of Secondary Metabolites","KEGG","Anthocyanin biosynthesis","map00942+C16367","C16367",{"$nulls":6},"CPESTIBYQUOXSA-LHRGPQAGSA-O","C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O",2.79,2.79,{"v":1.0000000000001132,"d":"1.00"},{"v":3.2876632328404485,"d":"3.29"},8,4,0,0.016,627.1349952,10,13,1,-3.954307536,-6.222131762,-6.283760162,-6.304392038,-6.32410736,null,6.031919216,7.335636831,7.991954233,9.219473047,10.64592634,12.14509609,12.71662583,13.4152184,2.679,1.051,-2.512,0]
[31058,629.37616,"C29H47N11O5","Arg-Leu-Trp-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC(C)C)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-3.83,-8.75,{"v":2.0469443603389683,"d":"2.05"},{"v":0.9999968377323398,"d":"1.00"},19,2,0,0.016,629.38,10,12,null,11.6,{"v":11,"d":"11.00"},{"v":7.8,"d":"7.80"},{"v":-2.7,"d":"-2.70"},{"v":-3.3,"d":"-3.30"},null,{"v":3.5,"d":"3.50"},{"$nulls":7},{"v":-7.82,"d":"-7.820"},{"v":-6.12,"d":"-6.120"},-5.272,0,"RLWR"]
[31090,631.31904,"C27H41N11O7","Arg-Trp-Asp-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC(O)=O)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-7.22,-10.51,{"v":2.0469443603383732,"d":"2.05"},{"v":1.9999924315425388,"d":"2.00"},19,2,0,0.017,631.32,11,14,null,11.6,{"v":11,"d":"11.00"},{"v":7.8,"d":"7.80"},{"v":-2.8,"d":"-2.80"},{"v":-3.5,"d":"-3.50"},null,{"v":3.1,"d":"3.10"},{"v":3.8,"d":"3.80"},{"$nulls":6},{"v":-9.4,"d":"-9.400"},{"v":-7.71,"d":"-7.710"},-7.217,0,"RWDR"]
[31149,635.14211,"C27H29N3O13S","Aflatoxin B1exo-8,9-epoxide-GSH",null,4,null,"Lipids: Polyketides","KEGG_Lipidmaps","Aflatoxins and related substances",null,"C11278","LMPK10000005",null,null,"68385-50-2",2505,41053,"LYDBAPNRLUDIAS-NCQSKUNESA-N","COc1cc2OC3O[C@@H](SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)[C@H](O)C3c2c2OC(=O)C3=C(CCC3=O)c12",-4.17,-4.37,{"v":0.6661394246464694,"d":"0.67"},{"v":2.0000663229525966,"d":"2.00"},12,2,0,0.009,635.14,6,13,null,9.3,{"v":-1.2,"d":"-1.20"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.8,"d":"1.80"},{"v":3.4,"d":"3.40"},{"v":13.2,"d":"13.20"},{"v":14.3,"d":"14.30"},{"v":15.1,"d":"15.10"},{"$nulls":3},{"v":-6.09,"d":"-6.090"},{"v":-7.42,"d":"-7.420"},-7.695,0,null,"8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1"]
[31190,636.47538,"C41H64O5","DG(18",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07288",{"$nulls":4},"PLDSBOAPEPTUPX-VFFLDVDJSA-N","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC=CCC=CCC=CCC=CCC",11.78,11.78,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},32,0,0,{"v":2E-3,"d":"0.002"},636.48,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":11.78,"d":"11.780"},{"v":11.78,"d":"11.780"},11.775,0]
[31215,638.16356,"C32H30O14","[Fv] Okanin 4'-(4''-acetyl-6''-p-coumarylglucoside)",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12120159",{"$nulls":5},"WKVRKYAYLUKIBW-GPSSJMKTSA-N",{"$nulls":30},0]
[31257,639.30435,"C35H45NO10","Protorifamycin I",null,4,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG_Lipidmaps","Biosynthesis of ansamycins","map01051+C12246","C12246","LMPK05000007",null,null,"69239-55-0",null,41010,"DWSNNJANRGBGNU-SMGNAMCTSA-N","C[C@H]1\\C=C/C=C(C)\\C(=O)NC2=CC(=O)c3c(cc(C)c(O)c3C(=O)\\C(C)=C/C(CO)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O",1.83,1.83,{"v":6.511886431499272e-12,"d":"0.00"},{"v":1.000022072459971,"d":"1.00"},1,1,0,0.011,639.3,7,10,null,-2.6,{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},null,{"v":6.5,"d":"6.50"},{"v":11.5,"d":"11.50"},{"v":13.9,"d":"13.90"},{"v":14.3,"d":"14.30"},{"v":14.6,"d":"14.60"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":15.7,"d":"15.70"},{"v":1.79,"d":"1.790"},{"v":0.91,"d":"0.910"},-0.114,0]
[31311,642.41501,"C24H50N16O5","Arg-Arg-Arg-Arg",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCN=C(N)N)C(N[C@@H](CCCN=C(N)N)C(O)=O)=O)=O)=O",-8.97,-18.5,{"v":3.9900293139900906,"d":"3.99"},{"v":0.9999974881198781,"d":"1.00"},23,0,0,{"v":0.02,"d":"0.020"},642.42,13,18,null,11.7,{"v":11.3,"d":"11.30"},{"v":10.9,"d":"10.90"},{"v":10.4,"d":"10.40"},{"v":7.7,"d":"7.70"},null,{"v":3.4,"d":"3.40"},{"$nulls":7},{"v":-17.56,"d":"-17.560"},{"v":-15.79,"d":"-15.790"},{"v":-13.69,"d":"-13.690"},0,"RRRR"]
[31348,644.1367,"C24H29N4O15P","factor &gamma;-F420-1",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-7607",{"$nulls":4},"CC(OP(O)(=O)OCC(O)C(O)C(O)CN1C2=NC(=O)NC(=O)C2=CC2=C1C=C(O)C=C2)C(=O)NC(CCC(O)=O)C(O)=O",-1.97,-4.88,{"v":9.665235797209714e-13,"d":"0.00"},{"v":4.181315952305777,"d":"4.18"},15,3,1,0.014,644.14,9,15,null,-3.4,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"v":-6,"d":"-6.00"},null,null,{"v":1.8,"d":"1.80"},{"v":3.4,"d":"3.40"},{"v":4.2,"d":"4.20"},{"v":7.3,"d":"7.30"},{"v":9.6,"d":"9.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":15.1,"d":"15.10"},{"v":-8.64,"d":"-8.640"},{"v":-12.06,"d":"-12.060"},-13.872,0]
[31389,646.2778,"C37H42O10","Gniditrin",null,4,null,null,"KEGG",null,null,"C09102",{"$nulls":3},"55306-10-0",null,null,"NEIGQRKMHFDLTK-YUPNYMRISA-N","CCC\\C=C\\C=C\\C=C\\C(=O)O[C@@H]1[C@@H](C)[C@@]23OC4(O[C@H](C2[C@@H]2O[C@]2(CO)[C@@H](O)[C@@]2(O)[C@H]3C=C(C)C2=O)[C@]1(O4)C(C)=C)c1ccccc1",5.06,5.06,{"v":1.1490197685858163E-12,"d":"0.00"},{"v":0.002559689934744585,"d":"0.00"},10,1,0,0.005,646.28,3,9,null,-3.1,{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-4.2,"d":"-4.20"},{"v":-4.4,"d":"-4.40"},null,{"v":11.6,"d":"11.60"},{"v":13.3,"d":"13.30"},{"v":14.4,"d":"14.40"},{"$nulls":5},{"v":5.06,"d":"5.060"},{"v":5.06,"d":"5.060"},5.062,0]
[31436,648.25438,"C32H36N6O9","Glu-Glu-Trp-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCC(O)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",-2.43,-2.52,{"v":0.1237706810689355,"d":"0.12"},{"v":2.9999745868413084,"d":"3.00"},17,4,0,0.014,648.25,9,10,null,8.15,{"$nulls":5},3.34,3.83,4.32,{"v":14.5,"d":"14.50"},15.01,15.54,null,null,-5.24,-8.43,-9.604,0,"EEWW"]
[31457,648.56928,"C41H76O5","DG(20",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07364",{"$nulls":4},"PAZSROGSZMWHFZ-LWXJMYDFSA-N","CCCCCCCCC=CCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC=CCCCCCCCC",13.95,13.95,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},38,0,0,{"v":2E-3,"d":"0.002"},648.57,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":13.95,"d":"13.950"},{"v":13.95,"d":"13.950"},13.947,0]
[31492,649.46825,"C34H68NO8P","[PC (9:0/17:0)] 1-nonanoyl-2-heptadecanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011261",{"$nulls":5},"RWSUACOHCXFDRP-UHFFFAOYSA-N",{"$nulls":30},0]
[31548,651.34391,"C25H43N14O7","[PK] Capreomycin",null,4,null,"Lipids: Polyketides","Lipidmaps","Non-ribosomal peptide/polyketide hybrids",null,null,"LMPK14000001",{"$nulls":36},0]
[31589,654.26897,"C36H38N4O8","Phe-Tyr-Tyr-Tyr",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O",-0.77,0.14,{"v":0.04772672103420693,"d":"0.05"},{"v":1.8311627654481055,"d":"1.83"},15,4,0,0.012,654.27,8,9,null,7.7,{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},null,null,{"v":3.3,"d":"3.30"},{"v":9,"d":"9.00"},{"v":9.5,"d":"9.50"},{"v":10,"d":"10.00"},{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"v":16,"d":"16.00"},null,{"v":-0.76,"d":"-0.760"},{"v":-0.38,"d":"-0.380"},-0.374,0,"FYYY"]
[31617,656.42613,"C35H56N6O6","Enalkiren",null,4,null,"Xenobiotics Drugs etc","KEGG",null,null,"C07466",{"$nulls":3},"113082-98-7",null,null,"KQXVERRYBYGQJZ-WRPDIKACSA-N","COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cncn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1",1.95,-1.15,{"v":0.7992406220449236,"d":"0.80"},{"v":4.6205561900554713E-5,"d":"0.00"},18,1,0,0.009,655.42,6,9,null,9.6,{"v":2.8,"d":"2.80"},{"v":-3.2,"d":"-3.20"},{"v":-3.4,"d":"-3.40"},{"v":-4.3,"d":"-4.30"},null,{"v":13.4,"d":"13.40"},{"v":14.4,"d":"14.40"},{"v":14.8,"d":"14.80"},{"v":15.2,"d":"15.20"},{"v":15.7,"d":"15.70"},{"$nulls":3},{"v":-1.04,"d":"-1.040"},{"v":-0.17,"d":"-0.170"},1.273,0,null,"A 64662"]
[31640,659.45258,"C35H66NO8P","PE(14:1(9Z)/16:1(9Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB08858",{"$nulls":4},"ZXHZOZOKRSLOIE-HMDBOOPKSA-N","CCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCC)COP(O)(=O)OCCN",8.5,8.49,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},35,0,1,0.003,659.45,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":8.5,"d":"8.500"},{"v":8.36,"d":"8.360"},7.653,0,{"$nulls":8},"hsa","dme"]
[31713,663.4839,"C35H70NO8P","[PC (14:0/13:0)] 1-tetradecanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010476",{"$nulls":5},"WAYDMQQYMSEHNI-UHFFFAOYSA-N",{"$nulls":30},0]
[31747,664.50668,"C43H68O5","DG(18",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07294",{"$nulls":4},"ZWECNSICXIEZID-ACRQOEDWSA-N","CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC=CCC=CCC=CCC=CCC",12.66,12.66,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},34,0,0,{"v":2E-3,"d":"0.002"},664.51,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":12.66,"d":"12.660"},{"v":12.66,"d":"12.660"},12.664,0]
[31788,666.22187,"C24H42O21","fagopyritol B3",{"$nulls":3},"Biosynthesis of Secondary Metabolites","Metacyc","B series fagopyritols biosynthesis",{"$nulls":4},"CPD-8255",{"$nulls":3},"XCUQINBMYSWRHJ-DLRKVQIZSA-N","OCC1OC(OCC2OC(OCC3OC(OC4C(O)C(O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O",-10.39,-9.09,{"v":9.976311574842423e-13,"d":"0.00"},{"v":2.7441646618471807E-3,"d":"0.00"},9,0,0,0.023,666.22,15,21,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.5,"d":"12.50"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":13.6,"d":"13.60"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":-9.1,"d":"-9.100"},{"v":-9.1,"d":"-9.100"},-9.095,0]
[31838,668.28328,"C36H44O12","Filixic acid BBB",null,4,null,null,"KEGG",null,null,"C10693",{"$nulls":3},"4482-83-1",null,null,"CBJLTLWLKQTVHD-UHFFFAOYSA-N","CCCC(=O)C1=C(O)C(Cc2c(O)c(CC3=C(O)C(C)(C)C(=O)C(C(=O)CCC)=C3O)c(O)c(C(=O)CCC)c2O)=C(O)C(C)(C)C1=O",6.65,6.64,{"v":8.03538896427299e-14,"d":"0.00"},{"v":4.940101484790002,"d":"4.94"},13,1,0,{"v":0.01,"d":"0.010"},668.28,7,12,null,-4.4,{"v":-4.4,"d":"-4.40"},{"v":-6.5,"d":"-6.50"},{"v":-6.5,"d":"-6.50"},{"v":-7,"d":"-7.00"},null,{"v":5.1,"d":"5.10"},{"v":5.8,"d":"5.80"},{"v":6.8,"d":"6.80"},{"v":7.3,"d":"7.30"},{"v":7.9,"d":"7.90"},{"v":10.4,"d":"10.40"},{"v":11.7,"d":"11.70"},{"v":18.6,"d":"18.60"},{"v":5.98,"d":"5.980"},{"v":1.7,"d":"1.700"},-4.605,0,null,"Filicin"]
[31879,670.45736,"C37H67O8P","1-18:2-2-16:1-phosphatidate",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-8369",{"$nulls":3},"NYYJTTZVJDTSGJ-MMRWWMPCSA-L","CCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(O)(O)=O",10.11,9.71,{"v":2.393369485522381e-16,"d":"0.00"},{"v":1.998008690876649,"d":"2.00"},35,0,1,0.003,670.46,2,5,null,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":4},{"v":1.3,"d":"1.30"},{"v":6.3,"d":"6.30"},{"$nulls":6},{"v":9.26,"d":"9.260"},{"v":8.23,"d":"8.230"},7.112,0]
[31920,672.56928,"C43H76O5","[GL (18:2/22:2)] 1-(9Z,12Z-octadecadienoyl)-2-(13Z,16Z-docosadienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Diradylglycerols",null,null,"LMGL02010203","HMDB07262",{"$nulls":4},"XQABSIGFGYYERB-AFRYFLNXSA-N","CCCCCCCCC=CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC=CCC=CCC=CCC",14.11,14.11,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},38,0,0,{"v":1E-3,"d":"0.001"},672.57,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":14.11,"d":"14.110"},{"v":14.11,"d":"14.110"},14.112,0]
[31922,672.56928,"C43H76O5","[GL (20:1/20:3)] 1-(11Z-eicosenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Diradylglycerols",null,null,"LMGL02010164","HMDB07401",{"$nulls":4},"GUCWFGHNWKOBJT-VSVXWRETSA-N","CCCCCCCCC=CCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC=CCC=CCC=CCCCCCCCC",14.11,14.11,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},38,0,0,{"v":1E-3,"d":"0.001"},672.57,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":14.11,"d":"14.110"},{"v":14.11,"d":"14.110"},14.112,0]
[31971,674.36662,"C37H54O11","Cimicifugoside",null,4,null,null,"KEGG",null,null,"C08935",{"$nulls":3},"66176-93-0",null,null,"XUJMHSCMPCZWOV-UJAIUVFWSA-N","C[C@@H]1CC2(OC(O)C3(C)OC23)O[C@H]2C[C@@]3(C)C4=CC[C@@H]5[C@]6(C[C@@]46C[C@@H](OC(C)=O)[C@]3(C)C12)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C5(C)C",2.34,2.34,{"v":9.04268504637851e-13,"d":"0.00"},{"v":0.008423014044049717,"d":"0.01"},4,0,0,0.006,674.37,4,10,null,-3.5,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-4.2,"d":"-4.20"},null,{"v":11.1,"d":"11.10"},{"v":12.3,"d":"12.30"},{"v":13.4,"d":"13.40"},{"v":14.8,"d":"14.80"},{"$nulls":4},{"v":2.34,"d":"2.340"},{"v":2.34,"d":"2.340"},{"v":2.34,"d":"2.340"},0]
[32018,676.093143,"C22H26N6O15P2","pyridine 3-aldehyde adenine dinucleotide",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1223",{"$nulls":3},"JZLSMILGWQIPMM-UHFFFAOYSA-M","NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)[N+]2=CC(=CC=C2)C(=O)C=O)C(O)C1O",-10.22,-10.11,{"v":1.0001283885747856,"d":"1.00"},{"v":2.002257699132017,"d":"2.00"},12,3,2,{"v":0.01,"d":"0.010"},677.1,7,16,1,5.1,{"v":3.4,"d":"3.40"},{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-4.2,"d":"-4.20"},null,{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":11.7,"d":"11.70"},{"v":12.6,"d":"12.60"},{"v":13.8,"d":"13.80"},{"$nulls":3},{"v":-10.75,"d":"-10.750"},{"v":-10.93,"d":"-10.930"},-10.935,0]
[32078,677.57233,"C38H80NO6P","[PE methyl(16:2/16:2)] 1,2-dihexadecyl-sn-glycero-3-phospho-N-methylethanolamine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02040011",{"$nulls":5},"DLUZETFTJHYZNV-UHFFFAOYSA-N",{"$nulls":30},0]
[32120,680.63188,"C43H84O5","DG(24:0/16:0/0:0)",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07794",{"$nulls":4},"TYGGMAVESAKUGI-RWYGWLOXSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC",15.56,15.56,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},42,0,0,{"v":1E-3,"d":"0.001"},680.63,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":15.56,"d":"15.560"},{"v":15.56,"d":"15.560"},{"v":15.56,"d":"15.560"},0]
[32144,683.32921,"C34H41N11O5","Arg-Trp-Trp-His",null,16,null,"Peptide(tetra-)","Peptides","Basic peptide",{"$nulls":9},"N[C@@H](CCCN=C(N)N)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CNC=N1)C(O)=O)=O)=O)=O",-4.87,-6.98,{"v":1.05751637355034,"d":"1.06"},{"v":1.0000779324430487,"d":"1.00"},17,5,0,0.015,683.33,10,10,null,11.3,{"v":7.8,"d":"7.80"},{"v":6.5,"d":"6.50"},{"v":-3,"d":"-3.00"},null,null,{"v":3.3,"d":"3.30"},{"v":13.1,"d":"13.10"},{"v":15.3,"d":"15.30"},{"$nulls":5},{"v":-7.67,"d":"-7.670"},{"v":-6.39,"d":"-6.390"},-5.621,0,"RWWH"]
[32171,686.25158,"C42H38O9","[Fv] Epicalyxin J",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140550",{"$nulls":3},546580,null,"VIDHFKRYBXNWLN-OMQYIVAFSA-N",{"$nulls":30},0]
[32240,690.41584,"C44H50N8","Quadrigemine A",null,4,null,null,"KEGG",null,null,"C09234",{"$nulls":3},"69937-02-6",null,null,"XRCKDTICIIHERM-UHFFFAOYSA-N","CN1CCC2(C1Nc1ccccc21)c1cccc2c1NC1N(C)CCC21C12CCN(C)C1Nc1c2cccc1C12CCN(C)C1Nc1ccccc21",5.37,-7.01,{"v":0.05594186746673082,"d":"0.06"},{"v":4.7867306919387233E-6,"d":"0.00"},3,4,0,0.006,690.42,4,8,null,7.6,{"v":7.1,"d":"7.10"},{"v":6.6,"d":"6.60"},{"v":6.1,"d":"6.10"},{"v":-0.7,"d":"-0.70"},null,{"v":14.7,"d":"14.70"},{"v":14.7,"d":"14.70"},{"v":15.4,"d":"15.40"},{"v":15.4,"d":"15.40"},{"$nulls":4},{"v":-0.18,"d":"-0.180"},{"v":4.81,"d":"4.810"},5.349,0]
[32278,691.5152,"C37H74NO8P","[PE (12:0/20:0)] 1-dodecanoyl-2-eicosanoyl-sn-glycero-3-phosphoethanolamine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010247",{"$nulls":5},"SUECAGASKWSPSA-UHFFFAOYSA-N",{"$nulls":30},0]
[32319,694.34655,"C38H50N2O10","Elatine",null,4,null,null,"KEGG",null,null,"C08681",{"$nulls":3},"26000-16-8",4768,null,"KOWWOODYPWDWOJ-LVBPXUMQSA-N","CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)C5[C@@]5(C[C@@H]6OC)OCO[C@]5([C@@H](OC)C23)C14",1.74,-1.76,{"v":0.833662469188744,"d":"0.83"},{"v":1.9952623145707755E-10,"d":"0.00"},10,1,0,{"v":0,"d":"0.000"},694.35,0,10,null,9.7,{"v":-2.3,"d":"-2.30"},{"v":-3.7,"d":"-3.70"},{"v":-4.2,"d":"-4.20"},{"v":-4.5,"d":"-4.50"},null,{"v":18.7,"d":"18.70"},{"$nulls":7},{"v":-1.68,"d":"-1.680"},{"v":-0.56,"d":"-0.560"},{"v":0.94,"d":"0.940"},0,null,"Aconitane-4-methanol, 20-ethyl-7,8-(methylenebis(oxy))-,_1,6,14,16-tetramethoxy-2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate(ester), (1-alpha,6-beta,14-alpha,16-beta)-"]
[32365,696.56928,"C45H76O5","DG(22:2(13Z,16Z)/20:4(8Z,11Z,14Z,17Z)/0:0)",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07664",{"$nulls":4},"BNUNGIKKBWIWMY-LOGITKRASA-N","CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC",14.28,14.28,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},38,0,0,{"v":1E-3,"d":"0.001"},696.57,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":14.28,"d":"14.280"},{"v":14.28,"d":"14.280"},14.277,0]
[32370,696.58453,"C49H76O2","CE(22:6(4Z,7Z,10Z,13Z,16Z,19Z))",null,4,null,"Lipids: Sterol lipids","KEGG_HMDB","Bile acid biosynthesis","map00120+C02530","C02530",null,"HMDB06733",{"$nulls":4},"VOEVEGPMRIYYKC-IWVSHIRDSA-N","CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C",14.53,14.53,{"v":7.943282347242788e-17,"d":"0.00"},{"v":0,"d":"0.00"},21,0,0,{"v":0,"d":"0.000"},696.58,0,1,null,-7.1,{"$nulls":13},{"v":14.53,"d":"14.530"},{"v":14.53,"d":"14.530"},{"v":14.53,"d":"14.530"},0,{"$nulls":8},"hsa","dme"]
[32420,699.52026,"C39H74NO7P","PE(P-18:1(9Z)/16:1(9Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11438",{"$nulls":4},"LALFTIIBOJSVNP-OBEJFMRTSA-N","CCCCCCCCC=CCCCCCCC=COC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCC",10.67,10.66,{"v":0.05935094310278761,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},38,0,1,0.003,699.52,2,5,null,7.8,{"v":-4.7,"d":"-4.70"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.67,"d":"10.670"},{"v":10.53,"d":"10.530"},9.824,0]
[32477,701.58057,"C40H79NO8","[SP (16:0)] N-(hexadecanoyl)-1-beta-glucosyl-sphinganine",null,4,null,"Lipids: Sphingolipids","Lipidmaps","Neutral glycosphingolipids",null,null,"LMSP0501AA04",{"$nulls":5},"BLGKYYVFGMKTEZ-TWQPPMLVSA-N",{"$nulls":30},0]
[32502,703.25617,"C29H37N9O12","Tetrahydropteroyltri-L-glutamate",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","homoserine and methionine biosynthesis __ methionine biosynthesis II __ methionine biosynthesis III __ superpathway of methionine biosynthesis (by sulfhydrylation) __ superpathway of methionine biosynthesis (transsulfuration)",null,"C04144",null,"HMDB12290","CPD-1301",null,9489,3682,"RXWVHRYZTWZATH-XSLAGTTESA-N","NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)N2)N1",-6.9,-7.35,{"v":5.0541841491162892E-4,"d":"0.00"},{"v":4.090890809974398,"d":"4.09"},19,2,0,0.017,703.26,12,18,null,5.7,{"v":3.6,"d":"3.60"},{"v":2.7,"d":"2.70"},{"v":-2.9,"d":"-2.90"},null,null,{"v":2.1,"d":"2.10"},{"v":3.2,"d":"3.20"},{"v":3.6,"d":"3.60"},{"v":4.1,"d":"4.10"},{"v":10,"d":"10.00"},{"$nulls":3},{"v":-12.43,"d":"-12.430"},{"v":-17.07,"d":"-17.070"},-17.643,0,null,null,"Central","Trypanocyc","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc",null,"Yeastcyc","Ecocyc"]
[32545,704.63188,"C45H84O5","DG(24:1(15Z)/18:1(9Z)/0:0)",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07827",{"$nulls":4},"YWEAKUAMAAEMPP-BGUONOPZSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC=CCC=CCCCCC",15.72,15.72,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},42,0,0,{"v":1E-3,"d":"0.001"},704.63,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":15.73,"d":"15.730"},{"v":15.73,"d":"15.730"},15.725,0]
[32609,707.24841,"C26H45NO21","Alpha-D-Manp-(1->2)-a-D-Manp-(1->2)-a-D-Manp-(1->3)-b-D-Manp-(1->4)-D-GlcNAcp",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB06699",{"$nulls":4},"POROYQINIQHUGJ-APJJTYCFSA-N","CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)[C@H](O)CO",-9.17,-9.17,{"v":1.1009559807923356E-12,"d":"0.00"},{"v":0.005682298192145628,"d":"0.01"},15,0,0,{"v":0.02,"d":"0.020"},707.25,14,21,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":11.4,"d":"11.40"},{"v":12,"d":"12.00"},{"v":12.4,"d":"12.40"},{"v":12.7,"d":"12.70"},{"v":13.1,"d":"13.10"},{"v":13.5,"d":"13.50"},{"v":14.1,"d":"14.10"},{"v":14.8,"d":"14.80"},{"v":-9.17,"d":"-9.170"},{"v":-9.17,"d":"-9.170"},-9.171,0]
[32610,707.28899,"C38H41N7O5S","Met-Trp-Trp-Trp",null,10,null,"Peptide(tetra-)","Peptides","Hydrophobic peptide",{"$nulls":9},"N[C@@H](CCSC)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)=O)=O)=O",-0.65,0.48,{"v":0.11181576977811687,"d":"0.11"},{"v":0.9999979701083237,"d":"1.00"},16,6,0,0.011,707.29,8,6,null,8.1,{"$nulls":5},{"v":3.7,"d":"3.70"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},{"v":16.1,"d":"16.10"},{"v":16.6,"d":"16.60"},null,null,{"v":-0.58,"d":"-0.580"},{"v":-0.38,"d":"-0.380"},0.153,0,"MWWW"]
[32670,712.47029,"C46H64O6","[PR] 19'-Hexanoyloxyisomytiloxanthin",null,4,null,"Lipids: Prenols","Lipidmaps","Isoprenoids",null,null,"LMPR01070058",{"$nulls":5},"LIBOJHYHDLWKKI-XFTVYCRLSA-N",{"$nulls":30},0]
[32701,714.39792,"C40H58O11","Avermectin B1b monosaccharide",null,4,null,"Biosynthesis of Polyketides and Nonribosomal Peptides","KEGG","Biosynthesis of 12-, 14- and 16-membered macrolides","map00522+C11965","C11965",{"$nulls":6},"NJTGMYOUKBELLQ-SVNGNTECSA-N","CO[C@H]1C[C@H](O[C@H]2[C@@H](C)\\C=C\\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\\C=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1O",4.58,4.58,{"v":1.1589737761012046E-12,"d":"0.00"},{"v":3.9506823199705334E-4,"d":"0.00"},4,0,0,0.004,714.4,3,10,null,-3.4,{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.8,"d":"-3.80"},{"v":-4,"d":"-4.00"},null,{"v":12.5,"d":"12.50"},{"v":13.2,"d":"13.20"},{"v":13.8,"d":"13.80"},{"$nulls":5},{"v":4.58,"d":"4.580"},{"v":4.58,"d":"4.580"},4.584,0]
[32766,717.53085,"C39H76NO8P","PE(14:1(9Z)/20:0)",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB08866",{"$nulls":4},"HLDSVLSCMIYWMM-CAPKZEEOSA-N","CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCC)COP(O)(=O)OCCN",10.64,10.63,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},40,0,1,0.003,717.53,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.64,"d":"10.640"},{"v":10.5,"d":"10.500"},9.793,0,{"$nulls":8},"hsa","dme"]
[32808,719.54651,"C39H78NO8P","[PC (13:0/18:0)] 1-tridecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010462",{"$nulls":5},"JCYHLCNGJZYTHB-UHFFFAOYSA-N",{"$nulls":30},0]
[32833,720.49414,"C38H73O10P","PG(16:0/16:1(9Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoglycerols",{"$nulls":3},"HMDB10571",{"$nulls":4},"NOFOTAHTYLXZNV-DCQLZOMZSA-N","CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCC)COP(O)(=O)OC[C@@H](O)CO",10.58,9.02,{"v":1.3983465075008905E-12,"d":"0.00"},{"v":1.0000252899891364,"d":"1.00"},39,0,1,0.004,720.49,3,6,null,-3,{"v":-3.4,"d":"-3.40"},{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},null,null,{"v":1.9,"d":"1.90"},{"v":13.6,"d":"13.60"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":8.22,"d":"8.220"},{"v":8.2,"d":"8.200"},8.199,0]
[32891,723.52026,"C41H74NO7P","PE(P-18:1(11Z)/18:3(6Z,9Z,12Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11410",{"$nulls":4},"ADWDFBQPQIEGRZ-XBICFDGKSA-N","CCCCCCC=CCCCCCCCCC=COC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC",10.84,10.83,{"v":0.05935094310278761,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},38,0,1,0.003,723.52,2,5,null,7.8,{"v":-4.7,"d":"-4.70"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.84,"d":"10.840"},{"v":10.7,"d":"10.700"},9.989,0]
[32900,724.22147,"C33H40O18","Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside",{"$nulls":4},"KEGG",null,null,"C15582",{"$nulls":4},52143,null,"LQYJTXHCPZHHLY-AAMLXSRYSA-N","OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](OC4=C(Oc5ccccc5C4=O)c4ccccc4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",-3.12,-3.12,{"v":1.9530921609485336E-12,"d":"0.00"},{"v":1.5160695027872594E-3,"d":"0.00"},10,3,0,0.014,724.22,10,18,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":12,"d":"12.00"},{"v":12.5,"d":"12.50"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":13.8,"d":"13.80"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":15.1,"d":"15.10"},{"v":-3.12,"d":"-3.120"},{"v":-3.12,"d":"-3.120"},-3.123,0,null,"Flavonol_3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside"]
[32946,725.53594,"C41H76NO7P","PE(P-18:1(9Z)/18:2(9Z,12Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11442",{"$nulls":4},"ULUBTSXVFBWWEF-MFTBTGPPSA-N","CCCCCCCCCCCCCCCCC=COC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC",11.2,11.19,{"v":0.05935094310278761,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},39,0,1,0.003,725.54,2,5,null,7.8,{"v":-4.7,"d":"-4.70"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.2,"d":"11.200"},{"v":11.06,"d":"11.060"},10.351,0]
[33007,728.21638,"C32H40O19","[Fv] Viscumneoside V",null,4,null,"Lipids: Polyketides","Lipidmaps","Flavonoids",null,null,"LMPK12140437",{"$nulls":5},"HUBUCUOTSSVULF-WPWLPRNLSA-N",{"$nulls":30},0]
[33032,729.45807,"C38H68NO10P","PS(18:2(9Z,12Z)/14:1(9Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoserines",{"$nulls":3},"HMDB12397",{"$nulls":5},"CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCC=CCCCC",8.1,7.05,{"v":0.012432735254442632,"d":"0.01"},{"v":1.9999998098879304,"d":"2.00"},37,0,1,0.004,729.46,3,7,null,7.1,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.2,"d":"2.20"},{"$nulls":6},{"v":5.51,"d":"5.510"},{"v":4.93,"d":"4.930"},4.232,0]
[33071,730.59001,"C49H78O4","Ubiquinol",null,4,null,"Metabolism of Cofactors and Vitamins","Metacyc_HMDB","UbiquinoneBiosynthesis",{"$nulls":3},"HMDB01060","UBIQUINOL-8",null,null,5974,"FLVUMORHBJZINO-SGHXUWJISA-N","COC1=C(OC)C(O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1O",12,12,{"v":5.278123783829022e-13,"d":"0.00"},{"v":1.5749847087580872E-4,"d":"0.00"},25,0,0,0.003,730.59,2,4,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-4.6,"d":"-4.60"},{"v":-6.5,"d":"-6.50"},null,null,{"v":12.9,"d":"12.90"},{"v":13.5,"d":"13.50"},{"$nulls":6},{"v":12,"d":"12.000"},{"v":12,"d":"12.000"},11.998,0,{"$nulls":3},"Trypanocyc","Pbcyc",null,"Leishcyc",null,"Humancyc",null,null,"Ecocyc"]
[33099,731.54651,"C40H78NO8P","PC(18:1(11Z)/14:0)",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08064",{"$nulls":4},"ZBQGASWGCNJQQT-WYRBGLKBSA-N","CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",7.75,9.43,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},39,0,1,{"v":0,"d":"0.000"},731.55,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.44,"d":"9.440"},{"v":9.44,"d":"9.440"},9.441,0,{"$nulls":8},"hsa","dme"]
[33167,733.56216,"C40H80NO8P","[PE (18:0/17:0)] 1-octadecanoyl-2-heptadecanoyl-sn-glycero-3-phosphoethanolamine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010207",{"$nulls":5},"GLKTZWLMPCVLAJ-UHFFFAOYSA-N",{"$nulls":30},0]
[33206,736.24208,"C44H36N2O9","(+/-)-Bocconarborine A",null,4,null,null,"KEGG",null,null,"C12196",{"$nulls":6},"MQZDOSAHCDNWQT-JHOUSYSJSA-N","COc1ccc2-c3ccc4cc5OCOc5cc4c3N(C)[C@H](CC(=O)C[C@@H]3N(C)c4c(ccc5cc6OCOc6cc45)-c4cc5OCOc5cc34)c2c1OC",7.6,7.56,{"v":3.7932341463903642E-7,"d":"0.00"},{"v":1.000000001,"d":"1.00"},6,6,0,{"v":0,"d":"0.000"},736.24,0,11,null,2.5,{"v":1.8,"d":"1.80"},{"v":-4.9,"d":"-4.90"},{"v":-5.4,"d":"-5.40"},{"v":-5.8,"d":"-5.80"},{"v":1,"d":"1.00"},{"v":18,"d":"18.00"},{"$nulls":7},{"v":7.6,"d":"7.600"},{"v":7.6,"d":"7.600"},7.595,0]
[33231,737.49957,"C41H72NO8P","PE(18:2(9Z,12Z)/18:3(6Z,9Z,12Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09094",{"$nulls":4},"ZKGZYXURTJFGJK-AVNRDTHESA-N","CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCC=CCC=CCC=CCCCCC",10.08,10.08,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},38,0,1,0.003,737.5,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.08,"d":"10.080"},{"v":9.94,"d":"9.940"},9.235,0,{"$nulls":8},"hsa","dme"]
[33292,741.53085,"C41H76NO8P","PC(15:0/18:3(6Z,9Z,12Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB07941",{"$nulls":4},"VZPPRGZNTVUBLP-UKNPSHDRSA-N","CCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCCCCC",7.47,9.15,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},38,0,1,{"v":0,"d":"0.000"},741.53,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.16,"d":"9.160"},{"v":9.16,"d":"9.160"},9.162,0,{"$nulls":8},"hsa","dme"]
[33298,741.53085,"C41H76NO8P","PE(16:0/20:3(8Z,11Z,14Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB08936",{"$nulls":4},"LMWFNZUKABEGHS-CISNCOODSA-N","CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCC=CCC=CCC=CCCCCCCCC",10.81,10.8,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},40,0,1,0.003,741.53,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.81,"d":"10.810"},{"v":10.67,"d":"10.670"},9.959,0,{"$nulls":8},"hsa","dme"]
[33363,743.54651,"C41H78NO8P","[PE (18:1/18:1)] 1,2-di-(9E-octadecenoyl)-sn-glycero-3-phosphoethanolamine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010039",{"$nulls":5},"MWRBNPKJOOWZPW-GPADLTIESA-N",{"$nulls":30},0]
[33417,745.56216,"C41H80NO8P","[PE (18:0/18:1)] 1-octadecanoyl-2-(9E-octadecenoyl)-sn-glycero-3-phosphoethanolamine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010046",{"$nulls":5},"JQKOHRZNEOQNJE-CZIZESTLSA-N",{"$nulls":30},0]
[33430,745.59854,"C42H84NO7P","PC(P-18:0/16:0)",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphocholines",{"$nulls":3},"HMDB11239",{"$nulls":4},"OIICTMOQBYZCDA-LLLYXHGFSA-N","CCCCCCCCCCCCCCCCC=COCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC",9.4,11.08,{"v":1.00000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},41,0,1,{"v":0,"d":"0.000"},745.6,0,4,1,-4.7,{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.09,"d":"11.090"},{"v":11.09,"d":"11.090"},11.085,0]
[33472,747.57781,"C41H82NO8P","[PC (20:0/13:0)] 1-eicosanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010999",{"$nulls":5},"CJNXCVHAGWTVKV-LDLOPFEMSA-N",{"$nulls":30},0]
[33537,750.54109,"C40H79O10P","[PG (17:0/17:0)] 1,2-diheptadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoglycerols",null,null,"LMGP04010021",{"$nulls":5},"ZBVHXVKEMAIWQQ-AIQPRDSRSA-N",{"$nulls":30},0]
[33562,751.55159,"C43H78NO7P","PE(20:3(5Z,8Z,11Z)/P-18:1(11Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09347",{"$nulls":4},"SSRFBEKXNQSNLN-PWQUOMSQSA-N","CCCCCCC=CCCCCCCCCC=CO[C@H](COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(O)(=O)OCCN",11.73,11.72,{"v":0.05935094310278351,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},40,0,1,0.003,751.55,2,5,null,7.8,{"v":-4.8,"d":"-4.80"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.73,"d":"11.730"},{"v":11.59,"d":"11.590"},10.879,0,{"$nulls":8},"hsa","dme"]
[33597,753.53085,"C42H76NO8P","PC(14:1(9Z)/20:3(8Z,11Z,14Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB07915",{"$nulls":4},"MGHZJKXUBUUNJR-PCBJBAEXSA-N","CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC",7.56,9.23,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},38,0,1,{"v":0,"d":"0.000"},753.53,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.24,"d":"9.240"},{"v":9.24,"d":"9.240"},9.244,0,{"$nulls":8},"hsa","dme"]
[33629,754.5595,"C43H78O10","1-18:1-2-16:1-monogalactosyldiacylglycerol",null,4,null,null,"Metacyc","glycolipid desaturation",{"$nulls":4},"CPD-2188",{"$nulls":3},"RVTDOBUXLKASID-AUIMQSQNSA-N","CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC=CCCCCCCCC",8.59,10.4,{"v":1.6560402392985663E-12,"d":"0.00"},{"v":6.9863229682404833E-4,"d":"0.00"},37,0,0,0.005,754.56,4,8,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-4.1,"d":"-4.10"},null,{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":4},{"v":10.4,"d":"10.400"},{"v":10.4,"d":"10.400"},10.397,0]
[33693,757.19799,"C36H37O18","pelargonidin-3,5-diglucoside-5-O-caffeoylglucoside",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-7150",{"$nulls":3},"MEMZMPQVDCOPFS-KGPKZXAWSA-N","C1(OC(C(C(C1O)O)O)COC(C=CC2(C=C(C(=CC=2)O)O))=O)OC3(C=C(C=C4(O=C(C(=CC=34)OC5(C(C(C(C(O5)CO)O)O)O))C6(C=CC(=CC=6)O)))O)",null,null,{"v":0,"d":"0.00"},{"v":0,"d":"0.00"},11,4,0,{"v":0,"d":"0.000"},849.3,0,0,{"$nulls":18},0]
[33736,757.56216,"C42H80NO8P","[PC (16:0/18:2)] 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010596",{"$nulls":5},"JLPULHDHAOZNQI-AKMCNLDWSA-N",{"$nulls":30},0]
[33761,759.48389,"C43H70NO8P","PE(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09137",{"$nulls":4},"LAXOJOQXUPOBND-HSHOEZBASA-N","CCC=CCC=CCC=CCC=CCCCCCCC(=O)O[C@H](COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN",9.89,9.88,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},37,0,1,0.003,759.48,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.89,"d":"9.890"},{"v":9.75,"d":"9.750"},9.038,0,{"$nulls":8},"hsa","dme"]
[33818,761.49957,"C43H72NO8P","PE(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB08979",{"$nulls":4},"PMUXXFUNXMXIFC-OOPCQFHCSA-N","CCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC",10.25,10.24,{"v":0.05935094310276778,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},38,0,1,0.003,761.5,2,5,null,7.8,{"v":-6.8,"d":"-6.80"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.25,"d":"10.250"},{"v":10.11,"d":"10.110"},{"v":9.4,"d":"9.400"},0,{"$nulls":8},"hsa","dme"]
[33828,761.49957,"C43H72NO8P","PE(20:4(5Z,8Z,11Z,14Z)/18:3(6Z,9Z,12Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09391",{"$nulls":4},"AQDRRHLIQNDRRO-POCITVHKSA-N","CCCCCC=CCC=CCC=CCCCCC(=O)O[C@H](COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(O)(=O)OCCN",10.25,10.24,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},38,0,1,0.003,761.5,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.25,"d":"10.250"},{"v":10.11,"d":"10.110"},{"v":9.4,"d":"9.400"},0,{"$nulls":8},"hsa","dme"]
[33877,762.71014,"C49H94O5","DG(24:1(15Z)/22:0/0:0)",null,4,null,"Lipids: Glycerolipids","HMDB","Diradylglycerols",{"$nulls":3},"HMDB07840",{"$nulls":4},"UPVGABFSGSPFCU-SDEAOELPSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCC",17.87,17.87,{"v":1.0002393369475522E-12,"d":"0.00"},{"v":2.5118801219519865E-6,"d":"0.00"},47,0,0,{"v":1E-3,"d":"0.001"},762.71,1,3,null,-3,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":14.6,"d":"14.60"},{"$nulls":7},{"v":17.87,"d":"17.870"},{"v":17.87,"d":"17.870"},17.865,0]
[33935,765.53088,"C43H76NO8P","PE(18:3(9Z,12Z,15Z)/20:2(11Z,14Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09165",{"$nulls":4},"FGAIGMYJGVYYEI-GYEARLHBSA-N","CCCCCCCCC=CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN",10.97,10.96,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},40,0,1,0.003,765.53,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.97,"d":"10.970"},{"v":10.83,"d":"10.830"},10.124,0,{"$nulls":8},"hsa","dme"]
[33960,765.56724,"C44H80NO7P","PC(P-16:0/20:4(8Z,11Z,14Z,17Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphocholines",{"$nulls":3},"HMDB11221",{"$nulls":4},"FYYVVICAMXUASI-YEHIGFSXSA-N","CCCCCCCCCCCCCCC=COC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC",8.84,10.52,{"v":1.00000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},39,0,1,{"v":0,"d":"0.000"},765.57,0,4,1,-4.7,{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.53,"d":"10.530"},{"v":10.53,"d":"10.530"},10.526,0]
[33998,767.54651,"C43H78NO8P","PE(20:1(11Z)/18:3(9Z,12Z,15Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09260",{"$nulls":4},"YOMRACGWJSDOIN-ZJCFFPDTSA-N","CCCCCCCCC=CCC=CCC=CCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCC",11.34,11.33,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},41,0,1,0.003,767.55,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.33,"d":"11.330"},{"v":11.19,"d":"11.190"},10.486,0,{"$nulls":8},"hsa","dme"]
[34027,768.39054,"C35H56N6O13","coprogen unloaded (no Fe(III))",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2262",{"$nulls":4},"CC(=O)NC(CCN(O)C(=O)C=C(C)CCO)CC(=O)OCCC(C)=CC(=O)N(O)CCCC1NC(=O)C(CCCN(O)C(=O)C=C(C)CCO)NC1=O",-4,-2.7,{"v":3.2882650686760165E-10,"d":"0.00"},{"v":1.7807182483552606,"d":"1.78"},25,0,0,{"v":0.01,"d":"0.010"},768.39,8,12,null,-0.5,{"v":-1.9,"d":"-1.90"},{"v":-5.5,"d":"-5.50"},{"v":-5.5,"d":"-5.50"},{"v":-5.5,"d":"-5.50"},null,{"v":8.3,"d":"8.30"},{"v":8.8,"d":"8.80"},{"v":9.3,"d":"9.30"},{"v":13.3,"d":"13.30"},{"v":14.1,"d":"14.10"},{"v":15.5,"d":"15.50"},{"v":17.1,"d":"17.10"},null,{"v":-2.7,"d":"-2.700"},{"v":-2.75,"d":"-2.750"},-3.935,0]
[34092,771.57781,"C43H82NO8P","[PE (20:0/18:2)] 1-eicosanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine",null,4,null,"Lipids: Glycerophospholipids","KEGG_Metacyc_Lipidmaps_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350","LMGP02010125","HMDB09225","CPD-8383",{"$nulls":3},"CLPMAPXZURYSNH-CNBLIUODSA-N","CCCCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC",12.06,12.05,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},43,0,1,0.003,771.58,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":12.06,"d":"12.060"},{"v":11.92,"d":"11.920"},{"v":11.21,"d":"11.210"},0,{"$nulls":8},"hsa","dme"]
[34123,771.61419,"C44H86NO7P","PC(P-18:1(9Z)/18:0)",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphocholines",{"$nulls":3},"HMDB11307",{"$nulls":4},"ZOTYCHIFTCFAHC-KOUVQCMKSA-N","CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC=CCCCCCCCCC=CCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",9.92,11.6,{"v":1.00000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},42,0,1,{"v":0,"d":"0.000"},771.61,0,4,1,-4.7,{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.61,"d":"11.610"},{"v":11.61,"d":"11.610"},11.612,0]
[34159,773.53594,"C45H76NO7P","PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/P-18:1(11Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09710",{"$nulls":4},"VMCLUUPLLQFCRY-VJIHGULMSA-N","CCCCCCC=CCCCCCCCCC=CO[C@H](COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN",11.53,11.52,{"v":0.05935094310278351,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},39,0,1,0.003,773.54,2,5,null,7.8,{"v":-4.8,"d":"-4.80"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.53,"d":"11.530"},{"v":11.39,"d":"11.390"},10.682,0,{"$nulls":8},"hsa","dme"]
[34223,775.55159,"C45H78NO7P","PE(22:5(7Z,10Z,13Z,16Z,19Z)/dm18:1(9Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09678",{"$nulls":4},"MKBJNHCATMRUSP-GTTJCIGDSA-N","CCCCCCCCC=CCCCCCCC=CO[C@H](COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN",11.89,11.88,{"v":0.05935094310278351,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},40,0,1,0.003,775.55,2,5,null,7.8,{"v":-4.8,"d":"-4.80"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.89,"d":"11.890"},{"v":11.75,"d":"11.750"},11.044,0,{"$nulls":8},"hsa","dme"]
[34226,775.55159,"C45H78NO7P","PE(P-18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11426",{"$nulls":4},"KDXMXWCPOUBKJJ-GUTIQBPVSA-N","CCCCCCCCC=CCCCCCCC=COC[C@H](COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC",11.89,11.88,{"v":0.05935094310278761,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},40,0,1,0.003,775.55,2,5,null,7.8,{"v":-4.7,"d":"-4.70"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.89,"d":"11.890"},{"v":11.75,"d":"11.750"},11.044,0]
[34291,777.53085,"C44H76NO8P","PC(18:4(6Z,9Z,12Z,15Z)/18:2(9Z,12Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08237",{"$nulls":4},"PJFKKIKARAUHQB-PMGQXJSISA-N","CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCC=CCC",7.72,9.4,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},38,0,1,{"v":0,"d":"0.000"},777.53,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.41,"d":"9.410"},{"v":9.41,"d":"9.410"},{"v":9.41,"d":"9.410"},0,{"$nulls":8},"hsa","dme"]
[34344,779.54651,"C44H78NO8P","PC(22:5(4Z,7Z,10Z,13Z,16Z)/14:0)",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08656",{"$nulls":4},"AJLDCHCYUANNSO-WMUBFXSWSA-N","CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",8.08,9.76,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},39,0,1,{"v":0,"d":"0.000"},779.55,0,4,1,-6.8,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":9.77,"d":"9.770"},{"v":9.77,"d":"9.770"},9.772,0,{"$nulls":8},"hsa","dme"]
[34358,780.466,"C42H68O13","Saikosaponin A",null,4,null,null,"KEGG",null,null,"C08975",{"$nulls":3},"20736-09-8",null,null,"KYWSCMDFVARMPN-MSSMMRRTSA-N","C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]36)[C@@H](O)C[C@@]45C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O",1.4,1.4,{"v":4.087270478758389e-12,"d":"0.00"},{"v":1.7153016063864684E-3,"d":"0.00"},6,0,0,{"v":0.01,"d":"0.010"},780.47,8,13,null,-2.8,{"v":-3,"d":"-3.00"},{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},null,{"v":11.9,"d":"11.90"},{"v":12.5,"d":"12.50"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":15,"d":"15.00"},{"v":15.4,"d":"15.40"},{"v":1.4,"d":"1.400"},{"v":1.4,"d":"1.400"},1.395,0]
[34403,781.56216,"C44H80NO8P","[PC (18:2/18:2)] 1,2-di-(6Z,9Z-octadecadienoyl)-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010927",{"$nulls":5},"YOGHMRPFWPTTQK-OILZCJRVSA-N",{"$nulls":30},0]
[34465,784.49211,"C42H68N6O6S","Dolastatin 10",null,4,null,null,"KEGG",null,null,"C11280",{"$nulls":3},"110417-88-4",null,null,"OFDNQWIFNXBECV-UHFFFAOYSA-N","CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C",5.07,1.59,{"v":0.09090921724351521,"d":"0.09"},{"v":2.496445316343875E-6,"d":"0.00"},21,2,0,0.003,784.49,2,8,null,8,{"v":2.1,"d":"2.10"},{"v":-0.4,"d":"-0.40"},{"v":-1.4,"d":"-1.40"},{"v":-2.4,"d":"-2.40"},null,{"v":14.7,"d":"14.70"},{"v":15.3,"d":"15.30"},{"$nulls":6},{"v":2.58,"d":"2.580"},{"v":4.35,"d":"4.350"},5.023,0]
[34490,785.52068,"C42H76NO10P","PS(16:0/20:3(8Z,11Z,14Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoserines",{"$nulls":3},"HMDB12360",{"$nulls":5},"CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC=CCC=CCC=CCCCCC",9.88,8.83,{"v":0.012432735254442632,"d":"0.01"},{"v":1.9999998098879304,"d":"2.00"},41,0,1,0.004,785.52,3,7,null,7.1,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.2,"d":"2.20"},{"$nulls":6},{"v":7.29,"d":"7.290"},{"v":6.71,"d":"6.710"},{"v":6.01,"d":"6.010"},0]
[34524,785.59346,"C44H84NO8P","[PC (18:1/18:1)] 1,2-di-(14Z-octadecenoyl)-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010853",{"$nulls":5},"JTTIOBYCKZYCLW-YHXTXCGESA-N",{"$nulls":30},0]
[34557,785.62982,"C45H88NO7P","PE(P-18:0/22:1(13Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoethanolamines",{"$nulls":3},"HMDB11389",{"$nulls":4},"RKRYLPRHFNWQBD-NAPHWOKNSA-N","CCCCCCCCCCCCCCCCC=COC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCC=CCCCCCCCC",13.7,13.69,{"v":0.05935094310278761,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},45,0,1,0.003,785.63,2,5,null,7.8,{"v":-4.7,"d":"-4.70"},{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":13.7,"d":"13.700"},{"v":13.56,"d":"13.560"},12.853,0]
[34624,787.60911,"C44H86NO8P","[PC (18:0/18:1)] 1-octadecanoyl-2-(7Z-octadecenoyl)-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010758",{"$nulls":5},"XCUILKQVAFWKTJ-FBJPSVBBSA-N",{"$nulls":30},0]
[34664,789.53088,"C45H76NO8P","PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:2(11Z,14Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09462",{"$nulls":4},"PJIPMLNJEVXIQT-GAHWLXSHSA-N","CCCCCCCCC=CCC=CCC=CCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC",11.14,11.13,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},40,0,1,0.003,789.53,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.14,"d":"11.140"},{"v":11,"d":"11.000"},10.289,0,{"$nulls":8},"hsa","dme"]
[34689,789.62476,"C44H88NO8P","[PC (12:0/24:0)] 1-dodecanoyl-2-tetracosanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010449",{"$nulls":5},"IIKFGPGQHMMADZ-HUESYALOSA-N",{"$nulls":30},0]
[34749,791.54651,"C45H78NO8P","PE(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09588",{"$nulls":4},"FNRCOPKWZNIALY-SPCOIMRYSA-N","CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCC=CCC=CCC=CCC=CCC",11.5,11.49,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},41,0,1,0.003,791.55,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.5,"d":"11.500"},{"v":11.36,"d":"11.360"},10.651,0,{"$nulls":8},"hsa","dme"]
[34756,791.56763,"C42H82NO10P","[PS (18:0/18:0)] 1,2-dioctadecanoyl-sn-glycero-3-phosphoserine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps_HMDB","Glycerophosphoserines",null,null,"LMGP03010036","HMDB12378",{"$nulls":4},"TZCPCKNHXULUIY-RGULYWFUSA-N","CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCCCC",10.96,9.91,{"v":0.012432735254442632,"d":"0.01"},{"v":1.9999998098879304,"d":"2.00"},44,0,1,0.004,791.57,3,7,null,7.1,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.2,"d":"2.20"},{"$nulls":6},{"v":8.37,"d":"8.370"},{"v":7.79,"d":"7.790"},7.096,0]
[34821,793.59854,"C46H84NO7P","PC(20:4(8Z,11Z,14Z,17Z)/P-18:0)",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08489",{"$nulls":4},"LHWOPLZFGPHCMJ-AMFPDOHCSA-N","CCCCCCCCCCCCCCCCC=COC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C",9.73,11.41,{"v":1.000000000000016,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},41,0,1,{"v":0,"d":"0.000"},793.6,0,4,1,-4.8,{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.42,"d":"11.420"},{"v":11.42,"d":"11.420"},11.415,0,{"$nulls":8},"hsa","dme"]
[34870,795.57781,"C45H82NO8P","PC(22:4(7Z,10Z,13Z,16Z)/15:0)",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08625",{"$nulls":4},"LQQPLTOJFHDGGJ-LITGPGMESA-N","CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",8.89,10.57,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},41,0,1,{"v":0,"d":"0.000"},795.58,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.58,"d":"10.580"},{"v":10.58,"d":"10.580"},10.578,0,{"$nulls":8},"hsa","dme"]
[34888,796.52545,"C44H77O10P","PG(16:1(9Z)/22:4(7Z,10Z,13Z,16Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoglycerols",{"$nulls":3},"HMDB10596",{"$nulls":4},"LVQOWSPRPQUBPY-MCQYTGMZSA-N","CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC",11.79,10.24,{"v":1.3983465075008905E-12,"d":"0.00"},{"v":1.0000252899891364,"d":"1.00"},41,0,1,0.004,796.53,3,6,null,-3,{"v":-3.4,"d":"-3.40"},{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},null,null,{"v":1.9,"d":"1.90"},{"v":13.6,"d":"13.60"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":9.44,"d":"9.440"},{"v":9.42,"d":"9.420"},9.418,0]
[34929,798.54109,"C44H79O10P","PG(18:1(11Z)/20:3(5Z,8Z,11Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoglycerols",{"$nulls":3},"HMDB10623",{"$nulls":4},"YJSQCVAZUKVLFB-XNROCPBCSA-N","CCCCCCCCC=CCC=CCC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCCCCCC)COP(O)(=O)OC[C@@H](O)CO",12.16,10.61,{"v":1.3983465075008905E-12,"d":"0.00"},{"v":1.0000252899891364,"d":"1.00"},42,0,1,0.004,798.54,3,6,null,-3,{"v":-3.4,"d":"-3.40"},{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},null,null,{"v":1.9,"d":"1.90"},{"v":13.6,"d":"13.60"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":9.81,"d":"9.810"},{"v":9.78,"d":"9.780"},{"v":9.78,"d":"9.780"},0]
[34955,799.64551,"C46H90NO7P","PC(20:0/P-18:1(9Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08294",{"$nulls":4},"AUALMVXSBBFVSO-MOVUKYBSSA-N","CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC=CCCCCCCC=CCCCCCCCC",10.81,12.49,{"v":1.000000000000016,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},44,0,1,{"v":0,"d":"0.000"},799.65,0,4,1,-4.8,{"v":-7.1,"d":"-7.10"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":12.5,"d":"12.500"},{"v":12.5,"d":"12.500"},12.501,0,{"$nulls":8},"hsa","dme"]
[35020,802.47614,"C38H76O13P2","PGP(16:0/16:0)",null,4,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB13472",{"$nulls":5},"CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC",10.81,7.41,{"v":3.892717834392052e-13,"d":"0.00"},{"v":2.996642821391721,"d":"3.00"},42,0,2,{"v":0.005,"d":"0.0050"},802.95,4,8,null,-3.41,-6.74,-7.35,{"$nulls":3},1.35,2.04,6.53,13.7,{"$nulls":4},6.057,{"v":5.15,"d":"5.150"},{"v":3.94,"d":"3.940"},0]
[35054,803.64041,"C45H90NO8P","[PE (20:0/20:0)] 1,2-dieicosanoyl-sn-glycero-3-phosphoethanolamine",null,4,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350","LMGP02010031","HMDB09229",{"$nulls":4},"KPHQJKTZXVNUHH-VZUYHUTRSA-N","CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC",13.67,13.66,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},47,0,1,{"v":2E-3,"d":"0.002"},803.64,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":13.67,"d":"13.670"},{"v":13.53,"d":"13.530"},12.823,0,{"$nulls":8},"hsa","dme"]
[35087,804.67843,"C57H88O2","2-decaprenyl-6-methoxyphenol",null,4,null,"Metabolism of Cofactors and Vitamins","Metacyc","ubiquinone-10 biosynthesis (eukaryotic) __ ubiquinone-10 biosynthesis (prokaryotic)",{"$nulls":4},"CPD-9865",null,50774,null,"FYLLWSGFAAQKHU-GBBROCKZSA-N","COC1=CC=CC(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C1O",16.36,18.18,{"v":2.053253646518426e-14,"d":"0.00"},{"v":0.1368068886032098,"d":"0.14"},30,1,0,{"v":1E-3,"d":"0.001"},804.68,1,2,null,-4.9,{"v":-5.1,"d":"-5.10"},{"$nulls":4},{"v":9.8,"d":"9.80"},{"$nulls":7},{"v":18.18,"d":"18.180"},{"v":18.18,"d":"18.180"},18.113,0]
[35150,807.57781,"C46H82NO8P","PC(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08081",{"$nulls":4},"BHFJAGXKWFRMSK-ZUSAGPHLSA-N","CCCCCC=CCC=CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC=CCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",8.97,10.65,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},41,0,1,{"v":0,"d":"0.000"},807.58,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.66,"d":"10.660"},{"v":10.66,"d":"10.660"},10.661,0,{"$nulls":8},"hsa","dme"]
[35194,809.59346,"C46H84NO8P","PC(18:1(11Z)/20:3(8Z,11Z,14Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08080",{"$nulls":4},"ILTMNYOFBVFSJD-NIUYMHGESA-N","CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCCCCCCCC",9.33,11.01,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},42,0,1,{"v":0,"d":"0.000"},809.59,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.02,"d":"11.020"},{"v":11.02,"d":"11.020"},11.023,0,{"$nulls":8},"hsa","dme"]
[35219,810.44018,"C42H66O15","Dianoside A",null,4,null,null,"KEGG",null,null,"C08941",{"$nulls":3},"91652-87-8",null,null,"YYXPXYDYZRXSJH-BEVNDZSHSA-N","CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",1.75,1.68,{"v":1.901429749294487E-12,"d":"0.00"},{"v":1.0017745888707408,"d":"1.00"},8,0,0,0.011,810.44,9,14,null,-3,{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":4.3,"d":"4.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.3,"d":"14.30"},{"v":14.7,"d":"14.70"},{"v":15.2,"d":"15.20"},{"v":0.51,"d":"0.510"},{"v":-1.23,"d":"-1.230"},-1.755,0]
[35275,813.45107,"C41H67NO15","Leucomycin A4",null,4,null,null,"KEGG",null,null,"C14057",{"$nulls":3},"18361-46-1",null,null,"XVTMRUKLMXPAKO-RXUUKHTDSA-N","CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\\C=C\\C=C\\C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C",2.93,-0.52,{"v":0.07358755616845199,"d":"0.07"},{"v":2.3905192271401622E-4,"d":"0.00"},14,0,0,0.004,813.45,3,13,null,7.9,{"v":-1.3,"d":"-1.30"},{"v":-3.3,"d":"-3.30"},{"v":-3.8,"d":"-3.80"},{"v":-4,"d":"-4.00"},null,{"v":12.7,"d":"12.70"},{"v":13.5,"d":"13.50"},{"v":14.1,"d":"14.10"},{"v":18.4,"d":"18.40"},{"v":19,"d":"19.00"},{"$nulls":3},{"v":0.57,"d":"0.570"},{"v":2.31,"d":"2.310"},2.896,0]
[35286,813.53088,"C47H76NO8P","PE(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09663",{"$nulls":4},"OFUYRANTFBERIU-UDJYKACNSA-N","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[C@H](COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN",11.3,11.3,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},40,0,1,{"v":2E-3,"d":"0.002"},813.53,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.3,"d":"11.300"},{"v":11.16,"d":"11.160"},10.454,0,{"$nulls":8},"hsa","dme"]
[35330,814.32593,"C38H54O19","crocetin gentiobiosylglucosyl ester",{"$nulls":4},"KEGG_Metacyc","crocetin esters biosynthesis",null,"C17513",null,null,"CPD-8665",{"$nulls":3},"CZSBHMFVVLYIQQ-DRVLGOCHSA-N","CC(C=CC=C(C)C(=O)OC1OC(CO)C(O)C(O)C1O)=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O",-1.94,-1.44,{"v":1.1009559807923356E-12,"d":"0.00"},{"v":3.029319046449415E-3,"d":"0.00"},17,0,0,0.014,814.33,11,17,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":11.7,"d":"11.70"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":13.9,"d":"13.90"},{"v":14.5,"d":"14.50"},{"v":15.1,"d":"15.10"},{"v":-1.44,"d":"-1.440"},{"v":-1.44,"d":"-1.440"},-1.441,0]
[35393,816.75708,"C53H100O5","estolide",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12262",{"$nulls":4},"CCCCCCCCCC(CCCCCCCC(=O)OC(CCCCCCCCC)CCCCCC(C)=O)OC(=O)CCCCCCCC=CCCCCCCCC",17.19,19.07,{"v":3.557403309384817e-16,"d":"0.00"},{"v":2.5118864314464762E-11,"d":"0.00"},49,0,0,{"v":0,"d":"0.000"},816.76,0,3,null,-6.6,{"v":-7.1,"d":"-7.10"},{"v":-7.6,"d":"-7.60"},{"$nulls":3},{"v":19.6,"d":"19.60"},{"$nulls":7},{"v":19.07,"d":"19.070"},{"v":19.07,"d":"19.070"},19.071,0]
[35418,817.65606,"C46H92NO8P","[PC (20:0/18:0)] 1-eicosanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphocholines","map00260+C00157","C00157","LMGP01011004","HMDB08267",{"$nulls":4},"PFDOAXXOABJINJ-USYZEHPZSA-N","CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC",10.78,12.46,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},46,0,1,{"v":0,"d":"0.000"},817.66,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":12.47,"d":"12.470"},{"v":12.47,"d":"12.470"},{"v":12.47,"d":"12.470"},0,{"$nulls":8},"hsa","dme"]
[35455,818.73634,"C52H98O6","[GL (16:0/16:0/17:1)] 1,2-dihexadecanoyl-3-(9Z-heptadecenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010022",{"$nulls":5},"VYYGQDOPVVYUKW-UKFBYESTSA-N",{"$nulls":30},0]
[35485,819.61419,"C48H86NO7P","PC(o-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB13422",{"$nulls":5},"CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CC",9.88,11.56,{"v":1.0000000000000726,"d":"1.00"},{"v":0.9999999275564092,"d":"1.00"},42,0,1,{"v":0,"d":"0.0000"},820.17,0,4,1,-4.14,-7.06,{"$nulls":4},1.86,{"$nulls":7},11.569,11.569,11.569,0]
[35550,823.60913,"C47H86NO8P","PE(20:0/22:4(7Z,10Z,13Z,16Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09240",{"$nulls":4},"CKFHBKOKIQZFQD-BDYBUHBBSA-N","CCCCCC=CCC=CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(O)(=O)OCCN",13.11,13.1,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},45,0,1,{"v":2E-3,"d":"0.002"},823.61,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":13.11,"d":"13.110"},{"v":12.97,"d":"12.970"},12.264,0,{"$nulls":8},"hsa","dme"]
[35580,824.55676,"C46H81O10P","PG(18:0/22:5(7Z,10Z,13Z,16Z,19Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB","Glycerophosphoglycerols",{"$nulls":3},"HMDB10613",{"$nulls":4},"VERJFSNAZVEOPC-IFCQHGPPSA-N","CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC",12.68,11.13,{"v":1.3983465075008905E-12,"d":"0.00"},{"v":1.0000252899891364,"d":"1.00"},43,0,1,0.004,824.56,3,6,null,-3,{"v":-3.4,"d":"-3.40"},{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},null,null,{"v":1.9,"d":"1.90"},{"v":13.6,"d":"13.60"},{"v":15.6,"d":"15.60"},{"$nulls":5},{"v":10.33,"d":"10.330"},{"v":10.31,"d":"10.310"},10.308,0]
[35617,826.47614,"C40H76O13P2","PGP(18:1(9Z)/16:1(9Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB13533",{"$nulls":5},"CCCCCCCCC=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCC=C/CCCCCC",10.98,7.58,{"v":3.892717834392052e-13,"d":"0.00"},{"v":2.996642821391721,"d":"3.00"},42,0,2,0.0048,826.97,4,8,null,-3.41,-6.74,-7.35,{"$nulls":3},1.35,2.04,6.53,13.7,{"$nulls":4},6.222,5.315,4.105,0]
[35676,828.49177,"C40H78O13P2","1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol 3'-phosphate",null,4,null,null,"KEGG",null,null,"C13885",{"$nulls":6},"BKRKPWQBIFVASS-ZCXUNETKSA-N","CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC",11.34,7.94,{"v":3.9835681550819806E-13,"d":"0.00"},{"v":2.9968675179229365,"d":"3.00"},43,0,2,0.005,828.49,4,8,null,-3.4,{"v":-6.7,"d":"-6.70"},{"v":-7.3,"d":"-7.30"},{"$nulls":3},{"v":1.4,"d":"1.40"},{"v":2,"d":"2.00"},{"v":6.5,"d":"6.50"},{"v":13.7,"d":"13.70"},{"$nulls":4},{"v":6.58,"d":"6.580"},{"v":5.68,"d":"5.680"},4.467,0,null,"1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol_3'-phosphate"]
[35684,828.70788,"C48H97N2O6P","[SP (25:0)] N-(pentacosanoyl)-sphing-4-enine-1-phosphocholine",null,4,null,"Lipids: Sphingolipids","Lipidmaps","Ceramide phosphocholines (sphingomyelins)",null,null,"LMSP03010027",{"$nulls":5},"JONXXLXMISNQNG-BXMSAMRLSA-N",{"$nulls":30},0]
[35749,830.73634,"C53H98O6","TG(16:1(9Z)/16:0/18:1(11Z))[iso6]",null,4,null,"Lipids: Glycerolipids","HMDB","Triradylglycerols",{"$nulls":3},"HMDB10423",{"$nulls":4},"TVENQJOAVIJNCV-WMKGZJNJSA-N","CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC",19.09,19.09,{"v":3.828114197526419e-16,"d":"0.00"},{"v":0,"d":"0.00"},50,0,0,{"v":0,"d":"0.000"},830.74,0,3,null,-6.6,{"v":-7,"d":"-7.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":19.09,"d":"19.090"},{"v":19.09,"d":"19.090"},19.089,0]
[35760,831.57781,"C48H82NO8P","[PC (18:1/22:6)] 1-(9Z-octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphocholines","map00260+C00157","C00157","LMGP01010914","HMDB08123",{"$nulls":4},"FPEVDFOXMCHLKL-KFDYCXSYSA-N","CCCCCC=CCC=CCC=CCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC",9.14,10.82,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},41,0,1,{"v":0,"d":"0.000"},831.58,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.83,"d":"10.830"},{"v":10.83,"d":"10.830"},10.826,0,{"$nulls":8},"hsa","dme"]
[35816,832.75199,"C53H100O6","[GL (16:0/17:0/17:0)] 1-hexadecanoyl-2-heptadecanoyl-3-(9Z-heptadecenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010028",{"$nulls":5},"IXKKDPJAFZUXSF-OMAKRZPHSA-N",{"$nulls":30},0]
[35856,834.52582,"C43H79O13P","PI(16:1(9Z)/18:1(11Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09800",{"$nulls":4},"KUIWITMEUHJWDB-IZGNVWOTSA-N","CCCCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O",9.16,7.56,{"v":9.976311574842423e-13,"d":"0.00"},{"v":1.0005207378617589,"d":"1.00"},38,0,1,0.007,834.53,6,9,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":1.8,"d":"1.80"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.7,"d":"13.70"},{"v":14.6,"d":"14.60"},{"v":15.4,"d":"15.40"},null,null,{"v":6.81,"d":"6.810"},{"v":6.78,"d":"6.780"},6.783,0]
[35883,835.60911,"C48H86NO8P","PC(18:3(9Z,12Z,15Z)/22:2(13Z,16Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08218",{"$nulls":4},"YMTXWKKZUPUPPG-KCLVDFFQSA-N","CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC",9.86,11.54,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},43,0,1,{"v":0,"d":"0.000"},835.61,0,4,1,-6.8,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":11.55,"d":"11.550"},{"v":11.55,"d":"11.550"},{"v":11.55,"d":"11.550"},0,{"$nulls":8},"hsa","dme"]
[35948,837.62476,"C48H88NO8P","[PC (20:2/20:2)] 2-(2E,4E-eicosadienoyl)-3-(2E,4E-eicosadienoyl)-sn-glycero-1-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011046",{"$nulls":5},"FTJJKOSTFOXMIZ-QIEMXPGYSA-N",{"$nulls":30},0]
[35981,839.64041,"C48H90NO8P","PC(20:0/20:3(5Z,8Z,11Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08277",{"$nulls":4},"DRLPGXPQVTVTPF-WZCTXQQESA-N","CCCCCCCCC=CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",10.58,12.26,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},45,0,1,{"v":0,"d":"0.000"},839.64,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":12.27,"d":"12.270"},{"v":12.27,"d":"12.270"},12.274,0,{"$nulls":8},"hsa","dme"]
[36015,841.50618,"C43H73N2O14","[PK] Spiramycin",null,4,null,"Lipids: Polyketides","Lipidmaps","Macrolides and lactone polyketides",null,null,"LMPK04000005",{"$nulls":5},"HQKJVXPZSGRXCT-NUFLVFHKSA-N",{"$nulls":30},0]
[36077,843.67171,"C48H94NO8P","[PC (18:1/22:0)] 1-(9E-octadecenoyl)-2-docosanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010881",{"$nulls":5},"VKFMYKGEBZVPJU-YYADALCUSA-N",{"$nulls":30},0]
[36106,845.61458,"C46H88NO10P","1-22:0-2-18:1-phosphatidylserine",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-8404",{"$nulls":3},"KFQGFVMICAOVBD-NKFKGCMQSA-M","CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC",11.06,11.33,{"v":0.012432735254442643,"d":"0.01"},{"v":1.9999998098879304,"d":"2.00"},47,0,1,0.004,845.61,3,7,null,7.1,{"v":-6.7,"d":"-6.70"},{"v":-7.3,"d":"-7.30"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.2,"d":"2.20"},{"$nulls":6},{"v":9.79,"d":"9.790"},{"v":9.21,"d":"9.210"},8.512,0]
[36147,847.60913,"C49H86NO8P","PE(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoethanolamines","map00260+C00350","C00350",null,"HMDB09507",{"$nulls":4},"GVEPBCYVPDPMLO-JRXWFAPSSA-N","CCCCCC=CCC=CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP(O)(=O)OCCN",13.28,13.27,{"v":0.05935094310276782,"d":"0.06"},{"v":0.9999999205671828,"d":"1.00"},45,0,1,{"v":2E-3,"d":"0.002"},847.61,2,5,null,7.8,{"v":-6.7,"d":"-6.70"},{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":13.28,"d":"13.280"},{"v":13.14,"d":"13.140"},12.429,0,{"$nulls":8},"hsa","dme"]
[36202,850.47614,"C42H76O13P2","PGP(18:1(9Z)/18:3(9Z,12Z,15Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB13539",{"$nulls":5},"CCCCCCCCC=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCC=C/CC=C/CC=C/CC",11.14,7.74,{"v":3.892717834392052e-13,"d":"0.00"},{"v":2.996642821391721,"d":"3.00"},42,0,2,0.0047,850.99,4,8,null,-3.41,-6.74,-7.35,{"$nulls":3},1.35,2.04,6.53,13.7,{"$nulls":4},6.388,{"v":5.48,"d":"5.480"},{"v":4.27,"d":"4.270"},0]
[36214,851.13635,"C25H40N7O18P3S","3-acetoacetyl-CoA",{"$nulls":4},"Metacyc",{"$nulls":5},"3-ACETOACETYL-COA",{"$nulls":4},"CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N",-7.17,-8.38,{"v":1.2838857436455514E-4,"d":"0.00"},{"v":4.037286932290967,"d":"4.04"},22,2,3,0.011,851.14,9,18,null,5.1,{"v":3.4,"d":"3.40"},{"v":-7,"d":"-7.00"},{"$nulls":3},{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":6,"d":"6.00"},{"v":10.4,"d":"10.40"},{"$nulls":3},{"v":-10.34,"d":"-10.340"},{"v":-11.92,"d":"-11.920"},-12.785,0]
[36279,853.152,"C25H42N7O18P3S","3-Hydroxybutanoyl-CoA",{"$nulls":4},"KEGG",null,null,"C05116",{"$nulls":4},1541,null,"QHHKKMYHDBRONY-LRJFFYKASA-N","CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12",-7.32,-8.77,{"v":1.2838857449044768E-4,"d":"0.00"},{"v":3.999251553971974,"d":"4.00"},22,2,3,0.012,853.15,10,18,null,5.1,{"v":3.4,"d":"3.40"},{"v":-3.9,"d":"-3.90"},{"v":-7,"d":"-7.00"},null,null,{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":6,"d":"6.00"},{"v":12.6,"d":"12.60"},{"$nulls":3},{"v":-10.73,"d":"-10.730"},{"v":-12.31,"d":"-12.310"},-13.151,0]
[36286,853.30634,"C32H55NO25","Lacto-n-fucopentaoseI",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB06705",{"$nulls":4},"DTVXXTISAIGIBA-GZPGEGJMSA-N","C[C@@H]1O[C@@H](OC2[C@H](OC3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O",-9.89,-9.89,{"v":9.239974671667945e-13,"d":"0.00"},{"v":5.903411650527041E-3,"d":"0.01"},17,0,0,0.019,853.31,16,25,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,{"v":11.5,"d":"11.50"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.5,"d":"12.50"},{"v":12.9,"d":"12.90"},{"v":13.2,"d":"13.20"},{"v":13.6,"d":"13.60"},{"v":14.1,"d":"14.10"},{"v":-9.89,"d":"-9.890"},{"v":-9.89,"d":"-9.890"},-9.894,0]
[36346,855.57782,"C50H82NO8P","PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:4(7Z,10Z,13Z,16Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08515",{"$nulls":4},"QXFLCSRGTJSRSB-FHXFQLHXSA-N","CCCCCCCCC=CCC=CCC=CCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC",9.3,10.98,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},41,0,1,{"v":0,"d":"0.000"},855.58,0,4,1,-6.8,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":10.99,"d":"10.990"},{"v":10.99,"d":"10.990"},10.991,0,{"$nulls":8},"hsa","dme"]
[36382,856.75199,"C55H100O6","[GL (17:0/17:1/18:2)] 1-heptadecanoyl-2-(9Z-heptadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010106",{"$nulls":5},"NPAHFGCGWUHGQY-QBNSGYKLSA-N",{"$nulls":30},0]
[36437,858.5387,"C42H84O13P2","PGP(18:0/18:0)",null,4,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB13504",{"$nulls":5},"CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC",12.59,9.19,{"v":3.892717834392052e-13,"d":"0.00"},{"v":2.996642821391721,"d":"3.00"},46,0,2,0.0047,859.06,4,8,null,-3.41,-6.74,-7.35,{"$nulls":3},1.35,2.04,6.53,13.7,{"$nulls":4},7.835,6.928,5.718,0]
[36478,859.70301,"C49H98NO8P","[PC (23:0/18:0)] 1-tricosanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011130",{"$nulls":5},"RTDPFBUNOKWLKL-QZNUWAOFSA-N",{"$nulls":30},0]
[36507,860.78329,"C55H104O6","[GL (16:1/18:0/18:0)] 1-(9Z-hexadecenoyl)-2,3-dioctadecanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","KEGG_Lipidmaps_HMDB","Triradylglycerols","map00561+C00422","C00422","LMGL03010082","HMDB05421",{"$nulls":3},4781,"CDKITPQUODTFLF-FQFQCYJKSA-N","CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC",20.34,20.34,{"v":3.828114197526419e-16,"d":"0.00"},{"v":0,"d":"0.00"},53,0,0,{"v":0,"d":"0.000"},860.78,0,3,null,-6.6,{"v":-7,"d":"-7.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":20.34,"d":"20.340"},{"v":20.34,"d":"20.340"},20.341,0,{"$nulls":8},"hsa","dme"]
[36545,862.55713,"C45H83O13P","PI(18:1(11Z)/18:1(9Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09825",{"$nulls":4},"FTAJUMMOKVEZBE-BPSMPOADSA-N","CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC",10.05,8.45,{"v":9.976311574842423e-13,"d":"0.00"},{"v":1.0005207378617589,"d":"1.00"},40,0,1,0.007,862.56,6,9,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":1.8,"d":"1.80"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.7,"d":"13.70"},{"v":14.6,"d":"14.60"},{"v":15.4,"d":"15.40"},null,null,{"v":7.69,"d":"7.690"},{"v":7.67,"d":"7.670"},7.672,0]
[36603,865.3157,"C44H51NO17","Cassinine",null,4,null,null,"KEGG",null,null,"C09934",{"$nulls":3},"62948-58-7",null,null,"DSIMUNJDGBYLQE-NGZMAJMFSA-N","CC[C@@H]1CCC(=O)O[C@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4[C@@H](OC(=O)c5ccccc5)[C@]3(O[C@@]4(C)COC(=O)c3cccnc13)[C@@H]2C",3.05,2.99,{"v":3.9810706298367762E-7,"d":"0.00"},{"v":0,"d":"0.00"},15,2,0,{"v":0,"d":"0.000"},865.32,0,10,null,2.6,{"v":-4.3,"d":"-4.30"},{"v":-6.3,"d":"-6.30"},{"v":-6.7,"d":"-6.70"},{"v":-7,"d":"-7.00"},{"$nulls":9},{"v":3.05,"d":"3.050"},{"v":3.05,"d":"3.050"},3.046,0]
[36635,866.73634,"C56H98O6","[GL (17:0/18:2/18:3)] 1-heptadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010222",{"$nulls":5},"YKYBJYBGJSSOPS-BAIMUXHHSA-N",{"$nulls":30},0]
[36676,868.75199,"C56H100O6","[GL (17:2/18:0/18:0)] 1-(9Z,12Z-heptadecadienoyl)-2,3-di-(9Z-octadecenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010187",{"$nulls":5},"BMSDHYZLQWTKSQ-LSJAAEOESA-N",{"$nulls":30},0]
[36727,871.14143,"C28H40N7O17P3S","S-Benzoate coenzyme A",null,null,"Central","Amino Acid Metabolism","KEGG_Metacyc_HMDB","Phenylalanine metabolism__Benzoate degradation via CoA ligation__Ethylbenzene degradation","map00360+C00512","C00512",null,"HMDB02252","BENZOYLCOA","6756-74-7",8952,6574,"VEVJTUNLALKRNO-VBDPZXIHSA-N","CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1",-5.1,-6.55,{"v":1.2838857449044768E-4,"d":"0.00"},{"v":3.999251553971974,"d":"4.00"},21,3,3,{"v":0.01,"d":"0.010"},871.14,9,17,null,5.1,{"v":3.4,"d":"3.40"},{"v":-3.9,"d":"-3.90"},{"v":-7,"d":"-7.00"},null,null,{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":6,"d":"6.00"},{"v":12.6,"d":"12.60"},{"$nulls":3},{"v":-8.51,"d":"-8.510"},{"v":-10.09,"d":"-10.090"},-10.934,0,null,"Benzoyl-CoA","Central","TBR",null,"pfa","lma","tcr","Humancyc_hsa","dme"]
[36743,872.2123630000001,"C39H40N2O21","celosianin I",{"$nulls":4},"Metacyc","superpathway of betalain biosynthesis __ amaranthin biosynthesis",{"$nulls":4},"CPD-8675",{"$nulls":3},"VYAFZESLHLWKCS-AHJBFHQGSA-L","OCC1OC(OC2=CC3=C(C=C2O)[N+](=CC=C2CC(NC(=C2)C(O)=O)C(O)=O)C(C3)C(O)=O)C(OC2OC(C(O)C(O)C2OC(=O)C=CC2=CC=C(O)C=C2)C(O)=O)C(O)C1O",-4.65,-4.78,{"v":1.000000000000006,"d":"1.00"},{"v":5.083976775473746,"d":"5.08"},14,2,0,0.014,873.22,12,21,1,-5.3,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":1.4,"d":"1.40"},{"v":2.7,"d":"2.70"},{"v":3.3,"d":"3.30"},{"v":3.9,"d":"3.90"},{"v":8.4,"d":"8.40"},{"v":9.4,"d":"9.40"},{"v":18.7,"d":"18.70"},{"v":19.7,"d":"19.70"},{"v":-10.03,"d":"-10.030"},{"v":-13.75,"d":"-13.750"},-14.828,0]
[36782,873.71866,"C50H100NO8P","[PC (17:0/25:0)] 1-heptadecanoyl-2-pentacosanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01010723",{"$nulls":5},"AZEHGGBGTLWBHT-UHFFFAOYSA-N",{"$nulls":30},0]
[36834,876.42291,"C39H54N15O9","Neuromedin C 1-8",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB13019",null,"157623-03-5",{"$nulls":3},"CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC(=O)C[NH3+])C(=O)NCC(=O)N[C@@H](Cc4cnc[nH]4)C(N)=O",-6.63,-10.82,{"v":0.08611191404804082,"d":"0.09"},{"v":0.005507587432536216,"d":"0.01"},24,4,0,0.0148,876.94,13,11,null,7.9,7,6.42,{"$nulls":3},11.51,11.89,12.18,12.47,12.85,{"$nulls":3},-9.942,-7.324,{"v":-6.66,"d":"-6.660"},0]
[36875,877.18838,"C28H46N7O17P3S","5-Methylhex-4-enoyl-CoA",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG","Geraniol degradation","map00281+C16470","C16470",{"$nulls":6},"BEYYLHUMFMWPLH-AXEMQUGESA-N","CC(=CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C",-5.24,-6.69,{"v":1.1768101873610434E-4,"d":"0.00"},{"v":3.999329409387482,"d":"4.00"},23,2,3,{"v":0.01,"d":"0.010"},877.1883733,9,17,null,5.062066378,3.36761204,-3.870255717,-7.028104838,null,null,0.813679411,1.833404518,2.67877118,5.962582184,12.60795283,{"$nulls":3},-8.646,-10.229,-11.072,0]
[36907,878.73634,"C57H98O6","[GL (16:0/18:3/20:3)] 1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010394",{"$nulls":5},"RCTFSXXAFDXOOG-ZHQRDAHOSA-N",{"$nulls":30},0]
[36966,880.75199,"C57H100O6","TG(18:1(9Z)/18:1(9Z)/18:3(6Z,9Z,12Z))[iso6]",null,4,null,"Lipids: Glycerolipids","HMDB","Triradylglycerols",{"$nulls":3},"HMDB10459",{"$nulls":4},"GOEUQPTVSLNGLY-SIPJYBKGSA-N","CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC",19.78,19.78,{"v":3.828114197526419e-16,"d":"0.00"},{"v":0,"d":"0.00"},51,0,0,{"v":0,"d":"0.000"},880.75,0,3,null,-6.6,{"v":-7,"d":"-7.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":19.78,"d":"19.780"},{"v":19.78,"d":"19.780"},19.782,0]
[37007,882.76764,"C57H102O6","[GL (17:1/18:3/19:0)] 1-(9Z-heptadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-nonadecanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010332",{"$nulls":5},"ZJDDEUYNBIOFRR-QWTRSRHNSA-N",{"$nulls":30},0]
[37032,884.5415,"C47H81O13P","PI(16:0/22:5(4Z,7Z,10Z,13Z,16Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09795",{"$nulls":4},"HNDKJAKTGIPBNM-YTQFFZBCSA-N","CCCCCC=CCC=CCC=CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCC=CCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O",9.85,8.25,{"v":9.976311574842423e-13,"d":"0.00"},{"v":1.0005207378617589,"d":"1.00"},39,0,1,0.007,884.54,6,9,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":1.8,"d":"1.80"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.7,"d":"13.70"},{"v":14.6,"d":"14.60"},{"v":15.4,"d":"15.40"},null,null,{"v":7.5,"d":"7.500"},{"v":7.48,"d":"7.480"},7.475,0]
[37074,884.78329,"C57H104O6","[GL (16:0/16:1/22:2)] 1-hexadecanoyl-2-(9Z-hexadecenoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010417",{"$nulls":5},"GLPSWGYMFAIAQL-FOBTXRDNSA-N",{"$nulls":30},0]
[37128,886.79894,"C57H106O6","[GL (16:1/18:0/20:1)] 1-(9Z-hexadecenoyl)-2-octadecanoyl-3-(11Z-eicosenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","KEGG_Lipidmaps_HMDB","Triradylglycerols","map00561+C00422","C00422","LMGL03010235","HMDB05424",{"$nulls":4},"MMEBJAFEPYJMGH-MOJLPSOPSA-N","CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC",20.87,20.87,{"v":3.828114197526419e-16,"d":"0.00"},{"v":0,"d":"0.00"},54,0,0,{"v":0,"d":"0.000"},886.8,0,3,null,-6.6,{"v":-7,"d":"-7.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":20.87,"d":"20.870"},{"v":20.87,"d":"20.870"},20.868,0,{"$nulls":8},"hsa","dme"]
[37165,887.73431,"C51H102NO8P","[PC (21:0/22:0)] 1-heneicosanoyl-2-docosanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011074",{"$nulls":5},"QBLXLMCDYZRFOA-UHFFFAOYSA-N",{"$nulls":30},0]
[37206,888.81459,"C57H108O6","[GL (16:0/17:0/21:0)] 1-(9Z-hexadecenoyl)-2-heptadecanoyl-3-heneicosanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010322",{"$nulls":5},"MGUYNDGSMHIGEB-YWGGJCCTSA-N",{"$nulls":30},0]
[37253,890.73634,"C58H98O6","[GL (16:0/17:0/22:6)] 1-hexadecanoyl-2-(9Z-heptadecenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010714",{"$nulls":5},"ASHYPKAQBLSNHV-FBODCSNYSA-N",{"$nulls":30},0]
[37273,891.67169,"C52H94NO8P","PC(20:4(8Z,11Z,14Z,17Z)/24:1(15Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08487",{"$nulls":4},"RTLKZHPZDAOHIP-UBNNJMENSA-N","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C",11.64,13.32,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},47,0,1,{"v":0,"d":"0.000"},891.67,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":13.33,"d":"13.330"},{"v":13.33,"d":"13.330"},13.328,0,{"$nulls":8},"hsa","dme"]
[37308,892.75199,"C58H100O6","[GL (16:0/17:0/22:6)] 1-hexadecanoyl-2-heptadecanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010648",{"$nulls":5},"AFOLAZWOEZYEBM-PNXBFWNTSA-N",{"$nulls":30},0]
[37364,895.703,"C52H98NO8P","PC(24:0/20:3(5Z,8Z,11Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphocholines","map00260+C00157","C00157",null,"HMDB08770",{"$nulls":4},"CJQYOTZFGCMSNR-OLURFXTCSA-N","CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCC=CCCCCC",12.36,14.04,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},49,0,1,{"v":0,"d":"0.000"},895.7,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":14.05,"d":"14.050"},{"v":14.05,"d":"14.050"},14.052,0,{"$nulls":8},"hsa","dme"]
[37405,897.71866,"C52H100NO8P","[PC (22:1/22:1)] 1,2-di-(13Z-docosenoyl)-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","KEGG_Lipidmaps_HMDB","Glycerophosphocholines","map00260+C00157","C00157","LMGP01011110","HMDB08578",{"$nulls":4},"SDEURMLKLAEUAY-JFSPZUDSSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C",12.72,14.4,{"v":1.0000000000000002,"d":"1.00"},{"v":1.9999999205671828,"d":"2.00"},50,0,1,{"v":0,"d":"0.000"},897.72,0,4,1,-6.7,{"v":-7.4,"d":"-7.40"},{"$nulls":3},{"v":1,"d":"1.00"},{"v":1.9,"d":"1.90"},{"$nulls":7},{"v":14.41,"d":"14.410"},{"v":14.41,"d":"14.410"},14.414,0,{"$nulls":8},"hsa","dme"]
[37433,898.79894,"C58H106O6","[GL (17:2/18:0/20:0)] 1-(9Z,12Z-heptadecadienoyl)-2-(9Z-octadecenoyl)-3-eicosanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010339",{"$nulls":5},"PQBIPDNXIMHJPU-VZZVIXIFSA-N",{"$nulls":30},0]
[37456,899.66153,"C50H94NO10P","1-26:0-2-18:2-phosphatidylserine",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-8412",{"$nulls":3},"AVAZXVGXHIJYLL-UVHDZWHOSA-M","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCC=CCC=CCCCCC",12.38,12.75,{"v":0.012432735254442643,"d":"0.01"},{"v":1.9999998098879304,"d":"2.00"},50,0,1,0.003,899.66,3,7,null,7.1,{"v":-6.7,"d":"-6.70"},{"v":-7.3,"d":"-7.30"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.2,"d":"2.20"},{"$nulls":6},{"v":11.21,"d":"11.210"},{"v":10.62,"d":"10.620"},9.929,0]
[37529,902.22189,"C34H43N6O21P","coenzyme &alpha;-F420-3",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-7613",{"$nulls":4},"CC(OP(O)(=O)OCC(O)C(O)C(O)CN1C2=NC(=O)NC(=O)C2=CC2=C1C=C(O)C=C2)C(=O)NC(CCC(=O)NC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(O)=O)C(O)=O",-3.78,-7.02,{"v":2.521886431508951e-13,"d":"0.00"},{"v":6.181230206802875,"d":"6.18"},25,3,1,0.014,902.22,13,21,null,-3.6,{"v":-6,"d":"-6.00"},{"$nulls":4},{"v":1.8,"d":"1.80"},{"v":3.1,"d":"3.10"},{"v":3.6,"d":"3.60"},{"v":4,"d":"4.00"},{"v":4.5,"d":"4.50"},{"v":7.3,"d":"7.30"},{"v":9.6,"d":"9.60"},{"v":13.1,"d":"13.10"},{"v":-13.7,"d":"-13.700"},{"v":-20.24,"d":"-20.240"},-22.683,0]
[37563,902.83024,"C58H110O6","[GL (18:0/18:0/19:0)] 1-octadecanoyl-2-(9Z-octadecenoyl)-3-nonadecanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010334",{"$nulls":5},"NAOSZALBTBBMRV-GTJVTHKGSA-N",{"$nulls":30},0]
[37604,904.75199,"C59H100O6","[GL (17:1/17:2/22:4)] 1-(9Z-heptadecenoyl)-2-(9Z,12Z-heptadecadienoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010848",{"$nulls":5},"UEFHPULXOPHERN-MFGOGSKMSA-N",{"$nulls":30},0]
[37654,906.76764,"C59H102O6","[GL (17:0/17:2/22:4)] 1-heptadecanoyl-2-(9Z,12Z-heptadecadienoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010777",{"$nulls":5},"GZAIKJXWYOICMN-PORNBJKXSA-N",{"$nulls":30},0]
[37695,908.78329,"C59H104O6","[GL (17:0/17:2/22:3)] 1-heptadecanoyl-2-(9Z,12Z-heptadecadienoyl)-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010638",{"$nulls":5},"UBKOHMJMAXISBN-ATNVLDGBSA-N",{"$nulls":30},0]
[37736,910.64516,"C55H91O8P","decaprenyl-phosphoryl-&beta;-D-ribose",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12040",{"$nulls":4},"CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OC1OC(CO)C(O)C1O",12.35,12.45,{"v":1.3393369485511866E-12,"d":"0.00"},{"v":1.0005183299315186,"d":"1.00"},33,0,1,0.004,910.65,4,6,null,-3,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},null,null,{"v":1.6,"d":"1.60"},{"v":12.3,"d":"12.30"},{"v":13.8,"d":"13.80"},{"v":14.8,"d":"14.80"},{"$nulls":4},{"v":11.89,"d":"11.890"},{"v":11.88,"d":"11.880"},11.874,0]
[37738,910.66866,"C59H90O7","Thermocryptoxanthin-13",null,4,null,null,"KEGG",null,null,"C15954",{"$nulls":6},"JEEGARLDXJKPPW-LTDAZHCASA-N","CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C[C@H](CC2(C)C)OC3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CCCCCCCCCC(C)C)O)O)O)C)/C)/C",{"v":13.4,"d":"13.40"},{"v":13.4,"d":"13.40"},{"v":6.424155635550505e-13,"d":"0.00"},{"v":6.7596334341250266E-4,"d":"0.00"},25,0,0,0.003,910.6686552,3,6,null,-3.649085098,-3.678638328,-3.947537381,-4.074930666,-4.939574374,null,12.21216607,13.21480793,14.73630621,{"$nulls":5},13.396,13.396,13.396,0]
[37787,912.57275,"C49H85O13P","PI(22:5(7Z,10Z,13Z,16Z,19Z)/18:0)",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09919",{"$nulls":4},"JKBGMGRETGIHEV-LHACAUHCSA-N","CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O",10.74,9.14,{"v":9.976311574842423e-13,"d":"0.00"},{"v":1.0005207378617589,"d":"1.00"},41,0,1,0.007,912.57,6,9,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":1.8,"d":"1.80"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.7,"d":"13.70"},{"v":14.6,"d":"14.60"},{"v":15.4,"d":"15.40"},null,null,{"v":8.39,"d":"8.390"},{"v":8.37,"d":"8.370"},8.364,0]
[37834,914.49219,"C43H80O16P2","PIP(16:0/18:2(9Z,12Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09926",{"$nulls":4},"GGTCSXOVHHAZTG-UXQBZAKQSA-N","CCCCCCC=CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O",9.04,5.38,{"v":7.982049259873938e-13,"d":"0.00"},{"v":2.9988342881580343,"d":"3.00"},40,0,2,0.008,914.49,7,11,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-7,"d":"-7.00"},null,{"v":1.1,"d":"1.10"},{"v":1.9,"d":"1.90"},{"v":6.2,"d":"6.20"},{"v":12.5,"d":"12.50"},{"v":13.1,"d":"13.10"},{"v":13.7,"d":"13.70"},{"v":14.9,"d":"14.90"},null,{"v":4.23,"d":"4.230"},{"v":3.08,"d":"3.080"},2.042,0]
[37894,915.289915,"C36H50N7O19P","methenyl-tetrahydrosarcinapterin",{"$nulls":4},"Metacyc","methyl-coenzyme M oxidation to CO2",{"$nulls":4},"CPD-11",{"$nulls":3},"QGOKDCXFEPTZCX-PBDRTIRUSA-K","CC1C2C(C)NC3=C(C(=O)N=C(N)N3)[N+]2=CN1C1=CC=C(CC(O)C(O)C(O)COC2OC(COP(O)(=O)OC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(O)=O)C(O)C2O)C=C1",-6.44,-9.51,{"v":1.0000000282814667,"d":"1.00"},{"v":4.996513493303996,"d":"5.00"},22,2,1,0.014,916.3,13,22,1,1.4,{"v":0.5,"d":"0.50"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},null,null,{"v":2,"d":"2.00"},{"v":3.2,"d":"3.20"},{"v":3.9,"d":"3.90"},{"v":4.4,"d":"4.40"},{"v":6.6,"d":"6.60"},{"v":12.3,"d":"12.30"},{"v":13.9,"d":"13.90"},null,{"v":-14.63,"d":"-14.630"},{"v":-20.01,"d":"-20.010"},-21.268,0]
[37935,916.75199,"C60H100O6","[GL (17:0/18:3/22:5)] 1-heptadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011147",{"$nulls":5},"UBUIEAUNWCKHJN-CFZGWPIOSA-N",{"$nulls":30},0]
[37959,917.21968,"C31H50N7O17P3S","Geranoyl-CoA",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG_Metacyc","Geraniol degradation","map00281+C01920","C01920",null,null,"CPD-1827",null,5330,null,"FWLPCGPDGSQPGT-INWWUXCZSA-N","CC(C)=CCC\\C(C)=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12",-3.88,-5.32,{"v":1.2838857449044768E-4,"d":"0.00"},{"v":3.999251553971974,"d":"4.00"},24,2,3,{"v":0.01,"d":"0.010"},917.22,9,17,null,5.1,{"v":3.4,"d":"3.40"},{"v":-3.9,"d":"-3.90"},{"v":-7,"d":"-7.00"},null,null,{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":6,"d":"6.00"},{"v":12.6,"d":"12.60"},{"$nulls":3},{"v":-7.28,"d":"-7.280"},{"v":-8.87,"d":"-8.870"},-9.708,0,null,"cis-Geranyl-CoA"]
[37986,918.76764,"C60H102O6","[GL (17:2/20:2/20:3)] 1-(9Z,12Z-heptadecadienoyl)-2-(11Z,14Z-eicosadienoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010865",{"$nulls":5},"RXWUKTUTTKVNEV-GTXOQDAUSA-N",{"$nulls":30},0]
[38055,920.78329,"C60H104O6","[GL (17:0/18:0/22:4)] 1-(9Z-heptadecenoyl)-2-(9Z-octadecenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010992",{"$nulls":5},"AKNZUZRTEOFAGJ-WGVHKXSKSA-N",{"$nulls":30},0]
[38093,922.79894,"C60H106O6","[GL (17:0/18:2/22:3)] 1-heptadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010837",{"$nulls":5},"GFCCYYWSDQIQBH-FBSMQNFNSA-N",{"$nulls":30},0]
[38134,924.72069,"C61H96O6","TG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]",null,4,null,"Lipids: Glycerolipids","HMDB","Triradylglycerols",{"$nulls":3},"HMDB10510",{"$nulls":4},"ACBQPKXRQKGWDK-ZPRUNIPGSA-N","CCC=CCC=CCC=CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC",19.39,19.39,{"v":3.828114197526419e-16,"d":"0.00"},{"v":0,"d":"0.00"},49,0,0,{"v":0,"d":"0.000"},924.72,0,3,null,-6.6,{"v":-7,"d":"-7.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":19.39,"d":"19.390"},{"v":19.39,"d":"19.390"},19.389,0]
[38180,926.63183,"C55H92O7P2","Undecaprenyl diphosphate",null,4,null,"Glycan Biosynthesis and Metabolism","KEGG_HMDB","Peptidoglycan biosynthesis","map00550+C03543","C03543",null,"HMDB01469",null,"31867-59-1",9863,3706,"NTXGVHCCXVHYCL-RDQGWRCRSA-N","CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O",16.89,14.75,{"v":0,"d":"0.00"},{"v":2.9754949974402627,"d":"2.98"},35,0,2,0.003,926.63,3,5,{"$nulls":7},{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":7.4,"d":"7.40"},{"$nulls":5},{"v":12.48,"d":"12.480"},{"v":11.85,"d":"11.850"},10.601,0]
[38185,926.73634,"C61H98O6","[GL (18:3/20:3/20:4)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011317",{"$nulls":5},"NZUGCIOVOJPZOH-MDITXENNSA-N",{"$nulls":30},0]
[38235,928.75199,"C61H100O6","[GL (18:2/20:3/20:4)] 1-(9Z,12Z-octadecadienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011240",{"$nulls":5},"KTQJKDYCGLGVKD-YTMABGHZSA-N",{"$nulls":30},0]
[38292,929.78126,"C54H108NO8P","[PE (24:0/25:0)] 1-tetracosanoyl-2-pentacosanoyl-sn-glycero-3-phosphoethanolamine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphoethanolamines",null,null,"LMGP02010086",{"$nulls":5},"BYOCQIYDXISPGE-UHFFFAOYSA-N",{"$nulls":30},0]
[38317,930.76764,"C61H102O6","[GL (16:0/20:3/22:5)] 1-hexadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011376",{"$nulls":5},"SXPNDSDJCAMVGC-YHZDBAQESA-N",{"$nulls":30},0]
[38360,932.78329,"C61H104O6","[GL (18:3/20:0/20:4)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2-eicosanoyl-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011091",{"$nulls":5},"KHDITCSMGCKKMC-DQKWXDKHSA-N",{"$nulls":30},0]
[38424,934.79894,"C61H106O6","[GL (16:0/20:5/22:0)] 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(13Z-docosenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011192",{"$nulls":5},"IXUSYSTUUMOVAF-MHYPJPEVSA-N",{"$nulls":30},0]
[38425,934.79894,"C61H106O6","[GL (16:0/20:4/22:0)] 1-(9Z-hexadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(13Z-docosenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011193",{"$nulls":5},"IORHWEVOWYUXPG-CUWDCKLISA-N",{"$nulls":30},0]
[38485,936.81459,"C61H108O6","[GL (16:0/20:0/22:4)] 1-hexadecanoyl-2-(11Z-eicosenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011139",{"$nulls":5},"CRLFGNHEFRZUBL-IJDLNFBZSA-N",{"$nulls":30},0]
[38516,938.73634,"C62H98O6","[GL (17:0/20:5/22:5)] 1-(9Z-heptadecenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011753",{"$nulls":5},"ONPKEBIXUMTXKU-QNVPXRIISA-N",{"$nulls":30},0]
[38581,940.75199,"C62H100O6","[GL (17:0/20:4/22:6)] 1-heptadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011689",{"$nulls":5},"BWTVFLNFMLGHIC-ZEDWRISXSA-N",{"$nulls":30},0]
[38623,942.52344,"C45H84O16P2","PIP(18:1(9Z)/18:1(9Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09974",{"$nulls":4},"ISKUBHYPLQMTBH-HTTWJMIOSA-N","CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCC=CCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O",9.92,6.27,{"v":7.982049259873938e-13,"d":"0.00"},{"v":2.9988342881580343,"d":"3.00"},42,0,2,0.007,942.52,7,11,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-7,"d":"-7.00"},null,{"v":1.1,"d":"1.10"},{"v":1.9,"d":"1.90"},{"v":6.2,"d":"6.20"},{"v":12.5,"d":"12.50"},{"v":13.1,"d":"13.10"},{"v":13.7,"d":"13.70"},{"v":14.9,"d":"14.90"},null,{"v":5.12,"d":"5.120"},{"v":3.97,"d":"3.970"},2.931,0]
[38648,942.86154,"C61H114O6","[GL (18:0/18:2/22:0)] 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-docosanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010897",{"$nulls":5},"VTHDNMHRPKXWMZ-VCHSCQONSA-N",{"$nulls":30},0]
[38706,944.87719,"C61H116O6","[GL (16:0/20:0/22:0)] 1-(9Z-hexadecenoyl)-2-eicosanoyl-3-docosanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010824",{"$nulls":5},"VKUAEAODWAXDET-ZKVGIWGASA-N",{"$nulls":30},0]
[38715,944.87719,"C61H116O6","[GL (18:0/19:0/21:0)] 1-(9Z-octadecenoyl)-2-nonadecanoyl-3-heneicosanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011033",{"$nulls":5},"ROHSIXGAUODFBA-FBXRAONGSA-N",{"$nulls":30},0]
[38761,946.89284,"C61H118O6","[GL (18:0/19:0/21:0)] 1-octadecanoyl-2-nonadecanoyl-3-heneicosanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03010960",{"$nulls":5},"QHWVQOIWQSXRRV-QPUWJJAWSA-N",{"$nulls":30},0]
[38822,950.73634,"C63H98O6","[GL (18:3/20:4/22:5)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps_HMDB","Triradylglycerols",null,null,"LMGL03012023","HMDB10515",{"$nulls":4},"HDVLWZUIDQAXDZ-YSJMQRGUSA-N","CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCC=CCC=CCC)COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC",19.92,19.92,{"v":3.6224424322506984E-16,"d":"0.00"},{"v":0,"d":"0.00"},50,0,0,{"v":0,"d":"0.000"},950.74,0,3,null,-6.6,{"v":-7.1,"d":"-7.10"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":19.92,"d":"19.920"},{"v":19.92,"d":"19.920"},19.916,0]
[38847,950.83024,"C62H110O6","[GL (17:0/20:0/22:4)] 1-(9Z-heptadecenoyl)-2-eicosanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011295",{"$nulls":5},"PUHRYEBWGILDSY-UOBRLAKXSA-N",{"$nulls":30},0]
[38886,952.75199,"C63H100O6","[GL (16:0/22:4/22:6)] 1-(9Z-hexadecenoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012087",{"$nulls":5},"DQYVDSPZECGLKR-DMALIGSMSA-N",{"$nulls":30},0]
[38914,952.84589,"C62H112O6","[GL (16:0/21:0/22:3)] 1-(9Z-hexadecenoyl)-2-heneicosanoyl-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011428",{"$nulls":5},"KMHUWESJGXIKQO-YHUHXTOSSA-N",{"$nulls":30},0]
[38982,956.53312,"C46H72N10O12","Cyanopeptolin A",{"$nulls":4},"KEGG",null,null,"C15742",{"$nulls":6},"XKZZUWLVOGBTLH-UHFFFAOYSA-N","CCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCN=C(N)N)O)CC(C)C)C)CC3=CC=CC=C3)C(C)C)C",-5.33,-2.46,{"v":0.9844135449763644,"d":"0.98"},{"v":1.000044092222694,"d":"1.00"},18,1,0,0.009,956.5331178,9,14,null,10.80043023,-2.936837713,-3.462258441,{"$nulls":3},3.664360622,13.39591827,14.21032054,14.73620884,15.27805218,{"$nulls":3},-4.063,-5.508,-5.052,0]
[39021,956.87719,"C62H116O6","[GL (18:0/20:0/21:0)] 1-(9Z-octadecenoyl)-2-(11Z-eicosenoyl)-3-heneicosanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011180",{"$nulls":5},"DWJFPKSQJAWKHS-SMNUNCILSA-N",{"$nulls":30},0]
[39046,958.79894,"C63H106O6","[GL (20:0/20:3/20:5)] 1-eicosanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011551",{"$nulls":5},"DEGARZFHWKYSKY-DQYOWWGJSA-N",{"$nulls":30},0]
[39107,960.81459,"C63H108O6","[GL (18:0/20:5/22:0)] 1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(13Z-docosenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011643",{"$nulls":5},"CLKXZBOCERZTFN-UVSCZJQCSA-N",{"$nulls":30},0]
[39113,960.81459,"C63H108O6","[GL (18:2/20:0/22:4)] 1-(9Z,12Z-octadecadienoyl)-2-(11Z-eicosenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011675",{"$nulls":5},"UMYZGEDKBWBFQA-UYHCHYCGSA-N",{"$nulls":30},0]
[39178,962.83024,"C63H110O6","[GL (17:2/21:0/22:4)] 1-(9Z,12Z-heptadecadienoyl)-2-heneicosanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011813",{"$nulls":5},"UICIIYJVWPAVGD-SKPQVXJNSA-N",{"$nulls":30},0]
[39232,964.84589,"C63H112O6","[GL (18:0/20:2/22:2)] 1-(9Z-octadecenoyl)-2-(11Z,14Z-eicosadienoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011591",{"$nulls":5},"PIZKEXJUEDRGCV-VOYVFTIKSA-N",{"$nulls":30},0]
[39245,965.27719,"C33H58N7O18P3S","(S)-3-Hydroxydodecanoyl-CoA",null,null,"Central","Lipid Metabolism","KEGG_Metacyc_HMDB","Fatty acid elongation in mitochondria__Fatty acid metabolism","map00062+C05262","C05262",null,"HMDB03936","CPD0-2107",null,396,36644,"IJFLXRCJWPKGKJ-AGWWUHEJSA-N","CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12",-3.68,-5.13,{"v":1.2838857449044768E-4,"d":"0.00"},{"v":3.999251553971974,"d":"4.00"},30,2,3,{"v":0.01,"d":"0.010"},965.28,10,18,null,5.1,{"v":3.4,"d":"3.40"},{"v":-3.9,"d":"-3.90"},{"v":-7,"d":"-7.00"},null,null,{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":6,"d":"6.00"},{"v":12.6,"d":"12.60"},{"$nulls":3},{"v":-7.09,"d":"-7.090"},{"v":-8.67,"d":"-8.670"},-9.517,0,null,null,"Central","TBR",null,"pfa","lma","tcr","hsa","dme"]
[39287,966.86154,"C63H114O6","[GL (18:0/20:3/22:0)] 1-octadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(13Z-docosenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011422",{"$nulls":5},"MJEBHXWSLTWPCM-BRTGUBACSA-N",{"$nulls":30},0]
[39352,970.55475,"C47H88O16P2","PIP(18:1(15Z)/20:1(11Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB09969",{"$nulls":4},"JWGWABWZMACJHR-UWRIDJATSA-N","CCCCCCCCC=CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O",10.81,7.16,{"v":7.982049259873938e-13,"d":"0.00"},{"v":2.9988342881580343,"d":"3.00"},44,0,2,0.007,970.55,7,11,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-7,"d":"-7.00"},null,{"v":1.1,"d":"1.10"},{"v":1.9,"d":"1.90"},{"v":6.2,"d":"6.20"},{"v":12.5,"d":"12.50"},{"v":13.1,"d":"13.10"},{"v":13.7,"d":"13.70"},{"v":14.9,"d":"14.90"},null,{"v":6.01,"d":"6.010"},{"v":4.86,"d":"4.860"},{"v":3.82,"d":"3.820"},0]
[39377,970.89284,"C63H118O6","[GL (20:0/20:0/20:0)] 1-eicosanoyl-2,3-di-(11Z-eicosenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","KEGG_Lipidmaps_HMDB","Triradylglycerols","map00561+C00422","C00422","LMGL03011079","HMDB05418",{"$nulls":4},"QPNVLDQSHXVPMG-JMYPUKFOSA-N","CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC",23.54,23.54,{"v":3.828114197526419e-16,"d":"0.00"},{"v":0,"d":"0.00"},60,0,0,{"v":0,"d":"0.000"},970.89,0,3,null,-6.6,{"v":-7,"d":"-7.00"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":23.54,"d":"23.540"},{"v":23.54,"d":"23.540"},23.535,0,{"$nulls":8},"hsa","dme"]
[39412,972.81459,"C64H108O6","[GL (19:0/20:5/22:3)] 1-nonadecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011929",{"$nulls":5},"XNTZNKHGHHEHQX-DCBRJJRYSA-N",{"$nulls":30},0]
[39444,973.28227,"C35H58N7O17P3S","5-cis-8-cis-Tetradecadienoyl-CoA",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB02288",{"$nulls":3},6595,"MJBZUCVXTFUVFY-MURFETPASA-N","CCCCCC=CCC=CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N",-2.29,-3.74,{"v":1.2838857449044768E-4,"d":"0.00"},{"v":3.999251553971974,"d":"4.00"},30,2,3,0.009,973.28,9,17,null,5.1,{"v":3.4,"d":"3.40"},{"v":-3.9,"d":"-3.90"},{"v":-7,"d":"-7.00"},null,null,{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":6,"d":"6.00"},{"v":12.6,"d":"12.60"},{"$nulls":3},{"v":-5.7,"d":"-5.700"},{"v":-7.28,"d":"-7.280"},-8.121,0]
[39508,976.84589,"C64H112O6","[GL (17:0/22:3/22:3)] 1-heptadecanoyl-2,3-di-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011720",{"$nulls":5},"GJLFDNRFPVLZNE-BNAHWKKFSA-N",{"$nulls":30},0]
[39551,978.76764,"C65H102O6","TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]",null,4,null,"Lipids: Glycerolipids","HMDB","Triradylglycerols",{"$nulls":3},"HMDB10546",{"$nulls":4},"ZUNWODIBMWYUGB-SQSZVPJQSA-N","CCCCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC",20.81,20.81,{"v":3.6224424322506984E-16,"d":"0.00"},{"v":0,"d":"0.00"},52,0,0,{"v":0,"d":"0.000"},978.77,0,3,null,-6.6,{"v":-7.1,"d":"-7.10"},{"v":-7.5,"d":"-7.50"},{"$nulls":11},{"v":20.81,"d":"20.810"},{"v":20.81,"d":"20.810"},20.805,0]
[39576,979.52994,"C46H83N3O15P2","[GP (16:0/18:0/2:0/2:0)] 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-cytidine-5'-diphosphate",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","CDP-Glycerols",null,null,"LMGP13010002",{"$nulls":5},"SUOOPPGQEZMSRO-PAKZJQHWSA-N",{"$nulls":30},0]
[39633,982.79894,"C65H106O6","[GL (20:3/20:4/22:3)] 1-(8Z,11Z,14Z-eicosatrienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012113",{"$nulls":5},"INLJTRRMVXRCFT-NWOPEQKCSA-N",{"$nulls":30},0]
[39643,982.79894,"C65H106O6","[GL (20:0/20:3/22:6)] 1-(11Z-eicosenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012204",{"$nulls":5},"JPKFIYBZCCTFSZ-XHWBYJPVSA-N",{"$nulls":30},0]
[39692,984.81459,"C65H108O6","[GL (18:0/22:3/22:5)] 1-(9Z-octadecenoyl)-2-(10Z,13Z,16Z-docosatrienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012187",{"$nulls":5},"WRKDQHVEHNVJLR-ALNBRXLKSA-N",{"$nulls":30},0]
[39750,986.83024,"C65H110O6","[GL (18:3/22:0/22:5)] 1-(9Z,12Z,15Z-octadecatrienoyl)-2-docosanoyl-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012189",{"$nulls":5},"JVGBCYKBEMFOFZ-DXYHKZAHSA-N",{"$nulls":30},0]
[39775,988.84589,"C65H112O6","[GL (20:0/20:5/22:0)] 1-(11Z-eicosenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(13Z-docosenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011986",{"$nulls":5},"SQDWMTIVEDWBGH-LFZOSQGSSA-N",{"$nulls":30},0]
[39813,990.86154,"C65H114O6","[GL (20:2/20:4/22:0)] 1-(11Z,14Z-eicosadienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-docosanoyl-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011917",{"$nulls":5},"MYDOGIDLRSODOO-IYAMHWEUSA-N",{"$nulls":30},0]
[39842,992.87719,"C65H116O6","[GL (20:0/20:0/22:3)] 1,2-di-(11Z-eicosenoyl)-3-(10Z,13Z,16Z-docosatrienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03011798",{"$nulls":5},"JWTIQDXWGVDPOC-LDMODJSYSA-N",{"$nulls":30},0]
[39907,996.47412,"C43H83O19P3","PIP2(18:0/16:1(9Z))",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB10060",{"$nulls":4},"SNWHXJLJAIUYCO-GQTHYMFFSA-N","CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(OP(O)(O)=O)[C@@H](OP(O)(O)=O)C1O",9.27,3.39,{"v":5.985786944905454e-13,"d":"0.00"},{"v":4.997813929017719,"d":"5.00"},43,0,3,0.008,996.47,8,13,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"$nulls":3},{"v":0.6,"d":"0.60"},{"v":1.2,"d":"1.20"},{"v":1.9,"d":"1.90"},{"v":5.7,"d":"5.70"},{"v":6.3,"d":"6.30"},{"v":12.6,"d":"12.60"},{"v":13.3,"d":"13.30"},{"v":14.3,"d":"14.30"},{"v":1.94,"d":"1.940"},{"v":-0.55,"d":"-0.550"},-2.408,0]
[39938,998.48981,"C43H85O19P3","PIP2(16:0/18:0)",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB10035",{"$nulls":4},"YWQDMMFQDDLESQ-NXVRDOABSA-N","CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(OP(O)(O)=O)[C@@H](OP(O)(O)=O)C1O",9.64,3.75,{"v":5.985786944905454e-13,"d":"0.00"},{"v":4.997813929017719,"d":"5.00"},44,0,3,0.008,998.49,8,13,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"$nulls":3},{"v":0.6,"d":"0.60"},{"v":1.2,"d":"1.20"},{"v":1.9,"d":"1.90"},{"v":5.7,"d":"5.70"},{"v":6.3,"d":"6.30"},{"v":12.6,"d":"12.60"},{"v":13.3,"d":"13.30"},{"v":14.3,"d":"14.30"},{"v":2.31,"d":"2.310"},{"v":-0.19,"d":"-0.190"},-2.046,0]
[39974,1000.84589,"C66H112O6","[GL (19:0/22:3/22:5)] 1-nonadecanoyl-2-(10Z,13Z,16Z-docosatrienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012322",{"$nulls":5},"RIJLPKGKYQHEKM-QFGRJBBESA-N",{"$nulls":30},0]
[40038,1004.87719,"C66H116O6","[GL (20:0/21:0/22:6)] 1-eicosanoyl-2-heneicosanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012294",{"$nulls":5},"DHNDNQAHNRHGNU-DMWGLHOXSA-N",{"$nulls":30},0]
[40041,1005.17821,"C36H46N7O19P3S","Naphthyl-2-methylene-succinyl-CoA",{"$nulls":3},"Xenobiotics Biodegradation and Metabolism","KEGG","1- and 2-Methylnaphthalene degradation","map00624+C14117","C14117",{"$nulls":6},"GZNYDKAZGJZRED-QEVJJUAOSA-N","CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(\\CC(O)=O)=C\\c1ccc2ccccc2c1",-4.06,-5.59,{"v":1.2787195257650828E-4,"d":"0.00"},{"v":4.998984579727972,"d":"5.00"},24,4,3,{"v":0.01,"d":"0.010"},1005.18,10,19,null,5.1,{"v":3.3,"d":"3.30"},{"v":-7,"d":"-7.00"},{"$nulls":3},{"v":0.8,"d":"0.80"},{"v":1.8,"d":"1.80"},{"v":2.7,"d":"2.70"},{"v":4.2,"d":"4.20"},{"v":6,"d":"6.00"},{"$nulls":3},{"v":-8.8,"d":"-8.800"},{"v":-12.09,"d":"-12.090"},-13.394,0]
[40106,1008.81459,"C67H108O6","[GL (20:3/22:2/22:6)] 1-(8Z,11Z,14Z-eicosatrienoyl)-2-(13Z,16Z-docosadienoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012506",{"$nulls":5},"ATKUUTFEKAJEAS-NEOMLOFDSA-N",{"$nulls":30},0]
[40159,1012.84589,"C67H112O6","[GL (20:2/22:0/22:6)] 1-(11Z,14Z-eicosadienoyl)-2-(13Z-docosenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012434",{"$nulls":5},"ZDJFUJBCLDPOAC-MVBJAKBLSA-N",{"$nulls":30},0]
[40173,1013.87516,"C60H120NO8P","[PC (26:0/26:0)] 1-hexacosanoyl-2-hexacosanoyl-sn-glycero-3-phosphocholine",null,4,null,"Lipids: Glycerophospholipids","Lipidmaps","Glycerophosphocholines",null,null,"LMGP01011199",{"$nulls":5},"OMKCPUXMNAEJHZ-UHFFFAOYSA-N",{"$nulls":30},0]
[40218,1017.34511,"C45H61O26","curcumin 4',4''-O-&beta;-D-digentiobioside",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-6626",{"$nulls":4},"C1(C(C(C(C(O1)COC2(C(C(C(C(O2)CO)O)O)O))O)O)O)OC3(=C(C=C(C=C3)C=CC(C=C(O)C=CC6(C=C(OC)C(OC4(OC(C(C(C4O)O)O)COC5(OC(C(C(C5O)O)O)CO)))=CC=6))=O)OC)",-4.32,-4.32,{"v":8.503637768493469e-13,"d":"0.00"},{"v":0.018909433120839588,"d":"0.02"},19,2,0,0.018,830.3,15,26,null,-3.7,-3.7,-3.7,-3.9,-3.9,null,10.8,{"v":11.7,"d":"11.70"},{"v":12.1,"d":"12.10"},{"v":12.5,"d":"12.50"},{"v":12.8,"d":"12.80"},{"v":13.5,"d":"13.50"},{"v":13.9,"d":"13.90"},{"v":14.4,"d":"14.40"},{"v":-4.32,"d":"-4.320"},{"v":-4.32,"d":"-4.320"},-4.325,0]
[40280,1020.90849,"C67H120O6","[GL (21:0/21:0/22:5)] 1,2-diheneicosanoyl-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012456",{"$nulls":5},"AJFMJBLBUHBJNR-SISDEPQGSA-N",{"$nulls":30},0]
[40305,1022.92414,"C67H122O6","[GL (20:0/22:2/22:2)] 1-eicosanoyl-2,3-di-(13Z,16Z-docosadienoyl)-sn-glycerol",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Triradylglycerols",null,null,"LMGL03012306",{"$nulls":5},"PYHADHHCSQOVDC-YZHRCPKRSA-N",{"$nulls":30},0]
[40339,1027.52991,"C50H83N3O15P2","CDP-DG(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB06991",{"$nulls":4},"VKSATYKCIFBIGQ-DPJFXASKSA-N","CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC",10.14,8.38,{"v":6.3099346622524529E-9,"d":"0.00"},{"v":2.000259050772111,"d":"2.00"},43,1,2,0.005,1027.53,5,12,null,0.8,{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-5.5,"d":"-5.50"},{"v":-7.1,"d":"-7.10"},null,{"v":1.9,"d":"1.90"},{"v":3.3,"d":"3.30"},{"v":12.6,"d":"12.60"},{"v":14,"d":"14.00"},{"$nulls":4},{"v":6.04,"d":"6.040"},{"v":5.67,"d":"5.670"},5.662,0]
[40372,1031.28776,"C37H60N7O19P3S","3-Hydroxy-OPC6-CoA",{"$nulls":4},"KEGG",null,null,"C16333",{"$nulls":6},"OMDQVIUYDJAWHX-YILSYMQESA-N","CC/C=C\\C[C@H]1[C@H](CCC1=O)CCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O)O)O)O",-3.97,-5.42,{"v":1.1768101873610434E-4,"d":"0.00"},{"v":3.999329409387482,"d":"4.00"},29,2,3,{"v":0.01,"d":"0.010"},1031.287753,10,19,null,5.062066378,3.36761204,-3.870255717,-7.028104838,null,null,0.813679411,1.833404518,2.67877118,5.962582184,12.60795283,{"$nulls":3},-7.377,-8.959,-9.803,0]
[40439,1041.30849,"C39H62N7O18P3S","(3S)-3-Hydroxylinoleoyl-CoA",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB12477",{"$nulls":5},"CCCCC\\C=C/C\\C=C/CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n2cnc3c(N)ncnc23",-1.74,-3.19,{"v":2.3506799971623398E-6,"d":"0.00"},{"v":3.9992188823976744,"d":"4.00"},34,2,3,0.0058,1041.93,6,18,null,3.37,0.81,-3.87,-7.03,null,null,1.83,2.68,5.06,5.96,12.61,{"$nulls":3},-5.148,{"v":-6.73,"d":"-6.730"},-7.573,0]
[40479,1044.88736,"C72H116O4","Physalien",null,4,null,null,"KEGG",null,null,"C08609",{"$nulls":3},"144-67-2",null,null,"XACHQDDXHDTRLX-XLVVAOPESA-N","CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C2=C(C)C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1",22.19,22.19,{"v":2.496449548596154e-16,"d":"0.00"},{"v":0,"d":"0.00"},42,0,0,{"v":0,"d":"0.000"},1044.89,0,2,null,-6.7,{"v":-7.3,"d":"-7.30"},{"$nulls":12},{"v":22.19,"d":"22.190"},{"v":22.19,"d":"22.190"},22.193,0,null,"Zeaxanthin dipalmitate"]
[40504,1046.48975,"C47H85O19P3","PIP2(20:4(8Z,11Z,14Z,17Z)/18:0)",null,4,null,"Lipids: Glycerophospholipids","KEGG_HMDB","Glycerophosphoinositols",null,"C00626",null,"HMDB10137",{"$nulls":4},"JRGVXKMOMYDWIE-IZZOATPASA-N","CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(O)(=O)O[C@H]1C(O)C(O)C(OP(O)(O)=O)[C@@H](OP(O)(O)=O)C1O",9.97,4.08,{"v":5.985786944905454e-13,"d":"0.00"},{"v":4.997813929017719,"d":"5.00"},44,0,3,0.008,1046.49,8,13,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"$nulls":3},{"v":0.6,"d":"0.60"},{"v":1.2,"d":"1.20"},{"v":1.9,"d":"1.90"},{"v":5.7,"d":"5.70"},{"v":6.3,"d":"6.30"},{"v":12.6,"d":"12.60"},{"v":13.3,"d":"13.30"},{"v":14.3,"d":"14.30"},{"v":2.64,"d":"2.640"},{"v":0.14,"d":"0.140"},-1.715,0]
[40564,1052.1073,"C28H48N2O32S4","Keratan",{"$nulls":4},"KEGG_Metacyc_HMDB","Glycosaminoglycan degradation","map00531+C00573","C00573",null,"HMDB01165","KERATAN",{"$nulls":3},"KXCLCNHUUKTANI-RBIYJLQWSA-N","CC(=O)N[C@@H]1[C@@H](O)C[C@@H](COS(O)(=O)=O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@@H]2[C@@H](COS(O)(=O)=O)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O)[C@@H]1O",-15.29,-17.42,{"v":4.393369485521766e-13,"d":"0.00"},{"v":4.005619426620654,"d":"4.01"},20,0,0,0.012,1052.11,13,28,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},null,null,{"v":-2.6,"d":"-2.60"},{"v":-2.2,"d":"-2.20"},{"v":-1.8,"d":"-1.80"},{"v":-1.4,"d":"-1.40"},{"v":11.3,"d":"11.30"},{"v":12.3,"d":"12.30"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":-17.42,"d":"-17.420"},{"v":-17.42,"d":"-17.420"},-17.419,0,null,"Keratan sulfate_Kerato sulfate_Keratan 6'-sulfate_Kerato 6'-sulfate",{"$nulls":6},"hsa","dme"]
[40571,1053.54553,"C52H85N3O15P2","CDP-DG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",null,4,null,"Lipids: Glycerophospholipids","HMDB",{"$nulls":4},"HMDB06985",{"$nulls":4},"RNRRBCONAMXMKQ-FUYMUNIHSA-N","CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC",10.66,8.91,{"v":6.3099346622524529E-9,"d":"0.00"},{"v":2.000259050772111,"d":"2.00"},44,1,2,0.005,1053.55,5,12,null,0.8,{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"v":-5.5,"d":"-5.50"},{"v":-7.1,"d":"-7.10"},null,{"v":1.9,"d":"1.90"},{"v":3.3,"d":"3.30"},{"v":12.6,"d":"12.60"},{"v":14,"d":"14.00"},{"$nulls":4},{"v":6.57,"d":"6.570"},{"v":6.2,"d":"6.200"},6.189,0]
[40636,1083.43786,"C46H65N15O12S2","Arg-vasopressin",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C13662",{"$nulls":3},"113-79-1",null,null,"KBZOIRJILGZLEJ-UHFFFAOYSA-N","NC1CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC1=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O",-8.26,-12.17,{"v":1.0352939857810215,"d":"1.04"},{"v":0.2402626890934022,"d":"0.24"},19,2,0,0.013,1083.44,14,16,null,10.9,{"v":7.7,"d":"7.70"},{"v":-2.9,"d":"-2.90"},{"v":-6,"d":"-6.00"},null,null,{"v":9.5,"d":"9.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":15.1,"d":"15.10"},{"$nulls":4},{"v":-11.28,"d":"-11.280"},{"v":-9.58,"d":"-9.580"},-8.644,0,null,"Argipressin_8-L-Arginine vasopressin",{"$nulls":6},"hsa","dme"]
[40685,1108.25415,"C41H57N7O21P3S","18E-20-oxo-20-CoA-LTB4",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB12609",{"$nulls":5},"CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CC\\C=C/C[C@H](O)\\C=C\\C=C\\C=C/[C@H](O)CCCC([O-])=O",{"v":-3.9,"d":"-3.90"},-5.37,{"v":2.2451726690492067E-6,"d":"0.00"},{"v":4.998860166724337,"d":"5.00"},34,2,3,{"v":6.3E-3,"d":"0.0063"},1108.91,7,21,null,3.35,0.81,-7.03,{"$nulls":3},1.83,2.67,4.53,5.18,5.98,{"$nulls":3},-8.212,-11.572,-13.197,0]
[40703,1120.08768,"C48H32O32","Mallotusinic acid",null,4,null,null,"KEGG",null,null,"C10235",{"$nulls":3},"66421-47-4",null,null,"IHHYLDUUGFQCFR-PDRZNIRRSA-N","C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)O)O)O)O)O)O)O)O)O",2.75,2.42,{"v":3.611724030172823e-15,"d":"0.00"},{"v":4.949667813517486,"d":"4.95"},6,5,0,0.015,1120.087669,17,26,null,-5.554812305,-6.528047728,-6.7312041,-6.760671684,-6.772773592,null,3.443811783,5.618161687,6.610903583,7.429197352,8.143507817,10.10363548,10.63736398,11.15657927,0.449,-3.504,-8.081,0]
[40744,1145.5281,"C56H75N9O17","Aeruginopeptin 95A",{"$nulls":4},"KEGG_Metacyc",null,null,"C15744",null,null,"CPD-10382",{"$nulls":3},"BIEZHRIRLVWXFT-FDAUJORUSA-N","CCC(C)C1NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C(C)O)N2C(O)CCC(NC(=O)C(CC3=CC=C(O)C=C3)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(O)CC3=CC=C(O)C=C3)C(C)O)C(C)OC1=O)C2=O",-1.82,-1.55,{"v":5.69416409167633e-13,"d":"0.00"},{"v":0.5238377045613652,"d":"0.52"},19,3,0,0.011,1145.53,13,16,null,-3.5,{"v":-3.6,"d":"-3.60"},{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},null,null,{"v":9.2,"d":"9.20"},{"v":9.8,"d":"9.80"},{"v":12.9,"d":"12.90"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":15,"d":"15.00"},{"v":15.5,"d":"15.50"},{"v":-1.55,"d":"-1.550"},{"v":-1.56,"d":"-1.560"},-1.789,0]
[40770,1177.09042,"C85H140O","[PR (17:0)] alpha-dihydroheptadecaprenol",null,4,null,"Lipids: Prenols","Lipidmaps","Polyprenols",null,null,"LMPR03070002",{"$nulls":5},"JHHNQEWLIKGELH-GIXGKHMPSA-N",{"$nulls":30},0]
[40835,1228.57244,"C56H92O29","Digitonin",{"$nulls":4},"KEGG_Metacyc",null,null,"C00765",null,null,"CPD0-1629","11024-24-1",4548,null,"UVYVLBIGDKGWPX-QYLWGQLPSA-N","C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)C2[C@@H]1C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",-3.64,-3.64,{"v":8.503637768493469e-13,"d":"0.00"},{"v":0.005604156697259537,"d":"0.01"},18,0,0,0.014,1228.61,17,28,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},null,{"v":11.5,"d":"11.50"},{"v":11.9,"d":"11.90"},{"v":12.2,"d":"12.20"},{"v":12.5,"d":"12.50"},{"v":12.8,"d":"12.80"},{"v":13.2,"d":"13.20"},{"v":13.7,"d":"13.70"},{"v":14.2,"d":"14.20"},{"v":-3.64,"d":"-3.640"},{"v":-3.64,"d":"-3.640"},-3.638,0]
[40865,1264.83838,"C65H120N2O21","Ganglioside GM3 (d18:0/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11924",{"$nulls":4},"YMCDOXNQLVDSQL-YDWRATFZSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)C1O)[C@H](O)C=CCCCCCCCCCCCCC",8.48,7.73,{"v":1.597426216641126e-12,"d":"0.00"},{"v":1.0018548066772666,"d":"1.00"},51,0,0,0.011,1264.84,14,21,null,-3.2,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":2.8,"d":"2.80"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":13.8,"d":"13.80"},{"v":14.2,"d":"14.20"},{"v":14.7,"d":"14.70"},{"v":5.87,"d":"5.870"},{"v":4.99,"d":"4.990"},4.949,0]
[40902,1307.42074,"C46H75N11O29P2","UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl-L-seryl)-L-lysyl-D-alanyl-D-alanine",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12272",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)C(C)NC(=O)C(N)CO)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CC(=O)NC2=O)C1NC(C)=O)C(O)=O)C(O)=O",-13.76,-15.82,{"v":0.030653430032073523,"d":"0.03"},{"v":4.16658761373144,"d":"4.17"},35,1,2,0.015,1307.42,19,27,null,7.5,{"v":-3.7,"d":"-3.70"},{"v":-3.8,"d":"-3.80"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":3.8,"d":"3.80"},{"v":9.7,"d":"9.70"},{"v":12.6,"d":"12.60"},{"v":14.1,"d":"14.10"},null,{"v":-20.58,"d":"-20.580"},{"v":-21.84,"d":"-21.840"},{"v":-21.78,"d":"-21.780"},0]
[40965,1366.90649,"C70H130N2O23","Tetrahexosylceramide(d18",null,4,null,null,"KEGG_HMDB",null,null,"C03272",null,"HMDB04966",{"$nulls":3},7219,"FLMFNAJOWBHBBY-NLJQPXDCSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)C1O)[C@H](O)C=CCCCCCCCCCCCCC",7.94,7.94,{"v":1.1659951036581785E-12,"d":"0.00"},{"v":0.002735472797040338,"d":"0.00"},53,0,0,0.011,1366.91,15,23,null,-3.5,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},null,{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.5,"d":"12.50"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":13.7,"d":"13.70"},{"v":14.1,"d":"14.10"},{"v":14.6,"d":"14.60"},{"v":7.94,"d":"7.940"},{"v":7.94,"d":"7.940"},7.939,0,null,"Globoside_Globoside I_N-Acetyl-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide_N-Acetyl-D-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide"]
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[41090,1498.98792,"C85H144O17P2","CL(20:4(5Z,8Z,11Z,14Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))",null,4,null,null,"HMDB",{"$nulls":4},"HMDB10273",{"$nulls":4},"NRHMXVOTFAPYDW-JMDHCCDLSA-N","CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC",25.07,21.96,{"v":3.9871421862266905E-13,"d":"0.00"},{"v":2.000019753925041,"d":"2.00"},79,0,2,{"v":2E-3,"d":"0.002"},1498.99,3,9,null,-3.4,{"v":-6.4,"d":"-6.40"},{"v":-6.9,"d":"-6.90"},{"v":-7.2,"d":"-7.20"},{"v":-7.7,"d":"-7.70"},null,{"v":1.6,"d":"1.60"},{"v":2.2,"d":"2.20"},{"v":13.7,"d":"13.70"},{"$nulls":5},{"v":20.36,"d":"20.360"},{"v":20.32,"d":"20.320"},20.314,0]
[41101,1501.00354,"C85H146O17P2","CL(20:4(5Z,8Z,11Z,14Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))",null,4,null,null,"HMDB",{"$nulls":4},"HMDB10271",{"$nulls":4},"SLFHGVWXYFMBGR-GYZRGGCHSA-N","CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCCCC=CCCCCCC",25.43,22.33,{"v":3.9871421862266905E-13,"d":"0.00"},{"v":2.000019753925041,"d":"2.00"},80,0,2,{"v":2E-3,"d":"0.002"},1501,3,9,null,-3.4,{"v":-6.4,"d":"-6.40"},{"v":-6.9,"d":"-6.90"},{"v":-7.2,"d":"-7.20"},{"v":-7.7,"d":"-7.70"},null,{"v":1.6,"d":"1.60"},{"v":2.2,"d":"2.20"},{"v":13.7,"d":"13.70"},{"$nulls":5},{"v":20.73,"d":"20.730"},{"v":20.68,"d":"20.680"},20.676,0]
[41145,1529.91809,"C74H135N3O29","Ganglioside GD3 (d18:0/22:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11863",{"$nulls":4},"RBGHSEPWFCKRML-WJTIAGGISA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",5.39,3.81,{"v":1.0014297492954771E-12,"d":"0.00"},{"v":2.001931171818815,"d":"2.00"},57,0,0,0.012,1529.92,19,29,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.8,"d":"12.80"},{"v":13.1,"d":"13.10"},{"v":13.5,"d":"13.50"},{"v":14.1,"d":"14.10"},{"v":0.1,"d":"0.100"},{"v":-1.59,"d":"-1.590"},-1.665,0]
[41208,1625.42104,"C98H192O16","Gentiobiosyl-caldarchaeol",null,4,null,null,"KEGG",null,null,"C13874",{"$nulls":6},"CRTNZTPGZOLYIO-UAVYQUDZSA-N","CC1CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)COCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCC1",25.65,25.65,{"v":2.7019035177966386E-12,"d":"0.00"},{"v":1.7997686310149252E-3,"d":"0.00"},8,0,0,0.005,1625.42,8,16,null,-3,{"v":-3,"d":"-3.00"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.1,"d":"14.10"},{"v":14.5,"d":"14.50"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":25.65,"d":"25.650"},{"v":25.65,"d":"25.650"},25.652,0,null,"Glcbeta1-6Glcbeta-caldarchaeol"]
[41233,1663.49236,"C72H85N19O18S5","Thiostrepton",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C12054",{"$nulls":3},"1393-48-2",null,null,"NSFFHOGKXHRQEW-BBLSKFGHSA-N",{"$nulls":30},0]
[41270,1751.88294,"C79H137N3O39","Ganglioside GD1b (d18:1/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11822",{"$nulls":4},"SQELTNKUJQPYGM-NHYUQTRCSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-2.07,-3.65,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},54,0,0,0.014,1751.88,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-7.36,"d":"-7.360"},{"v":-9.06,"d":"-9.060"},{"v":-9.13,"d":"-9.130"},0]
[41300,1797.2194,"C94H178N2O25P2","Diphosphoryl hexaacyl lipid A",null,4,null,null,"KEGG_Metacyc_HMDB",null,null,"C13908",null,"HMDB13244","CPD0-1283",{"$nulls":3},"GZQKNULLWNGMCW-NZGSIBBDSA-N","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(CO)C1OP(O)(O)=O",23.97,19.69,{"v":1.251188643149895e-12,"d":"0.00"},{"v":3.9972035225805955,"d":"4.00"},88,0,2,0.006,1797.22,10,19,null,-3,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":5.6,"d":"5.60"},{"v":6.4,"d":"6.40"},{"v":13,"d":"13.00"},{"v":14.3,"d":"14.30"},{"v":14.8,"d":"14.80"},{"v":15.3,"d":"15.30"},{"v":18.97,"d":"18.970"},{"v":16.49,"d":"16.490"},14.671,0]
[41366,1890.0238,"C89H155N3O39","Ganglioside GD1a (d18:1/22:1(13Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11800",{"$nulls":4},"NQDQXWSCFDFFRA-YFRKACMQSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCC=CCCCCCCCC",2.01,0.53,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},63,0,0,0.013,1890.02,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-3.2,"d":"-3.200"},{"v":-4.97,"d":"-4.970"},-5.046,0]
[41374,1894.05505,"C89H159N3O39","Ganglioside GD1a (d18:0/22:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11784",{"$nulls":4},"DQRCZYCJJBNLPN-KXHCPGHMSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",2.58,1.09,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},65,0,0,0.013,1894.06,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-2.63,"d":"-2.630"},{"v":-4.4,"d":"-4.400"},-4.478,0]
[41375,1894.05505,"C89H159N3O39","Ganglioside GD1b (d18:0/22:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11814",{"$nulls":4},"FFLXOTPQJRSSQT-IDECAOSRSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",2.58,1,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},65,0,0,0.013,1894.06,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-2.71,"d":"-2.710"},{"v":-4.41,"d":"-4.410"},-4.478,0]
[41376,1895.78952,"C77H121N15O40","two disacharide linked murein units, pentapeptide crosslinked tetrapeptide (A2pm->D-ala) (middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2278",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C1CCCC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC2C(NC(C)=O)C(OC(CO)C2OC2OC(CO)C(O)C(O)C2NC(C)=O)OC2C(CO)OC(OC3C(CO)OC=C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)N1)C(NC(C)=O)C2O)C(O)=O)C(O)=O",-18.51,-17.4,{"v":0.7597469266482091,"d":"0.76"},{"v":5.000110247751974,"d":"5.00"},27,0,0,0.014,1895.79,27,41,null,9.5,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":1.8,"d":"1.80"},{"v":3.2,"d":"3.20"},{"v":3.6,"d":"3.60"},{"v":4,"d":"4.00"},{"v":4.5,"d":"4.50"},{"v":12.9,"d":"12.90"},{"v":13.5,"d":"13.50"},null,{"v":-23.38,"d":"-23.380"},{"v":-29.65,"d":"-29.650"},-30.878,0]
[41377,1906.05505,"C90H159N3O39","Ganglioside GD1a (d18:1/23:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11801",{"$nulls":4},"MNTFXAGZXPYGRC-YEBNWHJXSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",2.82,1.33,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},65,0,0,0.013,1906.06,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-2.39,"d":"-2.390"},{"v":-4.16,"d":"-4.160"},-4.239,0]
[41378,1906.05505,"C90H159N3O39","Ganglioside GD1b (d18:1/23:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11831",{"$nulls":4},"RESBXTKIRCMLMO-LAKDMKEDSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",2.82,1.24,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},65,0,0,0.013,1906.06,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-2.47,"d":"-2.470"},{"v":-4.17,"d":"-4.170"},-4.239,0]
[41379,1908.07068,"C90H161N3O39","Ganglioside GD1a (d18:0/23:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11786",{"$nulls":4},"VVJUDUSOXNWHNU-IBVQTXLTSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",3.02,1.54,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},66,0,0,0.013,1908.07,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-2.18,"d":"-2.180"},{"v":-3.96,"d":"-3.960"},-4.033,0]
[41380,1908.07068,"C90H161N3O39","Ganglioside GD1b (d18:0/23:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11816",{"$nulls":4},"DSPNGJHSAHRHHA-CEBONKLUSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",3.02,1.44,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},66,0,0,0.013,1908.07,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-2.27,"d":"-2.270"},{"v":-3.96,"d":"-3.960"},-4.033,0]
[41381,1908.95679,"C86H148N4O42","Ganglioside GT2 (d18:1/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12038",{"$nulls":4},"CXIPYVKKEZGSTG-ATMAGAQZSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-1.81,-4.23,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},60,0,0,0.014,1908.96,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-9.79,"d":"-9.790"},{"v":-12.3,"d":"-12.300"},{"v":-12.4,"d":"-12.400"},0]
[41382,1910.97241,"C86H150N4O42","Ganglioside GT2 (d18:0/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12023",{"$nulls":4},"YZYYIYDIXYXMHE-NEHGNHFSSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-1.61,-4.03,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},61,0,0,0.014,1910.97,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-9.59,"d":"-9.590"},{"v":-12.09,"d":"-12.090"},-12.194,0]
[41383,1911.56206,"C88H99Cl2N9O35","teicoplanin",{"$nulls":4},"KEGG_Metacyc",null,null,"C13588",null,null,"CPD-12251","91032-36-9",599869,null,"BJNLLBUOHPVGFT-PKMGYIMSSA-N","CC(C)CCCCCCC(=O)NC1C(O)C(O)C(CO)OC1OC1=C2OC3=C(Cl)C=C(C=C3)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C3NC(=O)C(NC(=O)CNC(=O)C4NC(=O)C(NC(=O)C(N)C5=CC(OC6=CC(O)=CC4=C6)=C(O)C=C5)C(O)C4=C(Cl)C=C(OC1=CC=C2)C=C4)C1=CC(=C(O)C(O)=C1)C1=C(C=C(O)C=C1OC1OC(CO)C(O)C(O)C1O)C(NC3=O)C(O)=O",-7.05,-4.95,{"v":0.019562303872682013,"d":"0.02"},{"v":3.319691120005922,"d":"3.32"},19,7,0,0.014,1911.56,26,33,null,7.3,{"v":-4,"d":"-4.00"},{"v":-6,"d":"-6.00"},{"v":-6,"d":"-6.00"},{"v":-6.3,"d":"-6.30"},null,{"v":3,"d":"3.00"},{"v":8.2,"d":"8.20"},{"v":8.6,"d":"8.60"},{"v":9,"d":"9.00"},{"v":9.5,"d":"9.50"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},null,{"v":-5.64,"d":"-5.640"},{"v":-5.17,"d":"-5.170"},-6.555,0,null,"Teicoplanin A2-3_Teichomycin A2 factor 3"]
[41384,1913.80009,"C77H123N15O41","two linked disacharide pentapeptide and tetrapeptide murein units (uncrosslinked, middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2245",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC1C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4NC(C)=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(O)=O)C3NC(C)=O)C(O)C2NC(C)=O)C(CO)OC=C1NC(C)=O)C(O)=O",-20.8,-19.74,{"v":1.4763299315499328,"d":"1.48"},{"v":5.999948624506883,"d":"6.00"},54,0,0,0.015,1913.8,28,43,null,9.8,{"v":9.2,"d":"9.20"},{"$nulls":4},{"v":1.5,"d":"1.50"},{"v":2.1,"d":"2.10"},{"v":3.3,"d":"3.30"},{"v":3.7,"d":"3.70"},{"v":4.1,"d":"4.10"},{"v":4.5,"d":"4.50"},null,null,{"v":-25.6,"d":"-25.600"},{"v":-32.01,"d":"-32.010"},{"v":-33.42,"d":"-33.420"},0]
[41385,1917.0824,"C95H158N10O26P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(&beta;-D-asparaginyl)-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12307",{"$nulls":4},"CC(NC(=O)C(CCCCNC(=O)CC(N)C(N)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",1.4,2.35,{"v":0.024503367550903425,"d":"0.02"},{"v":3.0001350546089887,"d":"3.00"},65,0,2,0.009,1917.08,17,24,null,7.4,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3,"d":"3.00"},{"v":3.7,"d":"3.70"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},null,{"v":-0.38,"d":"-0.380"},{"v":-0.59,"d":"-0.590"},-0.508,0]
[41386,1918.05505,"C91H159N3O39","Ganglioside GD1a (d18:1/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11803",{"$nulls":4},"QMEHCUHNJMRKDY-CKMGJTTCSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",2.9,1.41,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},65,0,0,0.013,1918.06,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-2.31,"d":"-2.310"},{"v":-4.08,"d":"-4.080"},-4.157,0]
[41387,1918.05505,"C91H159N3O39","Ganglioside GD1b (d18:1/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11833",{"$nulls":4},"CHTHKZZTIZPTKZ-DLFUAFOZSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",2.9,1.32,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},65,0,0,0.013,1918.06,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-2.39,"d":"-2.390"},{"v":-4.08,"d":"-4.080"},-4.157,0]
[41388,1918.06642,"C95H157N9O27P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine",null,4,null,"Glycan Biosynthesis and Metabolism","KEGG","Peptidoglycan biosynthesis","map00550+C05899","C05899",{"$nulls":7},"CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O",5.86,4.11,{"v":0.7597469266485253,"d":"0.76"},{"v":4.000128089199066,"d":"4.00"},64,0,2,0.009,1918.07,17,25,null,9.5,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.1,"d":"2.10"},{"v":3.1,"d":"3.10"},{"v":3.8,"d":"3.80"},{"v":12.9,"d":"12.90"},{"v":14.1,"d":"14.10"},{"v":14.7,"d":"14.70"},null,{"v":0.33,"d":"0.330"},{"v":-1.52,"d":"-1.520"},{"v":-1.86,"d":"-1.860"},0,null,"Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine"]
[41389,1918.06642,"C95H157N9O27P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(&beta;-D-asparatyl)-L-lysyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12306",{"$nulls":4},"CC(NC(=O)C(CCCCNC(=O)CC(N)C(O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",3.03,3.83,{"v":0.2007600089136693,"d":"0.20"},{"v":4.000124317011093,"d":"4.00"},65,0,2,0.009,1918.07,17,25,null,8.4,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.6,"d":"1.60"},{"v":2.3,"d":"2.30"},{"v":3.1,"d":"3.10"},{"v":4,"d":"4.00"},{"v":12.9,"d":"12.90"},{"v":14.1,"d":"14.10"},{"v":14.7,"d":"14.70"},null,{"v":0.15,"d":"0.150"},{"v":-1.81,"d":"-1.810"},-2.646,0]
[41390,1919.05044,"C95H156N8O28P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine",null,4,null,"Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Peptidoglycan biosynthesis","map00550+C05898","C05898",null,null,"C6",{"$nulls":3},"OXJNZXDFVLDLEI-MBCYCBSHSA-N","CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O",6.66,4.8,{"v":0.7597469266485253,"d":"0.76"},{"v":5.000107839707841,"d":"5.00"},64,0,2,0.009,1919.05,17,26,null,9.5,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.5,"d":"1.50"},{"v":2.1,"d":"2.10"},{"v":3,"d":"3.00"},{"v":3.7,"d":"3.70"},{"v":4.2,"d":"4.20"},{"v":12.9,"d":"12.90"},{"v":14.4,"d":"14.40"},null,{"v":-0.37,"d":"-0.370"},{"v":-3.87,"d":"-3.870"},-4.568,0,null,"Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine",null,"Trypanocyc",{"$nulls":7},"Ecocyc"]
[41391,1919.05044,"C95H156N8O28P2","[PR (11:0/2:0)] GlcNAcbeta1-4MurNAc-(L-Ala-gamma-D-Glu-A2pm-D-Ala-D-Ala)-alpha-undecaprenyl diphosphate",null,4,null,"Lipids: Prenols","Lipidmaps","Polyprenols",null,null,"LMPR03030003",{"$nulls":5},"OXJNZXDFVLDLEI-CVWVNBRTSA-N",{"$nulls":30},0]
[41392,1920.07068,"C91H161N3O39","Ganglioside GD1a (d18:0/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11788",{"$nulls":4},"MKJACYGBYGJOQA-BKWVKNBSSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",3.11,1.62,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},66,0,0,0.013,1920.07,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-2.1,"d":"-2.100"},{"v":-3.87,"d":"-3.870"},-3.951,0]
[41393,1920.07068,"C91H161N3O39","Ganglioside GD1a (d18:1/24:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11802",{"$nulls":4},"XNMBEUWCODPGQO-FALZKPHYSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",3.26,1.78,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},66,0,0,0.013,1920.07,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-1.94,"d":"-1.940"},{"v":-3.72,"d":"-3.720"},-3.795,0]
[41394,1920.07068,"C91H161N3O39","Ganglioside GD1b (d18:0/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11818",{"$nulls":4},"VQZDLSBHQJDYTA-LZEBTDHCSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",3.11,1.53,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},66,0,0,0.013,1920.07,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-2.18,"d":"-2.180"},{"v":-3.88,"d":"-3.880"},-3.951,0]
[41395,1920.07068,"C91H161N3O39","Ganglioside GD1b (d18:1/24:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11832",{"$nulls":4},"HWIGKNFOWOATAM-NLRALXJMSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",3.26,1.68,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},66,0,0,0.013,1920.07,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-2.03,"d":"-2.030"},{"v":-3.72,"d":"-3.720"},-3.795,0]
[41396,1922.08643,"C91H163N3O39","Ganglioside GD1a (d18:0/24:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11787",{"$nulls":4},"JKYOIFZTMUOSGI-JCCJOWFWSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",3.47,1.98,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},67,0,0,0.012,1922.09,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-1.74,"d":"-1.740"},{"v":-3.51,"d":"-3.510"},-3.589,0]
[41397,1922.08643,"C91H163N3O39","Ganglioside GD1b (d18:0/24:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11817",{"$nulls":4},"FJWOZBNPOVVUMR-BUCBEGDSSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",3.47,1.89,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},67,0,0,0.012,1922.09,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-1.82,"d":"-1.820"},{"v":-3.52,"d":"-3.520"},-3.589,0]
[41398,1931.09805,"C96H160N10O26P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12242",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CN)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",1.79,2.57,{"v":0.11181576977868429,"d":"0.11"},{"v":3.0001360854003494,"d":"3.00"},65,0,2,0.009,1931.1,17,24,null,8.1,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},null,{"v":-0.85,"d":"-0.850"},{"v":-0.83,"d":"-0.830"},-0.213,0]
[41399,1934.08643,"C92H163N3O39","Ganglioside GD1a (d18:1/25:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11804",{"$nulls":4},"VNOGEKBIJNCOGZ-YPCOHMEWSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",3.71,2.22,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},67,0,0,0.012,1934.09,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-1.5,"d":"-1.500"},{"v":-3.27,"d":"-3.270"},{"v":-3.35,"d":"-3.350"},0]
[41400,1934.08643,"C92H163N3O39","Ganglioside GD1b (d18:1/25:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11834",{"$nulls":4},"PZSYSMHXFWKBCW-RGCSIOLHSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",3.71,2.13,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},67,0,0,0.012,1934.09,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-1.58,"d":"-1.580"},{"v":-3.28,"d":"-3.280"},{"v":-3.35,"d":"-3.350"},0]
[41401,1936.10205,"C92H165N3O39","Ganglioside GD1a (d18:0/25:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11789",{"$nulls":4},"RMTYTLGNMZXJKB-IODUINSTSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",3.91,2.43,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},68,0,0,0.012,1936.1,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-1.29,"d":"-1.290"},{"v":-3.07,"d":"-3.070"},-3.144,0]
[41402,1936.10205,"C92H165N3O39","Ganglioside GD1b (d18:0/25:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11819",{"$nulls":4},"KITHRJKYUGAVPE-PNRCCYMMSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",3.91,2.33,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},68,0,0,0.012,1936.1,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-1.38,"d":"-1.380"},{"v":-3.07,"d":"-3.070"},-3.144,0]
[41403,1936.98816,"C88H152N4O42","Ganglioside GT2 (d18:1/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12039",{"$nulls":4},"GWXCWXJFJNAEPC-XFXYCPSNSA-N","CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-0.93,-3.34,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},62,0,0,0.013,1936.99,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.9,"d":"-8.900"},{"v":-11.41,"d":"-11.410"},-11.511,0]
[41404,1939.00378,"C88H154N4O42","Ganglioside GT2 (d18:0/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12024",{"$nulls":4},"DQJGLVYHIANDHO-ZLRJHYQJSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC",-0.72,-3.14,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},63,0,0,0.013,1939,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.7,"d":"-8.700"},{"v":-11.2,"d":"-11.200"},-11.305,0]
[41405,1945.1137,"C97H162N10O26P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12271",{"$nulls":4},"CC(N)C(=O)NCCCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O",2.33,3.13,{"v":0.2007600089136693,"d":"0.20"},{"v":3.0001360854003494,"d":"3.00"},65,0,2,0.009,1945.11,17,24,null,8.4,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},null,{"v":-0.45,"d":"-0.450"},{"v":-0.48,"d":"-0.480"},0.317,0]
[41406,1946.08643,"C93H163N3O39","Ganglioside GD1a (d18:1/26:1(17Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11806",{"$nulls":4},"TVWNDOQQVDIXCC-KBXCMVFVSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",3.79,2.3,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},67,0,0,0.012,1946.09,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-1.42,"d":"-1.420"},{"v":-3.19,"d":"-3.190"},-3.268,0]
[41407,1946.08643,"C93H163N3O39","Ganglioside GD1b (d18:1/26:1(17Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11836",{"$nulls":4},"WVCRPCDGSVVCSC-KCPOUSNCSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",3.79,2.21,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},67,0,0,0.012,1946.09,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-1.5,"d":"-1.500"},{"v":-3.2,"d":"-3.200"},-3.268,0]
[41408,1947.43339,"C105H207O26PS","[GL (2:0/2:0)] 3-HSO3-Gal-alpha1-6-Man-beta1-2-Glc-alpha1-1-[sn-2,3-di-O-phytanylglycerol]-6-[phospho-sn-2,3-di-O-phytanylglycerol]",null,4,null,"Lipids: Glycerolipids","Lipidmaps","Glycosyldiradylglycerols",null,null,"LMGL05030001",{"$nulls":5},"DYWLSVLBXPQWDF-YFZAFBMCSA-N",{"$nulls":30},0]
[41409,1948.10205,"C93H165N3O39","Ganglioside GD1a (d18:0/26:1(17Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11791",{"$nulls":4},"OAYVLJAJAMDGMT-JJMMOYHWSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",4,2.51,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},68,0,0,0.012,1948.1,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-1.21,"d":"-1.210"},{"v":-2.99,"d":"-2.990"},-3.062,0]
[41410,1948.10205,"C93H165N3O39","Ganglioside GD1a (d18:1/26:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11805",{"$nulls":4},"WFQFKAAUCBYTBX-MCVAOONNSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",4.15,2.67,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},68,0,0,0.012,1948.1,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-1.06,"d":"-1.060"},{"v":-2.83,"d":"-2.830"},-2.906,0]
[41411,1948.10205,"C93H165N3O39","Ganglioside GD1b (d18:0/26:1(17Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11821",{"$nulls":4},"UAKVFUWDGIZDMA-HLIYLXEFSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",4,2.42,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},68,0,0,0.012,1948.1,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-1.29,"d":"-1.290"},{"v":-2.99,"d":"-2.990"},-3.062,0]
[41412,1948.10205,"C93H165N3O39","Ganglioside GD1b (d18:1/26:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11835",{"$nulls":4},"TVWSWGWMCGEDPH-BDFULNGHSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",4.15,2.57,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},68,0,0,0.012,1948.1,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-1.14,"d":"-1.140"},{"v":-2.83,"d":"-2.830"},-2.906,0]
[41413,1950.11768,"C93H167N3O39","Ganglioside GD1a (d18:0/26:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11790",{"$nulls":4},"VTRZUMPKUJFOOD-QWEKPPOCSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",4.36,2.87,{"v":8.502411061445721e-13,"d":"0.00"},{"v":2.0026122942141362,"d":"2.00"},69,0,0,0.012,1950.12,24,39,null,-3.6,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-0.85,"d":"-0.850"},{"v":-2.62,"d":"-2.620"},{"v":-2.7,"d":"-2.700"},0]
[41414,1950.11768,"C93H167N3O39","Ganglioside GD1b (d18:0/26:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11820",{"$nulls":4},"VSMVHWJQLPPLQA-KDUBURPXSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",4.36,2.78,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0023584984687828,"d":"2.00"},69,0,0,0.012,1950.12,24,39,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":13.9,"d":"13.90"},{"v":14.8,"d":"14.80"},{"v":-0.93,"d":"-0.930"},{"v":-2.63,"d":"-2.630"},{"v":-2.7,"d":"-2.700"},0]
[41415,1963.00378,"C90H154N4O42","Ganglioside GT2 (d18:1/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12041",{"$nulls":4},"CLNUHLBTYWIOBD-DZOHYVGASA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCC=CCCCCCC",-0.4,-2.82,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},63,0,0,0.013,1963,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.38,"d":"-8.380"},{"v":-10.88,"d":"-10.880"},-10.984,0]
[41416,1963.00378,"C90H154N4O42","Ganglioside GT2 (d18:1/18:1(9Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12042",{"$nulls":4},"MAPUJQBLKRIDLU-USKZPDSVSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCC=CCCCCCCCC",-0.4,-2.82,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},63,0,0,0.013,1963,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.38,"d":"-8.380"},{"v":-10.88,"d":"-10.880"},-10.984,0]
[41417,1963.15063,"C93H154N22O24","alamethicin",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-6601",{"$nulls":3},"SFQRKNMLOAVJGS-UHFFFAOYSA-N","CC(C)CC(NC(=O)CNC(=O)C(C)(C)NC(=O)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(C)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC1=CC=CC=C1",-11.72,-8.23,{"v":0.24025307335204216,"d":"0.24"},{"v":1.0000159443586891,"d":"1.00"},54,1,0,0.011,1963.15,22,25,null,8.5,{"$nulls":5},{"v":3.8,"d":"3.80"},{"v":13.9,"d":"13.90"},{"v":14.3,"d":"14.30"},{"v":14.6,"d":"14.60"},{"v":14.9,"d":"14.90"},{"v":15.2,"d":"15.20"},{"v":15.6,"d":"15.60"},null,{"v":-9.34,"d":"-9.340"},{"v":-9.23,"d":"-9.230"},-8.462,0]
[41418,1965.01941,"C90H156N4O42","Ganglioside GT2 (d18:0/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12026",{"$nulls":4},"QENDXOKQCMYBLC-SEDDFROXSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCC=CCCCCCC",-0.19,-2.61,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},64,0,0,0.013,1965.02,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.17,"d":"-8.170"},{"v":-10.67,"d":"-10.670"},-10.778,0]
[41419,1965.01941,"C90H156N4O42","Ganglioside GT2 (d18:0/18:1(9Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12027",{"$nulls":4},"OHZCWYMRVQPGSL-ZKXIINSGSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCC=CCCCCCCCC",-0.19,-2.61,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},64,0,0,0.013,1965.02,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.17,"d":"-8.170"},{"v":-10.67,"d":"-10.670"},-10.778,0]
[41420,1965.01941,"C90H156N4O42","Ganglioside GT2 (d18:1/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12040",{"$nulls":4},"XUXNJXVKBOUSKQ-WHOJPQMCSA-N","CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-0.04,-2.45,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},64,0,0,0.013,1965.02,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-8.02,"d":"-8.020"},{"v":-10.52,"d":"-10.520"},-10.622,0]
[41421,1966.83069,"C87H138O49","Saponoside D",{"$nulls":4},"KEGG",null,null,"C08977",{"$nulls":3},"29741-72-8",null,null,"WIJVRDXENCOVLH-ALYUEFILSA-N","CC1OC(OC2C(OC3OCC(OC4OCC(O)C(O)C4O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(=O)OC4OC(C)C(OC5OCC(O)C(O)C5O)C(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)OC2C(O)=O)C(O)C(O)C1O",-7.23,-7.62,{"v":6.035701647175931e-13,"d":"0.00"},{"v":1.0046871764443075,"d":"1.00"},26,0,0,0.013,1966.83,26,48,null,-3.9,{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},null,{"v":3.3,"d":"3.30"},{"v":11.6,"d":"11.60"},{"v":12,"d":"12.00"},{"v":12.2,"d":"12.20"},{"v":12.5,"d":"12.50"},{"v":12.8,"d":"12.80"},{"v":13.1,"d":"13.10"},{"v":19.5,"d":"19.50"},{"v":-9.38,"d":"-9.380"},{"v":-10.65,"d":"-10.650"},-10.753,0]
[41422,1967.03503,"C90H158N4O42","Ganglioside GT2 (d18:0/18:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12025",{"$nulls":4},"YDHWQUGESQERCH-OWUJQMNRSA-N","CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",0.17,-2.25,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},65,0,0,0.013,1967.04,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-7.81,"d":"-7.810"},{"v":-10.31,"d":"-10.310"},-10.416,0]
[41423,1967.9791,"C86H160N3O40P3","phosphatidylethanolamine-KDO2-lipidA",null,4,null,null,"Metacyc",{"$nulls":5},"PHOSPHATIDYLETHANOLAMINE-KDO2",{"$nulls":3},"KRXYYUZJVIKNHD-FSGBJRFRSA-H","CCCCCCCCCCCC(O)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(COC3(CC(OC4(CC(O)C(O)C(O4)C(CO)OP(O)(=O)OCCN)C(O)=O)C(O)C(O3)C(O)CO)C(O)=O)C(OP(O)(O)=O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",5.41,6.47,{"v":0.059350943102767575,"d":"0.06"},{"v":6.996992394382372,"d":"7.00"},77,0,3,0.011,1967.98,21,35,null,7.8,{"$nulls":5},{"v":0.6,"d":"0.60"},{"v":1.2,"d":"1.20"},{"v":1.8,"d":"1.80"},{"v":2.3,"d":"2.30"},{"v":2.9,"d":"2.90"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},null,{"v":2.77,"d":"2.770"},{"v":-0.77,"d":"-0.770"},-5.066,0,{"$nulls":11},"Ecocyc"]
[41424,1971.75162,"C126H235O12P","6-O-cis-methoxy-mycolyl-&beta;-D-mannopyranosyl-1-phosphoheptaprenol",null,4,null,null,"Metacyc",{"$nulls":5},"CPD1G-105",{"$nulls":4},"CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)C(O)C1O",37.95,41.26,{"v":1.9355328276197157E-12,"d":"0.00"},{"v":1.0006985924861085,"d":"1.00"},105,0,1,0.003,1971.75,5,9,null,-2.9,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},null,{"v":1.6,"d":"1.60"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":3},{"v":40.69,"d":"40.690"},{"v":40.68,"d":"40.680"},40.682,0]
[41425,1983.75162,"C127H235O12P","6-O-cis-keto-mycolyl-&beta;-D-mannopyranosyl-1-phosphoheptaprenol",null,4,null,null,"Metacyc",{"$nulls":5},"CPD1G-107",{"$nulls":4},"CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)C(O)C1O",38.83,41.89,{"v":1.849451003495663E-12,"d":"0.00"},{"v":1.0006985924861085,"d":"1.00"},106,0,1,0.003,1983.75,5,9,null,-2.9,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},null,{"v":1.6,"d":"1.60"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":3},{"v":41.33,"d":"41.330"},{"v":41.31,"d":"41.310"},41.314,0]
[41426,1984.8372,"C80H128N16O42","two linked disacharide pentapeptide murein units (uncrosslinked, middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2283",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC=C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O",-21.35,-20.29,{"v":1.4763299315499328,"d":"1.48"},{"v":5.999948624506883,"d":"6.00"},56,0,0,0.015,1984.84,29,44,null,9.8,{"v":9.2,"d":"9.20"},{"$nulls":4},{"v":1.5,"d":"1.50"},{"v":2.1,"d":"2.10"},{"v":3.3,"d":"3.30"},{"v":3.7,"d":"3.70"},{"v":4.1,"d":"4.10"},{"v":4.5,"d":"4.50"},null,null,{"v":-26.17,"d":"-26.170"},{"v":-32.56,"d":"-32.560"},-33.957,0]
[41427,1985.76727,"C127H237O12P","6-O-trans-methoxy-mycolyl-&beta;-D-mannopyranosyl-1-phosphoheptaprenol",null,4,null,null,"Metacyc",{"$nulls":5},"CPD1G-106",{"$nulls":4},"CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)C(O)C1O",38.28,41.55,{"v":1.9355328276197157E-12,"d":"0.00"},{"v":1.0006985924861085,"d":"1.00"},105,0,1,0.003,1985.77,5,9,null,-2.9,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},null,{"v":1.6,"d":"1.60"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":3},{"v":40.98,"d":"40.980"},{"v":40.97,"d":"40.970"},40.969,0]
[41428,1988.11951,"C98H163N11O27P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(&beta;-D-asparaginyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12295",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CC(N)C(N)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",0.85,1.74,{"v":0.024503367550903425,"d":"0.02"},{"v":3.0001360854003494,"d":"3.00"},67,0,2,0.009,1988.12,18,25,null,7.4,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},null,{"v":-1.07,"d":"-1.070"},{"v":-1.18,"d":"-1.180"},-1.046,0]
[41429,1989.10353,"C98H162N10O28P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-N-(&beta;-D-asparatyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12302",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CC(N)C(O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",2.49,3.24,{"v":0.2007600089136693,"d":"0.20"},{"v":4.00012800737746,"d":"4.00"},67,0,2,0.009,1989.1,18,26,null,8.4,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.6,"d":"1.60"},{"v":2.3,"d":"2.30"},{"v":3.1,"d":"3.10"},{"v":3.8,"d":"3.80"},{"v":12.9,"d":"12.90"},{"v":14.1,"d":"14.10"},{"v":14.7,"d":"14.70"},null,{"v":-0.54,"d":"-0.540"},{"v":-2.42,"d":"-2.420"},-3.186,0]
[41430,1990.08754,"C98H161N9O29P2","N-acetylmuramoyl-L-alanyl-D-glutamyl-N-(&beta;-D-asparatyl)-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",null,4,null,null,"Metacyc",{"$nulls":5},"D-aspartate-peptidoglycan",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CC(N)C(O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O)C(O)=O",3.34,3.78,{"v":0.2007600089136693,"d":"0.20"},{"v":5.00011545624653,"d":"5.00"},67,0,2,0.009,1990.09,18,27,null,8.4,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.6,"d":"1.60"},{"v":2.3,"d":"2.30"},{"v":3,"d":"3.00"},{"v":3.5,"d":"3.50"},{"v":4,"d":"4.00"},{"v":12.9,"d":"12.90"},{"v":14.4,"d":"14.40"},null,{"v":-1.65,"d":"-1.650"},{"v":-4.96,"d":"-4.960"},-5.903,0]
[41431,1993.05066,"C92H160N4O42","Ganglioside GT2 (d18:1/20:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12043",{"$nulls":4},"CHRBPSBIOXUTLA-YBUOZEFUSA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",0.85,-1.56,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},66,0,0,0.013,1993.05,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-7.13,"d":"-7.130"},{"v":-9.63,"d":"-9.630"},-9.733,0]
[41432,1995.06641,"C92H162N4O42","Ganglioside GT2 (d18:0/20:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12028",{"$nulls":4},"MIOYXQUDLLYMSX-PXRKAMQGSA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.06,-1.36,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},67,0,0,0.013,1995.07,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-6.92,"d":"-6.920"},{"v":-9.42,"d":"-9.420"},-9.527,0]
[41433,1997.76727,"C128H237O12P","6-O-trans-keto-mycolyl-&beta;-D-mannopyranosyl-1-phosphoheptaprenol",null,4,null,null,"Metacyc",{"$nulls":5},"CPD1G-108",{"$nulls":4},"CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)C(O)C1O",39.16,42.18,{"v":1.849451003495663E-12,"d":"0.00"},{"v":1.0006985924861085,"d":"1.00"},106,0,1,0.003,1997.77,5,9,null,-2.9,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4.4,"d":"-4.40"},null,{"v":1.6,"d":"1.60"},{"v":12.2,"d":"12.20"},{"v":13.2,"d":"13.20"},{"v":14.4,"d":"14.40"},{"v":15,"d":"15.00"},{"$nulls":3},{"v":41.61,"d":"41.610"},{"v":41.6,"d":"41.600"},41.601,0]
[41434,1999.22485,"C108H180N2O27P2","(Mannosyl)2-(N-acetylglucosaminyl)2-diphosphodolichol",null,4,null,null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12118","CPD-5161",{"$nulls":3},"ZTJFEYPCTFISRM-FSEKKYFOSA-N","CC(CCOP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C",17.52,15.34,{"v":1.0148064605072734E-12,"d":"0.00"},{"v":2.0018511862678343,"d":"2.00"},65,0,2,0.008,1999.22,15,24,null,-3.5,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":13.7,"d":"13.70"},{"v":14.8,"d":"14.80"},{"v":13.1,"d":"13.100"},{"v":12.77,"d":"12.770"},12.765,0,{"$nulls":3},"Trypanocyc","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc"]
[41435,2016.15081,"C100H167N11O27P2","UDP-N-acetylmuramoyl-L-alanyl-D-isglutaminyl-N6-(L-alanyl-L-alanyl)-L-lysyl-D-alanyl-D-alanine",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12269",{"$nulls":4},"CC(N)C(=O)NC(C)C(=O)NCCCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O",1.79,2.6,{"v":0.11181576977868429,"d":"0.11"},{"v":3.0001360854003494,"d":"3.00"},67,0,2,0.009,2016.15,18,25,null,8.1,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},null,{"v":-0.78,"d":"-0.780"},{"v":-0.75,"d":"-0.750"},-0.174,0]
[41436,2019.06641,"C94H162N4O42","Ganglioside GT2 (d18:1/22:1(13Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12045",{"$nulls":4},"VTIMJSPYDHZGEK-QCCLTYJESA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCC=CCCCCCCCC",1.38,-1.04,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},67,0,0,0.013,2019.07,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-6.6,"d":"-6.600"},{"v":-9.1,"d":"-9.100"},-9.206,0]
[41437,2021.08203,"C94H164N4O42","Ganglioside GT2 (d18:0/22:1(13Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12030",{"$nulls":4},"LEZUQRIZTZAAJO-RXJPGOFYSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCC=CCCCCCCCC",1.59,-0.83,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},68,0,0,0.013,2021.08,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-6.39,"d":"-6.390"},{"v":-8.89,"d":"-8.890"},{"v":-9,"d":"-9.000"},0]
[41438,2021.08203,"C94H164N4O42","Ganglioside GT2 (d18:1/22:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12044",{"$nulls":4},"NCLVXQUNPSTIDF-GPFBZZAFSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",1.74,-0.68,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},68,0,0,0.013,2021.08,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-6.24,"d":"-6.240"},{"v":-8.74,"d":"-8.740"},-8.844,0]
[41439,2023.09766,"C94H166N4O42","Ganglioside GT2 (d18:0/22:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12029",{"$nulls":4},"KPWVHHMGDZAYJJ-NCYGHUESSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.95,-0.47,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},69,0,0,0.013,2023.1,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-6.03,"d":"-6.030"},{"v":-8.53,"d":"-8.530"},-8.638,0]
[41440,2027.13764,"C96H176N2O38P2","Lauroyl-KDO2-lipid IV(A)",null,4,null,"Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Lipopolysaccharide biosynthesis","map00540+C06251","C06251",null,null,"KDO2-LAUROYL-LIPID-IVA",{"$nulls":3},"JVUUYJGQIVCMIU-IGOFECNGSA-N","CCCCCCCCCCCC(O)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(COC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(O)C(O3)C(O)CO)C(O)=O)C(OP(O)(O)=O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",14.97,9.11,{"v":5.023772863017902e-13,"d":"0.00"},{"v":5.997190145413301,"d":"6.00"},84,0,2,0.009,2027.14,19,33,null,-3.6,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":4.68,"d":"4.680"},{"v":0.53,"d":"0.530"},-1.382,0,{"$nulls":3},"TBR",null,"pfa","lma","tcr","hsa","dme"]
[41441,2027.13764,"C96H176N2O38P2","[SL (12:0)] Dodecanoyl-Kdo2-Lipid IVA",null,4,null,"Lipids: Saccharolipids","Lipidmaps","Acylaminosugar glycans",null,null,"LMSL02000002",{"$nulls":5},"JVUUYJGQIVCMIU-BKRVPYRZSA-N",{"$nulls":30},0]
[41442,2035.09766,"C95H166N4O42","Ganglioside GT2 (d18:1/23:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12046",{"$nulls":4},"OKFNRRKYNNLVHN-FGNREWQUSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",2.19,-0.23,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},69,0,0,0.013,2035.1,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-5.79,"d":"-5.790"},{"v":-8.29,"d":"-8.290"},-8.399,0]
[41443,2035.44906,"C110H208N2O26P2","Diphosphoryl heptaacyl lipid A",null,4,null,null,"KEGG",null,null,"C13909",{"$nulls":6},"VOXDTCSXQHOYKC-FHXZEESPSA-N","CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(CO)C(OP(O)(O)=O)C(OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C2NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",30.89,26.61,{"v":1.251188643149895e-12,"d":"0.00"},{"v":3.9972031966137416,"d":"4.00"},104,0,2,0.004,2035.45,9,19,null,-3,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":5.6,"d":"5.60"},{"v":6.4,"d":"6.40"},{"v":13,"d":"13.00"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":25.89,"d":"25.890"},{"v":23.41,"d":"23.410"},21.592,0]
[41444,2035.44906,"C110H208N2O26P2","hepta-acylated KDO2-lipid A",null,4,null,null,"Metacyc",{"$nulls":5},"HEPTA-ACYLATED-LIPID-A",{"$nulls":3},"FKGIQBXWASHJRH-JYIPIDLLSA-J","CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(CO)C(OP(O)(O)=O)C(OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C2NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",25.71,26.61,{"v":1.251188643149895e-12,"d":"0.00"},{"v":3.9972031966137416,"d":"4.00"},104,0,2,0.004,2035.45,9,19,null,-3,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":5.6,"d":"5.60"},{"v":6.4,"d":"6.40"},{"v":13,"d":"13.00"},{"v":14.3,"d":"14.30"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":25.89,"d":"25.890"},{"v":23.41,"d":"23.410"},21.592,0,{"$nulls":11},"Ecocyc"]
[41445,2037.03396,"C91H166N2O43P2","heptosyl-KDO2-lipid IVA",null,4,null,null,"Metacyc",{"$nulls":5},"HEPTOSYL-KDO2-LIPID-IVA",{"$nulls":3},"MLJZTFUCNAYCPC-FABIGJLNSA-H","CCCCCCCCCCCC(O)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(COC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(OC4OC(C(O)CO)C(O)C(O)C4O)C(O3)C(O)CO)C(O)=O)C(OP(O)(O)=O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",3.66,1.47,{"v":3.2541877267624927E-13,"d":"0.00"},{"v":5.997505462382244,"d":"6.00"},76,0,2,0.012,2037.03,24,39,null,-3.7,{"v":-3.9,"d":"-3.90"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.4,"d":"2.40"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.3,"d":"12.30"},{"v":13.9,"d":"13.90"},{"v":-2.96,"d":"-2.960"},{"v":-7.03,"d":"-7.030"},-8.927,0]
[41446,2037.11328,"C95H168N4O42","Ganglioside GT2 (d18:0/23:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12031",{"$nulls":4},"NQKAPANTZYMMJG-JKNXPPOTSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",2.39,-0.03,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},70,0,0,0.013,2037.11,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-5.59,"d":"-5.590"},{"v":-8.09,"d":"-8.090"},-8.193,0]
[41447,2042.97839,"C90H154N4O47","Ganglioside GT1b (d18:1/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11977",{"$nulls":4},"ACCBJOPUSBTZKZ-XKNNDQPFSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-4.47,-6.78,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},61,0,0,0.014,2042.98,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-12.35,"d":"-12.350"},{"v":-14.95,"d":"-14.950"},{"v":-15.06,"d":"-15.060"},0]
[41448,2042.97839,"C90H154N4O47","Ganglioside GT1c (d18:1/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12007",{"$nulls":4},"FVJJFMIANVFLIU-ZQUVQEDXSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-4.47,-6.89,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},61,0,0,0.014,2042.98,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-12.45,"d":"-12.450"},{"v":-14.96,"d":"-14.960"},{"v":-15.06,"d":"-15.060"},0]
[41449,2044.99402,"C90H156N4O47","Ganglioside GT1b (d18:0/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11962",{"$nulls":4},"KVAWQOQNWXVEJE-RWNAXQEVSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-4.27,-6.57,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},62,0,0,0.014,2044.99,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-12.14,"d":"-12.140"},{"v":-14.74,"d":"-14.740"},-14.854,0]
[41450,2044.99402,"C90H156N4O47","Ganglioside GT1c (d18:0/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11992",{"$nulls":4},"BCOJXUFVPLLSEM-HGKPJSJHSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-4.27,-6.69,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},62,0,0,0.014,2044.99,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-12.25,"d":"-12.250"},{"v":-14.75,"d":"-14.750"},-14.854,0]
[41451,2045.14098,"C100H166N12O28P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)3-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12243",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",-0.36,0.37,{"v":0.059350943103335,"d":"0.06"},{"v":3.0001360854003494,"d":"3.00"},69,0,2,0.009,2045.14,19,26,null,7.8,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},null,{"v":-2.83,"d":"-2.830"},{"v":-2.8,"d":"-2.800"},-2.396,0]
[41452,2047.09766,"C96H166N4O42","Ganglioside GT2 (d18:1/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12048",{"$nulls":4},"UOLRWXAEDHDFAY-WPXJORRJSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",2.27,-0.15,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},69,0,0,0.013,2047.1,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-5.71,"d":"-5.710"},{"v":-8.21,"d":"-8.210"},-8.317,0]
[41453,2049.11328,"C96H168N4O42","Ganglioside GT2 (d18:0/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12033",{"$nulls":4},"HJLJMZDNJZEHFU-XGQAVTQPSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",2.48,0.06,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},70,0,0,0.013,2049.11,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-5.5,"d":"-5.500"},{"v":-8.01,"d":"-8.010"},-8.111,0]
[41454,2049.11328,"C96H168N4O42","Ganglioside GT2 (d18:1/24:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12047",{"$nulls":4},"ROPTZEMBZSOFJO-NIJJYPASSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",2.63,0.21,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},70,0,0,0.013,2049.11,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-5.35,"d":"-5.350"},{"v":-7.85,"d":"-7.850"},-7.955,0]
[41455,2051.12891,"C96H170N4O42","Ganglioside GT2 (d18:0/24:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12032",{"$nulls":4},"ZIHPECXGZKONJB-XAJUQGRYSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",2.84,0.42,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},71,0,0,0.013,2051.13,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-5.14,"d":"-5.140"},{"v":-7.64,"d":"-7.640"},-7.749,0]
[41456,2051.87998,"C130H250O15","trehalose-di-mycolate",null,4,null,null,"Metacyc",{"$nulls":5},"CPD1G-833",{"$nulls":3},"DJUMKUNMJWRLAX-UHFFFAOYSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O",37.76,43.55,{"v":3.219754341383801e-12,"d":"0.00"},{"v":1.7974845578590036E-3,"d":"0.00"},116,0,0,0.004,2051.88,8,13,null,-2.9,{"v":-2.9,"d":"-2.90"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":43.55,"d":"43.550"},{"v":43.55,"d":"43.550"},43.549,0]
[41457,2063.12891,"C97H170N4O42","Ganglioside GT2 (d18:1/25:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12049",{"$nulls":4},"NRLFQIRXANZWGK-LWKHFFDISA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",3.08,0.66,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},71,0,0,0.013,2063.13,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-4.9,"d":"-4.900"},{"v":-7.4,"d":"-7.400"},{"v":-7.51,"d":"-7.510"},0]
[41458,2065.02887,"C92H166N2O44P2","&alpha;-KDO-(2->8)-&alpha;-KDO-(2->4)-&alpha;-KDO-(2->6)-lipid IVA",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12281",{"$nulls":4},"CCCCCCCCCCCC(O)CC(=O)NC1C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)COC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)C(OP(O)(O)=O)C1OC(=O)CC(O)CCCCCCCCCCC",4.95,1.6,{"v":2.511886431508951e-13,"d":"0.00"},{"v":6.9970700480011345,"d":"7.00"},77,0,2,0.012,2065.03,24,40,null,-3.6,{"$nulls":5},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":13.1,"d":"13.10"},{"v":-4.68,"d":"-4.680"},{"v":-9.6,"d":"-9.600"},-11.538,0]
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[41460,2065.14453,"C97H172N4O42","Ganglioside GT2 (d18:0/25:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12034",{"$nulls":4},"WBSYAWRUZWUWAI-OEECYSFZSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",3.28,0.86,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},72,0,0,0.013,2065.14,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-4.7,"d":"-4.700"},{"v":-7.2,"d":"-7.200"},-7.304,0]
[41461,2071.00952,"C92H158N4O47","Ganglioside GT1b (d18:1/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11978",{"$nulls":4},"NFGNPIPTXSVTHU-HAPCLDASSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-3.59,-5.89,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},63,0,0,0.014,2071.01,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-11.46,"d":"-11.460"},{"v":-14.06,"d":"-14.060"},-14.171,0]
[41462,2071.00952,"C92H158N4O47","Ganglioside GT1c (d18:1/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12008",{"$nulls":4},"HRBUVLHIHBDWMS-XZUUOONESA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-3.59,-6,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},63,0,0,0.014,2071.01,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-11.56,"d":"-11.560"},{"v":-14.07,"d":"-14.070"},-14.171,0]
[41463,2073.02539,"C92H160N4O47","Ganglioside GT1b (d18:0/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11963",{"$nulls":4},"WMXIROHNLYFMEP-FSERSMBBSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-3.38,-5.68,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},64,0,0,0.014,2073.03,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-11.25,"d":"-11.250"},{"v":-13.85,"d":"-13.850"},-13.965,0]
[41464,2073.02539,"C92H160N4O47","Ganglioside GT1c (d18:0/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11993",{"$nulls":4},"LTMIGSBJGKEJHJ-QXCUEDHHSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-3.38,-5.8,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},64,0,0,0.014,2073.03,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-11.36,"d":"-11.360"},{"v":-13.86,"d":"-13.860"},-13.965,0]
[41465,2075.12891,"C98H170N4O42","Ganglioside GT2 (d18:1/26:1(17Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12051",{"$nulls":4},"SOOFOPKJHSXREC-KFDKOCHCSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",3.16,0.74,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},71,0,0,0.013,2075.13,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-4.82,"d":"-4.820"},{"v":-7.32,"d":"-7.320"},-7.427,0]
[41466,2077.14453,"C98H172N4O42","Ganglioside GT2 (d18:0/26:1(17Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12036",{"$nulls":4},"CXTLZMPDZVHUII-TVMDAYAPSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",3.36,0.95,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},72,0,0,0.013,2077.14,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-4.61,"d":"-4.610"},{"v":-7.12,"d":"-7.120"},-7.221,0]
[41467,2077.14453,"C98H172N4O42","Ganglioside GT2 (d18:1/26:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12050",{"$nulls":4},"TVRZXCILWOMSRO-DVGDKVEESA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",3.52,1.1,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},72,0,0,0.013,2077.14,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-4.46,"d":"-4.460"},{"v":-6.96,"d":"-6.960"},-7.065,0]
[41468,2079.16016,"C98H174N4O42","Ganglioside GT2 (d18:0/26:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12035",{"$nulls":4},"SAHZQJAHPRCGKV-OPGDSLMSSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",3.73,1.31,{"v":9.019035177986186e-13,"d":"0.00"},{"v":3.001828151240657,"d":"3.00"},73,0,0,0.013,2079.16,26,42,null,-3.6,{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":12.9,"d":"12.90"},{"v":13.4,"d":"13.40"},{"v":14,"d":"14.00"},{"v":-4.25,"d":"-4.250"},{"v":-6.75,"d":"-6.750"},-6.859,0]
[41469,2081.18458,"C100H182N2O38P2","KDO2-(palmitoleoyl)-lipid IVA",null,4,null,null,"Metacyc",{"$nulls":5},"KDO2-PALMITOLEOYL-LIPID-IVA",{"$nulls":3},"GUGOELZTMNFFOJ-MHGVWHNGSA-H","CCCCCCCCCCCC(O)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(COC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(O)C(O3)C(O)CO)C(O)=O)C(OP(O)(O)=O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",12.4,10.53,{"v":5.023772863017902e-13,"d":"0.00"},{"v":5.997190145413301,"d":"6.00"},87,0,2,0.009,2081.18,19,33,null,-3.6,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":6.1,"d":"6.100"},{"v":1.94,"d":"1.940"},0.034,0]
[41470,2083.20023,"C100H184N2O38P2","KDO(2)-lipid IV(A) with palmitoleoyl",null,4,null,null,"Metacyc",{"$nulls":5},"CPD0-2265",{"$nulls":4},"CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)C(OP(O)(O)=O)C1OC(=O)CC(O)CCCCCCCCCCC",12.66,10.89,{"v":5.023772863017902e-13,"d":"0.00"},{"v":5.997190145413301,"d":"6.00"},88,0,2,0.009,2083.2,19,33,null,-3.6,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":6.46,"d":"6.460"},{"v":2.3,"d":"2.300"},0.396,0]
[41471,2083.20023,"C100H184N2O38P2","KDO2-lipid IVB",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-3861",{"$nulls":3},"WEHGITRIUDENCL-UHFFFAOYSA-H","CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(OP(O)(O)=O)OC(COC2OC(COC3(CC(O)C(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(O3)C(O)CO)C(O)=O)C(OP(O)(O)=O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC",12.66,10.91,{"v":5.023772863017902e-13,"d":"0.00"},{"v":5.997190145413301,"d":"6.00"},88,0,2,0.009,2083.2,19,33,null,-3.6,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":6.49,"d":"6.490"},{"v":2.31,"d":"2.310"},0.396,0]
[41472,2099.04102,"C94H162N4O47","Ganglioside GT1b (d18:1/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11979",{"$nulls":4},"KHAIKXXVGYNNAC-KXQHUFPQSA-N","CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-2.7,-5,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},65,0,0,0.014,2099.04,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-10.57,"d":"-10.570"},{"v":-13.17,"d":"-13.170"},-13.282,0]
[41473,2099.04102,"C94H162N4O47","Ganglioside GT1c (d18:1/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12009",{"$nulls":4},"MSKGBSJDJGTXOM-YDSTVFRNSA-N","CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-2.7,-5.11,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},65,0,0,0.014,2099.04,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-10.68,"d":"-10.680"},{"v":-13.18,"d":"-13.180"},-13.282,0]
[41474,2101.05664,"C94H164N4O47","Ganglioside GT1b (d18:0/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11964",{"$nulls":4},"CAUMPXVYVMAYRQ-AWKZXDPKSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC",-2.49,-4.79,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},66,0,0,0.014,2101.06,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-10.36,"d":"-10.360"},{"v":-12.96,"d":"-12.960"},-13.076,0]
[41475,2101.05664,"C94H164N4O47","Ganglioside GT1c (d18:0/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11994",{"$nulls":4},"HHILOZWIFXVQCA-QQXUBARGSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC",-2.49,-4.91,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},66,0,0,0.014,2101.06,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-10.47,"d":"-10.470"},{"v":-12.97,"d":"-12.970"},-13.076,0]
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[41487,2129.08789,"C96H168N4O47","Ganglioside GT1b (d18:0/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11965",{"$nulls":4},"JBFWMELKDTZMHB-GZJTVDNLSA-N","CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-1.6,-3.91,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},68,0,0,0.014,2129.09,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-9.47,"d":"-9.470"},{"v":-12.07,"d":"-12.070"},-12.187,0]
[41488,2129.08789,"C96H168N4O47","Ganglioside GT1c (d18:0/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11995",{"$nulls":4},"JVGHFHUVVURMAY-MHSRRGGYSA-N","CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-1.6,-4.02,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},68,0,0,0.014,2129.09,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-9.58,"d":"-9.580"},{"v":-12.08,"d":"-12.080"},-12.187,0]
[41489,2141.07676,"C103H166N6O37P2","(enterobacterial common antigen)x2 undecaprenyl-diphosphate",null,4,null,null,"Metacyc",{"$nulls":5},"CPD0-2135",{"$nulls":4},"CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)COP(O)(=O)OP(O)(=O)OC1OC(CO)C(OC2OC(C(OC3OC(C)C(NC(C)=O)C(OC4OC(CO)C(OC5OC(C(OC6OC(C)C(NC(C)=O)C(O)C6O)C(O)C5NC(C)=O)C(O)=O)C(O)C4NC(C)=O)C3O)C(O)C2NC(C)=O)C(O)=O)C(O)C1NC(C)=O",3.96,4.09,{"v":2.5178508235880155E-13,"d":"0.00"},{"v":4.0009841984386405,"d":"4.00"},57,0,2,0.009,2141.08,19,34,null,-3.9,{"v":-3.9,"d":"-3.90"},{"$nulls":4},{"v":1.7,"d":"1.70"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":3.8,"d":"3.80"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":19.1,"d":"19.10"},{"v":19.7,"d":"19.70"},{"v":-1.62,"d":"-1.620"},{"v":-4.55,"d":"-4.550"},-4.794,0]
[41490,2150.22241,"C99H159N31O23","Dynorphin A",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB12935",null,"80448-90-4",{"$nulls":3},"CC[C@H](C)[C@H](NC(=O)[C@@H](CCCNC([NH3+])=N)NC(=O)[C@H](CCCNC([NH3+])=N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@H](CCCNC([NH3+])=N)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CC([O-])=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C([O-])=O",-15.48,-24.71,{"v":4.847801665323426,"d":"4.85"},{"v":1.9999933297252863,"d":"2.00"},71,4,0,0.0144,2151.52,31,29,null,12.37,11.9,11.44,10.47,9.89,null,3.07,3.74,{"$nulls":6},-27.306,-27.404,-24.062,0]
[41491,2155.10352,"C98H170N4O47","Ganglioside GT1b (d18:1/20:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11983",{"$nulls":4},"SUCXWFQEQMKKJX-FUAANAIRSA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-0.92,-3.22,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},69,0,0,0.013,2155.1,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-8.79,"d":"-8.790"},{"v":-11.39,"d":"-11.390"},-11.504,0]
[41492,2155.10352,"C98H170N4O47","Ganglioside GT1c (d18:1/20:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12013",{"$nulls":4},"PRZJLXKQFIDOEE-YQEWJALBSA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-0.92,-3.34,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},69,0,0,0.013,2155.1,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-8.9,"d":"-8.900"},{"v":-11.4,"d":"-11.400"},-11.504,0]
[41493,2157.11914,"C98H172N4O47","Ganglioside GT1b (d18:0/20:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11968",{"$nulls":4},"SDFCIPGOAFIMPG-VLTFPFDUSA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-0.71,-3.02,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},70,0,0,0.013,2157.12,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-8.59,"d":"-8.590"},{"v":-11.19,"d":"-11.190"},-11.298,0]
[41494,2157.11914,"C98H172N4O47","Ganglioside GT1c (d18:0/20:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11998",{"$nulls":4},"BYTSAXURWGSJRZ-LKTNDZCISA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-0.71,-3.13,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},70,0,0,0.013,2157.12,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-8.69,"d":"-8.690"},{"v":-11.19,"d":"-11.190"},-11.298,0]
[41495,2159.18391,"C104H172N14O30P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine",null,4,null,"Glycan Biosynthesis and Metabolism","KEGG","Peptidoglycan biosynthesis","map00550+C05895","C05895",{"$nulls":6},"CXIOLGPNCLFPPI-SUNKJSOLSA-N","CC(C(=O)NC(CCC(=O)NC(CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)NC(=O)C",0.17,-1.84,{"v":0.06456377106505092,"d":"0.06"},{"v":3.0001436823058243,"d":"3.00"},73,0,2,{"v":0.01,"d":"0.010"},2159.183903,21,28,null,7.838974703,-3.517894924,-3.634043346,{"$nulls":3},1.704749559,2.97896119,3.619154305,12.87654484,13.95184768,14.43785605,14.93400528,null,-5.042,-5.012,-4.607,0,null,"Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine",null,"TBR",null,"pfa","lma","tcr","hsa","dme"]
[41496,2159.18391,"C104H172N14O30P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine",{"$nulls":3},"Glycan Biosynthesis and Metabolism","KEGG","Peptidoglycan biosynthesis","map00550+C05891","C05891",{"$nulls":37},0,null,"Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine"]
[41497,2159.18391,"C104H172N14O30P2","N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12297",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",-2.51,-1.84,{"v":0.059350943103335,"d":"0.06"},{"v":3.0001360854003494,"d":"3.00"},73,0,2,{"v":0.01,"d":"0.010"},2159.18,21,28,null,7.8,{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},{"$nulls":3},{"v":1.7,"d":"1.70"},{"v":3,"d":"3.00"},{"v":3.6,"d":"3.60"},{"v":12.9,"d":"12.90"},{"v":14,"d":"14.00"},{"v":14.4,"d":"14.40"},{"v":14.9,"d":"14.90"},null,{"v":-5.04,"d":"-5.040"},{"v":-5.01,"d":"-5.010"},-4.607,0]
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[41506,2185.15039,"C100H176N4O47","Ganglioside GT1c (d18:0/22:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11999",{"$nulls":4},"FRMMKDABGDAVFA-RMHGRDRFSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",0.18,-2.24,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},72,0,0,0.013,2185.15,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-7.8,"d":"-7.800"},{"v":-10.3,"d":"-10.300"},-10.409,0]
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[41508,2197.15039,"C101H176N4O47","Ganglioside GT1c (d18:1/23:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12016",{"$nulls":4},"ZCKPPVGLRBYAFX-ZWQMNXMYSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",0.42,-2,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},72,0,0,0.013,2197.15,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-7.56,"d":"-7.560"},{"v":-10.06,"d":"-10.060"},{"v":-10.17,"d":"-10.170"},0]
[41509,2199.16626,"C101H178N4O47","Ganglioside GT1b (d18:0/23:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11971",{"$nulls":4},"ZYVWBKWDMQJPLL-GEPFCUMRSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",0.62,-1.68,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},73,0,0,0.013,2199.17,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-7.25,"d":"-7.250"},{"v":-9.85,"d":"-9.850"},-9.964,0]
[41510,2199.16626,"C101H178N4O47","Ganglioside GT1c (d18:0/23:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12001",{"$nulls":4},"CUSMRVXVPFOPPC-YNGQHZKQSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",0.62,-1.8,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},73,0,0,0.013,2199.17,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-7.36,"d":"-7.360"},{"v":-9.86,"d":"-9.860"},-9.964,0]
[41511,2203.17374,"C105H172N14O32P2","Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-(glycyl)5-D-alanyl-D- alanine",{"$nulls":3},"Glycan Biosynthesis and Metabolism","KEGG","Peptidoglycan biosynthesis","map00550+C05900","C05900",{"$nulls":37},0,null,"Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-(glycyl)5-D-alanyl-D-alanine"]
[41512,2209.15039,"C102H176N4O47","Ganglioside GT1b (d18:1/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11988",{"$nulls":4},"CPOIWIZYTKOAQA-BESYSKKZSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",0.5,-1.81,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},72,0,0,0.013,2209.15,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-7.37,"d":"-7.370"},{"v":-9.98,"d":"-9.980"},-10.087,0]
[41513,2209.15039,"C102H176N4O47","Ganglioside GT1c (d18:1/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12018",{"$nulls":4},"LWUIKSGTHLJGQX-OHGDQUHKSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",0.5,-1.92,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},72,0,0,0.013,2209.15,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-7.48,"d":"-7.480"},{"v":-9.98,"d":"-9.980"},-10.088,0]
[41514,2211.16626,"C102H178N4O47","Ganglioside GT1b (d18:0/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11973",{"$nulls":4},"RCCVWQHFEBKVDQ-UMVIONLXSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",0.7,-1.6,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},73,0,0,0.013,2211.17,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-7.17,"d":"-7.170"},{"v":-9.77,"d":"-9.770"},-9.881,0]
[41515,2211.16626,"C102H178N4O47","Ganglioside GT1b (d18:1/24:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11987",{"$nulls":4},"GMOZRMZVTWWELV-RKBWIHCYSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",0.86,-1.44,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},73,0,0,0.013,2211.17,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-7.01,"d":"-7.010"},{"v":-9.61,"d":"-9.610"},-9.725,0]
[41516,2211.16626,"C102H178N4O47","Ganglioside GT1c (d18:0/24:1(15Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12003",{"$nulls":4},"FMTAOWPZEPQGCG-ZDKNWTAISA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC",0.7,-1.71,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},73,0,0,0.013,2211.17,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-7.27,"d":"-7.270"},{"v":-9.78,"d":"-9.780"},-9.882,0]
[41517,2211.16626,"C102H178N4O47","Ganglioside GT1c (d18:1/24:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12017",{"$nulls":4},"IAWNZHMRBJMGSX-ZOAAOFDGSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",0.86,-1.56,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},73,0,0,0.013,2211.17,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-7.12,"d":"-7.120"},{"v":-9.62,"d":"-9.620"},-9.726,0]
[41518,2213.18189,"C102H180N4O47","Ganglioside GT1b (d18:0/24:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11972",{"$nulls":4},"RXWJTMZFFSEFGQ-COOPMRMFSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.07,-1.24,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},74,0,0,0.013,2213.18,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-6.81,"d":"-6.810"},{"v":-9.41,"d":"-9.410"},-9.519,0]
[41519,2213.18189,"C102H180N4O47","Ganglioside GT1c (d18:0/24:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12002",{"$nulls":4},"NEYDRJMRZKGFMA-QELNAKMKSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.07,-1.35,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},74,0,0,0.013,2213.18,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.91,"d":"-6.910"},{"v":-9.41,"d":"-9.410"},{"v":-9.52,"d":"-9.520"},0]
[41520,2222.78296,"C84H138N6O62","Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc",{"$nulls":4},"HMDB",{"$nulls":4},"HMDB06625",{"$nulls":4},"RDUPXSKIKTZZLY-FKVHUISKSA-N",{"$nulls":30},0]
[41521,2225.18189,"C103H180N4O47","Ganglioside GT1b (d18:1/25:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11989",{"$nulls":4},"LOSZEGAFXPCEHI-OWOAWMPGSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",1.31,-1,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},74,0,0,0.013,2225.18,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-6.57,"d":"-6.570"},{"v":-9.17,"d":"-9.170"},-9.281,0]
[41522,2225.18189,"C103H180N4O47","Ganglioside GT1c (d18:1/25:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12019",{"$nulls":4},"MVVASPSUGQOULR-RYWQWFQNSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",1.31,-1.11,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},74,0,0,0.013,2225.18,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.67,"d":"-6.670"},{"v":-9.18,"d":"-9.180"},-9.281,0]
[41523,2227.19751,"C103H182N4O47","Ganglioside GT1b (d18:0/25:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11974",{"$nulls":4},"DVUKLBZZEFOHTI-PPOXVLJDSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.51,-0.79,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},75,0,0,0.013,2227.2,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-6.36,"d":"-6.360"},{"v":-8.96,"d":"-8.960"},-9.075,0]
[41524,2227.19751,"C103H182N4O47","Ganglioside GT1c (d18:0/25:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12004",{"$nulls":4},"OUFDDAGCYLYPKD-YYDRNDETSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.51,-0.91,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},75,0,0,0.013,2227.2,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.47,"d":"-6.470"},{"v":-8.97,"d":"-8.970"},-9.075,0]
[41525,2237.18189,"C104H180N4O47","Ganglioside GT1b (d18:1/26:1(17Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11991",{"$nulls":4},"FWSLPIRUQOOPBO-FQLLHZBDSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",1.39,-0.92,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},74,0,0,0.013,2237.18,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-6.49,"d":"-6.490"},{"v":-9.09,"d":"-9.090"},-9.198,0]
[41526,2237.18189,"C104H180N4O47","Ganglioside GT1c (d18:1/26:1(17Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12021",{"$nulls":4},"VOYOERBQVMMBLE-JHIHPOKJSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",1.39,-1.03,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},74,0,0,0.013,2237.18,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.59,"d":"-6.590"},{"v":-9.09,"d":"-9.090"},-9.198,0]
[41527,2237.33601,"C110H202N2O39P2","Di[3-deoxy-D-manno-octulosonyl]-lipid A",null,4,null,"Glycan Biosynthesis and Metabolism","KEGG_Metacyc","Lipopolysaccharide biosynthesis","map00540+C06026","C06026",null,null,"KDO2-LIPID-A",null,4476,null,"DIXUKJUHGLIZGU-ZKUMOPDFSA-N","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",21,15.14,{"v":5.023772863017902e-13,"d":"0.00"},{"v":5.997190145413301,"d":"6.00"},98,0,2,0.008,2237.34,18,33,null,-3.6,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":10.72,"d":"10.720"},{"v":6.56,"d":"6.560"},4.649,0,null,"KDO2-lipid (A)",null,"TBR",null,"pfa","lma","tcr","hsa","dme",null,"Ecocyc"]
[41528,2237.33601,"C110H202N2O39P2","[SL] Kdo2-lipid A",null,4,null,"Lipids: Saccharolipids","Lipidmaps","Acylaminosugar glycans",null,null,"LMSL02000001",{"$nulls":3},27963,null,"DIXUKJUHGLIZGU-RBBLMZRZSA-N",{"$nulls":30},0]
[41529,2239.19751,"C104H182N4O47","Ganglioside GT1b (d18:0/26:1(17Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11976",{"$nulls":4},"PAFLFFXYQZIXGP-JLUASTOASA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",1.59,-0.71,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},75,0,0,0.013,2239.2,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-6.28,"d":"-6.280"},{"v":-8.88,"d":"-8.880"},-8.992,0]
[41530,2239.19751,"C104H182N4O47","Ganglioside GT1b (d18:1/26:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11990",{"$nulls":4},"JQTGOYSMVTZWOO-HAIQAUEDSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",1.75,-0.56,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},75,0,0,0.013,2239.2,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-6.12,"d":"-6.120"},{"v":-8.72,"d":"-8.720"},-8.836,0]
[41531,2239.19751,"C104H182N4O47","Ganglioside GT1c (d18:0/26:1(17Z))",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12006",{"$nulls":4},"KEYCKIGVOLAROR-RPHGXXEFSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC",1.59,-0.82,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},75,0,0,0.013,2239.2,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.39,"d":"-6.390"},{"v":-8.89,"d":"-8.890"},-8.992,0]
[41532,2239.19751,"C104H182N4O47","Ganglioside GT1c (d18:1/26:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12020",{"$nulls":4},"HDNXAPIIVMAATF-JSBKFMPVSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",1.75,-0.67,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},75,0,0,0.013,2239.2,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.23,"d":"-6.230"},{"v":-8.73,"d":"-8.730"},-8.836,0]
[41533,2241.21314,"C104H184N4O47","Ganglioside GT1b (d18:0/26:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11975",{"$nulls":4},"FXUXPQMJHIBGHT-RUYNZECFSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.96,-0.35,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.0023530737924933,"d":"3.00"},76,0,0,0.013,2241.21,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.2,"d":"13.20"},{"v":14,"d":"14.00"},{"v":-5.92,"d":"-5.920"},{"v":-8.52,"d":"-8.520"},{"v":-8.63,"d":"-8.630"},0]
[41534,2241.21314,"C104H184N4O47","Ganglioside GT1c (d18:0/26:0)",null,4,null,"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB12005",{"$nulls":4},"GZLMBIJQZKTHPV-OTCHOCBWSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",1.96,-0.46,{"v":6.990524629936669e-13,"d":"0.00"},{"v":3.002311409905873,"d":"3.00"},76,0,0,0.013,2241.21,29,47,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":2.3,"d":"2.30"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":11.8,"d":"11.80"},{"v":12.3,"d":"12.30"},{"v":12.7,"d":"12.70"},{"v":13.6,"d":"13.60"},{"v":14.2,"d":"14.20"},{"v":-6.02,"d":"-6.020"},{"v":-8.53,"d":"-8.530"},{"v":-8.63,"d":"-8.630"},0]
[41535,2285.08717,"C100H178N2O51P2","&alpha;-KDO-(2->8)-[&alpha;-KDO-(2->4)]-&alpha;-KDO-(2->4)-&alpha;-KDO-(2->6)-lipid IVA",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-12285",{"$nulls":4},"CCCCCCCCCCCC(O)CC(=O)NC1C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(O)C(O3)C(O)COC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)C(OP(O)(O)=O)C1OC(=O)CC(O)CCCCCCCCCCC",3.44,-0.78,{"v":0,"d":"0.00"},{"v":7.996989617020943,"d":"8.00"},82,0,2,0.012,2285.09,28,47,{"$nulls":7},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.1,"d":"2.10"},{"v":2.6,"d":"2.60"},{"v":2.9,"d":"2.90"},{"v":3.4,"d":"3.40"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":-8.91,"d":"-8.910"},{"v":-14.58,"d":"-14.580"},{"v":-16.55,"d":"-16.550"},0]
[41536,2291.38295,"C114H208N2O39P2","KDO2-lipid A, cold adapted",null,4,null,null,"Metacyc",{"$nulls":5},"KDO2-LIPID-IVA-COLD",{"$nulls":3},"YMYMIWUIGJUAIZ-LSPGFKFTSA-H","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",17.82,16.56,{"v":5.023772863017902e-13,"d":"0.00"},{"v":5.997190145413301,"d":"6.00"},101,0,2,0.008,2291.38,18,33,null,-3.6,{"v":-3.6,"d":"-3.60"},{"$nulls":4},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.5,"d":"2.50"},{"v":3.1,"d":"3.10"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":12.8,"d":"12.80"},{"v":13.4,"d":"13.40"},{"v":12.13,"d":"12.130"},{"v":7.97,"d":"7.970"},6.066,0]
[41537,2303.27368,"C70H97N5O71S5","Chondroitin4-sulfate",{"$nulls":4},"KEGG_HMDB","Glycosaminoglycan degradation","map00531+C00634","C00634",null,"HMDB00652",{"$nulls":4},"PNOCSDIJELBTOO-BHQNPOKRSA-D",{"$nulls":30},0,null,"Chondroitin 4-sulfate_Chondroitin sulfate A_Chondroitin 4'-sulfate",{"$nulls":6},"hsa","dme"]
[41538,2323.33057,"C120H200N2O37P2","(Mannosyl)4-(N-acetylglucosaminyl)2-diphosphodolichol",null,4,null,null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12120","CPD-5163",{"$nulls":3},"ZPOXKQAYDHFPSN-ZPURKIBVSA-N","CC(CCOP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C",13.98,11.8,{"v":7.985786944905254e-13,"d":"0.00"},{"v":2.0025681235960864,"d":"2.00"},71,0,2,0.009,2323.33,21,34,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":11.8,"d":"11.80"},{"v":12.2,"d":"12.20"},{"v":12.6,"d":"12.60"},{"v":13.1,"d":"13.10"},{"v":13.7,"d":"13.70"},{"v":14.2,"d":"14.20"},{"v":9.56,"d":"9.560"},{"v":9.23,"d":"9.230"},9.223,0,{"$nulls":3},"Trypanocyc","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc"]
[41539,2334.07373,"C101H171N5O55","Ganglioside GQ1c (d18:1/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11947",{"$nulls":4},"ZGPDFGRHCXLZIF-VMHGIPKVSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-6.88,-10.02,{"v":5.254187726762292e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},68,0,0,0.015,2334.07,34,55,null,-3.7,{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-17.44,"d":"-17.440"},{"v":-20.85,"d":"-20.850"},-20.991,0]
[41540,2336.08936,"C101H173N5O55","Ganglioside GQ1c (d18:0/12:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11932",{"$nulls":4},"PRXZEZLIUMABNY-MTPISVLLSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC",-6.67,-9.81,{"v":5.254187726762292e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},69,0,0,0.015,2336.09,34,55,null,-3.7,{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-17.23,"d":"-17.230"},{"v":-20.64,"d":"-20.640"},-20.785,0]
[41541,2360.34453,"C112H208N3O42P3","phosphoethanolamine-Kdo2-lipid A",null,4,null,null,"Metacyc",{"$nulls":5},"CPD-11653",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(CO)OP(O)(=O)OCCN)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",15.45,17.65,{"v":0.059350943102767575,"d":"0.06"},{"v":6.996992394382372,"d":"7.00"},103,0,3,0.008,2360.34,19,35,null,7.8,{"$nulls":5},{"v":0.6,"d":"0.60"},{"v":1.2,"d":"1.20"},{"v":1.8,"d":"1.80"},{"v":2.3,"d":"2.30"},{"v":2.9,"d":"2.90"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},null,{"v":13.94,"d":"13.940"},{"v":10.4,"d":"10.400"},6.109,0]
[41542,2362.10498,"C103H175N5O55","Ganglioside GQ1c (d18:1/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11948",{"$nulls":4},"PUCYGCLZNTWDHA-JSVSWJNXSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-5.99,-9.13,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},70,0,0,0.014,2362.11,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-16.55,"d":"-16.550"},{"v":-19.96,"d":"-19.960"},-20.102,0]
[41543,2364.12061,"C103H177N5O55","Ganglioside GQ1c (d18:0/14:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11933",{"$nulls":4},"BIHZHBDPQQPHIM-IJTFOAQWSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC",-5.78,-8.92,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},71,0,0,0.014,2364.12,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-16.34,"d":"-16.340"},{"v":-19.75,"d":"-19.750"},-19.896,0]
[41544,2390.13648,"C105H179N5O55","Ganglioside GQ1c (d18:1/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11949",{"$nulls":4},"FDXGDZUSPYPDEG-VPQBDDDGSA-N","CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-5.1,-8.24,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},72,0,0,0.014,2390.14,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-15.66,"d":"-15.660"},{"v":-19.07,"d":"-19.070"},-19.213,0]
[41545,2392.1521,"C105H181N5O55","Ganglioside GQ1c (d18:0/16:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11934",{"$nulls":4},"JGBVSNZOIAPDIV-IZZPKBJDSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC",-4.89,-8.03,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},73,0,0,0.014,2392.15,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-15.46,"d":"-15.460"},{"v":-18.86,"d":"-18.860"},-19.007,0]
[41546,2416.1521,"C107H181N5O55","Ganglioside GQ1c (d18:1/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11951",{"$nulls":4},"OIQDHZKSBJYFLC-XILXVHDLSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCC=CCCCCCC",-4.57,-7.71,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},73,0,0,0.014,2416.15,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-15.13,"d":"-15.130"},{"v":-18.54,"d":"-18.540"},-18.686,0]
[41547,2416.1521,"C107H181N5O55","Ganglioside GQ1c (d18:1/18:1(9Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11952",{"$nulls":4},"GEPUWRLCEOWUON-UCMLJJANSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCC=CCCCCCCCC",-4.57,-7.71,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},73,0,0,0.014,2416.15,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-15.13,"d":"-15.130"},{"v":-18.54,"d":"-18.540"},-18.686,0]
[41548,2418.16773,"C107H183N5O55","Ganglioside GQ1c (d18:0/18:1(11Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11936",{"$nulls":4},"FEAPIPLPPXHHLD-GYONARKISA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCC=CCCCCCC",-4.36,-7.51,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},74,0,0,0.014,2418.17,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-14.93,"d":"-14.930"},{"v":-18.33,"d":"-18.330"},{"v":-18.48,"d":"-18.480"},0]
[41549,2418.16773,"C107H183N5O55","Ganglioside GQ1c (d18:0/18:1(9Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11937",{"$nulls":4},"JJBYYLTXFGMHOK-NJMTUCJSSA-N","CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCC=CCCCCCCCC",-4.36,-7.51,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},74,0,0,0.014,2418.17,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-14.93,"d":"-14.930"},{"v":-18.33,"d":"-18.330"},{"v":-18.48,"d":"-18.480"},0]
[41550,2418.16773,"C107H183N5O55","Ganglioside GQ1c (d18:1/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11950",{"$nulls":4},"BITZGAGOHCTQMK-KNSFWQNXSA-N","CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-4.21,-7.35,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},74,0,0,0.014,2418.17,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-14.77,"d":"-14.770"},{"v":-18.18,"d":"-18.180"},-18.324,0]
[41551,2420.18335,"C107H185N5O55","Ganglioside GQ1c (d18:0/18:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11935",{"$nulls":4},"SZMGIWUOPZPSQP-VFOFNJQWSA-N","CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-4,-7.15,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},75,0,0,0.014,2420.18,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-14.57,"d":"-14.570"},{"v":-17.97,"d":"-17.970"},-18.118,0]
[41552,2431.41504,"C117H216N2O45P2","heptosyl-KDO2-lipid A",null,4,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-929",{"$nulls":3},"QIMAILQIFJFDOU-QSECYARKSA-I","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(O)C(O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",12.76,12.65,{"v":1.6579778747877764E-13,"d":"0.00"},{"v":5.036272634130369,"d":"5.04"},102,0,2,0.009,2431.42,23,39,null,-3.9,{"v":-4.7,"d":"-4.70"},{"v":-4.7,"d":"-4.70"},{"$nulls":3},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.7,"d":"2.70"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":10.4,"d":"10.40"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":10.07,"d":"10.070"},{"v":6.8,"d":"6.800"},4.923,0,{"$nulls":11},"Ecocyc"]
[41553,2446.19898,"C109H187N5O55","Ganglioside GQ1c (d18:1/20:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11953",{"$nulls":4},"RWEKXNHIQHNUFY-QYIRSSOTSA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-3.32,-6.46,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},76,0,0,0.014,2446.2,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-13.88,"d":"-13.880"},{"v":-17.29,"d":"-17.290"},-17.434,0]
[41554,2448.2146,"C109H189N5O55","Ganglioside GQ1c (d18:0/20:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11938",{"$nulls":4},"VXMSRMPRWVALSI-VWFXNOPZSA-N","CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-3.11,-6.26,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},77,0,0,0.014,2448.21,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-13.68,"d":"-13.680"},{"v":-17.08,"d":"-17.080"},-17.228,0]
[41555,2448.76952,"C88H149N2O74P","oligosaccharide phosphate",{"$nulls":4},"KEGG_Metacyc",null,null,"C03632",null,null,"GLUCOSYL3-MANNOSYL9-N-ACETYLGLUCOSA",{"$nulls":3},"ZRARWAFUFJIPIQ-XPBGTQQFSA-L","CC(=O)NC1C(O)C(OC2OC(COC3OC(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4O)C3O)C2O)C(CO)OC1OC1C(O)C(NC(C)=O)C(OP(O)(O)=O)OC1CO",-31.56,-28.7,{"v":5.517850823587716E-13,"d":"0.00"},{"v":2.0031067705412853,"d":"2.00"},44,0,1,0.018,2448.77,45,73,null,-3.9,{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":1.2,"d":"1.20"},{"v":6.2,"d":"6.20"},{"v":11.6,"d":"11.60"},{"v":12,"d":"12.00"},{"v":12.2,"d":"12.20"},{"v":12.5,"d":"12.50"},{"v":12.8,"d":"12.80"},{"v":13.1,"d":"13.10"},{"v":-29.1,"d":"-29.100"},{"v":-30.19,"d":"-30.190"},-31.258,0]
[41556,2472.2146,"C111H189N5O55","Ganglioside GQ1c (d18:1/22:1(13Z))",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11955",{"$nulls":4},"CIDVSSPVUACBLX-JHVCRTFZSA-N","CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCC=CCCCCCCCC",-2.79,-5.94,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},77,0,0,0.014,2472.21,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-13.36,"d":"-13.360"},{"v":-16.76,"d":"-16.760"},-16.907,0]
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[41558,2474.23023,"C111H191N5O55","Ganglioside GQ1c (d18:1/22:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11954",{"$nulls":4},"DHVDGKFMTMROIY-WJCNVEPPSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-2.43,-5.57,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},78,0,0,0.014,2474.23,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-12.99,"d":"-12.990"},{"v":-16.4,"d":"-16.400"},-16.545,0]
[41559,2476.24585,"C111H193N5O55","Ganglioside GQ1c (d18:0/22:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11939",{"$nulls":4},"WNNMZKKGAWOKSX-WJCNVEPPSA-N","CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-2.22,-5.37,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},79,0,0,0.014,2476.25,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-12.79,"d":"-12.790"},{"v":-16.19,"d":"-16.190"},-16.339,0]
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[41562,2490.26148,"C112H195N5O55","Ganglioside GQ1c (d18:0/23:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11941",{"$nulls":4},"SYWOETIEUCTYNV-UOYKXGMQSA-N","CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-1.78,-4.92,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},80,0,0,0.014,2490.26,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-12.34,"d":"-12.340"},{"v":-15.75,"d":"-15.750"},-15.895,0]
[41563,2499.45248,"C120H220N4O45P2","L-Ara4N-modified KDO2-Lipid A",null,4,null,null,"Metacyc",{"$nulls":5},"L-ARA4N-MODIFIED-KDO2-LIPID-A",{"$nulls":3},"RYVJLJVPSMBXLB-SWFLZAEGSA-L","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(=O)OC3OCC(N)C(O)C3O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(O)C(O2)C(O)CO)C(O)=O)C1OP(O)(=O)OC1OCC(N)C(O)C1O",10.84,11.42,{"v":0.7975647071145865,"d":"0.80"},{"v":4.000992342360681,"d":"4.00"},102,0,2,0.009,2499.45,22,39,null,9.1,{"v":8.5,"d":"8.50"},{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},null,null,{"v":1.1,"d":"1.10"},{"v":1.6,"d":"1.60"},{"v":2.2,"d":"2.20"},{"v":2.8,"d":"2.80"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},null,null,{"v":7.12,"d":"7.120"},{"v":4.92,"d":"4.920"},{"v":5.75,"d":"5.750"},0,{"$nulls":11},"Ecocyc"]
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[41566,2502.26148,"C113H195N5O55","Ganglioside GQ1c (d18:1/24:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11957",{"$nulls":4},"YWYYKNFHNZAISF-FUWJUTIGSA-N","CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-1.54,-4.68,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},80,0,0,0.014,2502.26,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-12.1,"d":"-12.100"},{"v":-15.51,"d":"-15.510"},-15.656,0]
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[41568,2516.2771,"C114H197N5O55","Ganglioside GQ1c (d18:1/25:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11959",{"$nulls":4},"IIPPHUMDVWEWJA-DRYWNAFGSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-1.1,-4.24,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},81,0,0,0.014,2516.28,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-11.66,"d":"-11.660"},{"v":-15.07,"d":"-15.070"},-15.212,0]
[41569,2518.29297,"C114H199N5O55","Ganglioside GQ1c (d18:0/25:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11944",{"$nulls":4},"LVJYFZMFHUACMV-ZKFMYSRJSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-0.89,-4.03,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},82,0,0,0.014,2518.29,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-11.45,"d":"-11.450"},{"v":-14.86,"d":"-14.860"},-15.006,0]
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[41572,2530.29297,"C115H199N5O55","Ganglioside GQ1c (d18:1/26:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11960",{"$nulls":4},"MRMOLQSJSJISNF-WIHPQNJESA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC",-0.65,-3.8,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},82,0,0,0.013,2530.29,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-11.22,"d":"-11.220"},{"v":-14.62,"d":"-14.620"},-14.767,0]
[41573,2532.30859,"C115H201N5O55","Ganglioside GQ1c (d18:0/26:0)",{"$nulls":3},"Lipids: Gangliosides","HMDB",{"$nulls":4},"HMDB11945",{"$nulls":4},"RKMKIQQJJBVECI-WAHZSMFXSA-N","CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC",-0.45,-3.59,{"v":4.995262314968184e-13,"d":"0.00"},{"v":4.001925263506734,"d":"4.00"},83,0,0,0.013,2532.31,34,55,null,-3.7,{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,null,{"v":2.2,"d":"2.20"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":11.9,"d":"11.90"},{"v":12.3,"d":"12.30"},{"v":12.8,"d":"12.80"},{"v":13.9,"d":"13.90"},{"v":-11.01,"d":"-11.010"},{"v":-14.42,"d":"-14.420"},-14.561,0]
[41574,2552.03506,"C119H154N21O40Cl","Ramoplanin A2",{"$nulls":4},"KEGG",null,null,"C12008",{"$nulls":3},"81988-88-7",null,null,"KGZHFKDNSAEOJX-WIFQYKSHSA-N",{"$nulls":30},0]
[41575,2623.47842,"C124H228N2O51P2","heptosyl2-KDO2-lipid A",null,4,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-930",{"$nulls":3},"MVLFKXQHQYOOOH-JMRRDJIDSA-I","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(O)C(OC4OC(C(O)CO)C(O)C(O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",9.98,10.25,{"v":1.3990524629936687E-13,"d":"0.00"},{"v":5.036272634130369,"d":"5.04"},106,0,2,{"v":0.01,"d":"0.010"},2623.48,27,45,null,-4,{"v":-4.7,"d":"-4.70"},{"v":-4.7,"d":"-4.70"},{"$nulls":3},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.7,"d":"2.70"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":10.4,"d":"10.40"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":7.67,"d":"7.670"},{"v":4.4,"d":"4.400"},2.522,0,{"$nulls":11},"Ecocyc"]
[41576,2647.43628,"C132H220N2O47P2","(Mannosyl)6-(N-acetylglucosaminyl)2-diphosphodolichol",{"$nulls":4},"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12122","CPD-5165",{"$nulls":3},"IOYSGTVJJKIUCN-MGGUUVKLSA-N",{"$nulls":30},0,{"$nulls":3},"Trypanocyc","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc"]
[41577,2681.24446,"C123H202N2O57P2","(O16 antigen)x2 undecaprenyl diphosphate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2268",{"$nulls":4},"CC1OC(OC2C(O)C(COC3OC(CO)C(O)C(O)C3O)OC(OC3C(OCC4OC(OC5C(O)C(C)OC(OC6C(O)C(COC7OC(CO)C(O)C(O)C7O)OC(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C6NC(C)=O)C5OC(C)=O)C(O)C(O)C4O)OC(C(O)CO)C3O)C2NC(C)=O)C(OC(C)=O)C(OC2OC(COC3OC(C(O)CO)C(O)C3O)C(O)C(O)C2O)C1O",-3.59,-0.88,{"v":7.030963962144516e-13,"d":"0.00"},{"v":2.0039167098002477,"d":"2.00"},71,0,2,0.011,2681.24,29,52,null,-3.7,{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":11.7,"d":"11.70"},{"v":12,"d":"12.00"},{"v":12.3,"d":"12.30"},{"v":12.6,"d":"12.60"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":-3.11,"d":"-3.110"},{"v":-3.43,"d":"-3.430"},-3.433,0]
[41578,2701.4291,"C124H227N2O54P3","phospho-heptosyl-heptosyl-kdo2-lipidA",null,4,null,null,"Metacyc",{"$nulls":5},"CPD0-2240",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(O)C(OC4OC(C(O)CO)C(OP(O)(O)=O)C(O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",10.58,7.94,{"v":0,"d":"0.00"},{"v":7.99553101633367,"d":"8.00"},108,0,3,{"v":0.01,"d":"0.010"},2701.43,27,47,{"$nulls":7},{"v":0.4,"d":"0.40"},{"v":0.9,"d":"0.90"},{"v":1.4,"d":"1.40"},{"v":2.4,"d":"2.40"},{"v":3.1,"d":"3.10"},{"v":5.5,"d":"5.50"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":3.18,"d":"3.180"},{"v":-2.2,"d":"-2.200"},-4.952,0]
[41579,2728.12333,"C111H173N21O58","three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala) & tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2288",{"$nulls":4},"CC(NC(=O)C1CCCC(NC(=O)C(C)NC(=O)C2CCCC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC3C(NC(C)=O)C(OC(CO)C3OC3OC(CO)C(O)C(O)C3NC(C)=O)OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC=C(NC(C)=O)C6OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)N1)C(NC(C)=O)C5O)C(NC(C)=O)C4OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)N2)C(NC(C)=O)C3O)C(O)=O)C(O)=O)C(O)=O",-25.03,-23.56,{"v":0.7597469266479578,"d":"0.76"},{"v":6.999921651920653,"d":"7.00"},33,0,0,0.014,2728.12,38,59,null,9.5,{"$nulls":5},{"v":1.8,"d":"1.80"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":3.7,"d":"3.70"},{"v":4,"d":"4.00"},{"v":4.3,"d":"4.30"},{"v":4.6,"d":"4.60"},null,{"v":-32.55,"d":"-32.550"},{"v":-41.93,"d":"-41.930"},-43.706,0]
[41580,2746.1339,"C111H175N21O59","three disacharide linked murein units (tetrapeptide crosslinked tetrapeptide (A2pm->D-ala), one uncrosslinked tetrapaptide) (middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2266",{"$nulls":4},"CC(NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC4OC5C(CO)OC(OC6C(CO)OC=C(NC(C)=O)C6OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCCC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC3C4NC(C)=O)C(O)=O)C(=O)NC(C)C(O)=O)C(NC(C)=O)C5O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O",-22.47,-21.46,{"v":0,"d":"0.00"},{"v":7.999873680045026,"d":"8.00"},52,0,0,0.014,2746.13,39,61,{"$nulls":7},{"v":2.9,"d":"2.90"},{"v":3.3,"d":"3.30"},{"v":3.5,"d":"3.50"},{"v":3.8,"d":"3.80"},{"v":4,"d":"4.00"},{"v":4.2,"d":"4.20"},{"v":4.4,"d":"4.40"},{"v":4.8,"d":"4.80"},{"v":-33.37,"d":"-33.370"},{"v":-46,"d":"-46.000"},-48.282,0]
[41581,2748.29923,"C127H203N9O52P2","(enterobacterial common antigen)x3 undecaprenyl-diphosphate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2139",{"$nulls":4},"CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)COP(O)(=O)OP(O)(=O)OC1OC(CO)C(OC2OC(C(OC3OC(C)C(NC(C)=O)C(OC4OC(CO)C(OC5OC(C(OC6OC(C)C(NC(C)=O)C(OC7OC(CO)C(OC8OC(C(OC9OC(C)C(NC(C)=O)C(O)C9O)C(O)C8NC(C)=O)C(O)=O)C(O)C7NC(C)=O)C6O)C(O)C5NC(C)=O)C(O)=O)C(O)C4NC(C)=O)C3O)C(O)C2NC(C)=O)C(O)=O)C(O)C1NC(C)=O",-1.56,-1.1,{"v":0,"d":"0.00"},{"v":4.999987084435958,"d":"5.00"},68,0,2,{"v":0.01,"d":"0.010"},2748.3,27,49,{"$nulls":7},{"v":1.7,"d":"1.70"},{"v":2.7,"d":"2.70"},{"v":3.1,"d":"3.10"},{"v":3.5,"d":"3.50"},{"v":3.9,"d":"3.90"},{"v":19,"d":"19.00"},{"v":19.4,"d":"19.40"},{"v":19.9,"d":"19.90"},{"v":-8.57,"d":"-8.570"},{"v":-12.77,"d":"-12.770"},{"v":-13.13,"d":"-13.130"},0]
[41582,2785.53125,"C130H238N2O56P2","glucosyl-heptosyl2-KDO2-lipid A",null,4,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-932",{"$nulls":3},"HDKHSFRFZFJRSI-MVTQOQRPSA-I","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(O)C(OC4OC(C(O)CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",7.86,8.48,{"v":1.3990524629936687E-13,"d":"0.00"},{"v":5.036272634130369,"d":"5.04"},109,0,2,0.011,2785.53,30,50,null,-4,{"v":-4.7,"d":"-4.70"},{"v":-4.7,"d":"-4.70"},{"$nulls":3},{"v":0.6,"d":"0.60"},{"v":1.3,"d":"1.30"},{"v":2.7,"d":"2.70"},{"v":5.7,"d":"5.70"},{"v":6.4,"d":"6.40"},{"v":10.4,"d":"10.40"},{"v":12.1,"d":"12.10"},{"v":12.7,"d":"12.70"},{"v":5.9,"d":"5.900"},{"v":2.63,"d":"2.630"},0.751,0,{"$nulls":11},"Ecocyc"]
[41583,2799.16045,"C114H178N22O59","three disacharide linked murein units (pentapeptide crosslinked tetrapeptide (A2pm->D-ala) tetrapeptide corsslinked tetrapeptide (A2pm->D-ala)) (middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2296",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C1CCCC(NC(=O)C(C)NC(=O)C2CCCC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC3C(NC(C)=O)C(OC(CO)C3OC3OC(CO)C(O)C(O)C3NC(C)=O)OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC=C(NC(C)=O)C6OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)N1)C(NC(C)=O)C5O)C(NC(C)=O)C4OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)N2)C(NC(C)=O)C3O)C(O)=O)C(O)=O)C(O)=O",-25.57,-24.11,{"v":0.7597469266479578,"d":"0.76"},{"v":6.999925755464964,"d":"7.00"},35,0,0,0.014,2799.16,39,60,null,9.5,{"$nulls":5},{"v":1.8,"d":"1.80"},{"v":3,"d":"3.00"},{"v":3.4,"d":"3.40"},{"v":3.7,"d":"3.70"},{"v":4,"d":"4.00"},{"v":4.2,"d":"4.20"},{"v":4.6,"d":"4.60"},null,{"v":-33.12,"d":"-33.120"},{"v":-42.48,"d":"-42.480"},-44.243,0]
[41584,2809.48901,"C138H230N2O52P2","(Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol",null,4,null,null,"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12123","CPD-5166",{"$nulls":3},"VNYRSEASZNQGSH-UDMAQEQJSA-N","CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)CCOP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O",1.25,-0.92,{"v":6.990524629936669e-13,"d":"0.00"},{"v":2.003520586245748,"d":"2.00"},67,0,2,0.012,2497.21,30,49,null,-3.7,{"v":-3.7,"d":"-3.70"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},{"v":-4,"d":"-4.00"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":11.7,"d":"11.70"},{"v":12.1,"d":"12.10"},{"v":12.4,"d":"12.40"},{"v":12.7,"d":"12.70"},{"v":13,"d":"13.00"},{"v":13.4,"d":"13.40"},{"v":-3.17,"d":"-3.170"},{"v":-3.49,"d":"-3.490"},-3.499,0,{"$nulls":3},"Trypanocyc","Pbcyc","PfApicyc","Leishcyc",null,"Humancyc"]
[41585,2812.68361,"C182H354O17","trehalose-cis-methoxy-di-mycolate",null,4,null,null,"Metacyc",{"$nulls":5},"CPD1G-852",{"$nulls":3},"RZQKBZRYWGQSEN-BNGQEBJNSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O",56.03,64.13,{"v":3.219754341383801e-12,"d":"0.00"},{"v":1.7974845578590036E-3,"d":"0.00"},166,0,0,0.003,2812.68,8,15,null,-2.9,{"v":-2.9,"d":"-2.90"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":64.13,"d":"64.130"},{"v":64.13,"d":"64.130"},64.131,0]
[41586,2836.68361,"C184H354O17","trehalose-cis-keto-di-mycolate",null,4,null,null,"Metacyc",{"$nulls":5},"CPD1G-854",{"$nulls":3},"JMEGKOQDFJPDPC-WRBGCHAJSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O",57.79,65.39,{"v":3.219754341383801e-12,"d":"0.00"},{"v":1.7974845578590036E-3,"d":"0.00"},168,0,0,0.003,2836.68,8,15,null,-2.9,{"v":-2.9,"d":"-2.90"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":65.39,"d":"65.390"},{"v":65.39,"d":"65.390"},65.394,0]
[41587,2840.71491,"C184H358O17","trehalose-trans-methoxy-di-mycolate",null,4,null,null,"Metacyc",{"$nulls":5},"CPD1G-853",{"$nulls":3},"ZYSAHCDSMVTKLN-OJVQPHEVSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCC3CC3C(C)CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O",56.69,64.71,{"v":3.219754341383801e-12,"d":"0.00"},{"v":1.7974845578590036E-3,"d":"0.00"},166,0,0,0.003,2840.71,8,15,null,-2.9,{"v":-2.9,"d":"-2.90"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":64.71,"d":"64.710"},{"v":64.71,"d":"64.710"},64.705,0]
[41588,2843.40643,"C130H212N16O49P2","a peptidoglycan dimer (mycobacteria)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12260",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(O)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O)C(O)=O",-1.64,-2.25,{"v":0,"d":"0.00"},{"v":7.999926935240949,"d":"8.00"},90,0,2,0.011,2843.41,31,48,{"$nulls":7},{"v":1.7,"d":"1.70"},{"v":2.8,"d":"2.80"},{"v":3.1,"d":"3.10"},{"v":3.4,"d":"3.40"},{"v":3.7,"d":"3.70"},{"v":3.9,"d":"3.90"},{"v":4.2,"d":"4.20"},{"v":4.6,"d":"4.60"},{"v":-13.83,"d":"-13.830"},{"v":-23.29,"d":"-23.290"},-24.721,0]
[41589,2844.75418,"C131H229N39O31","Melitten",{"$nulls":4},"KEGG",null,null,"C11198",{"$nulls":3},"20449-79-0",null,null,"VDXZNPDIRNWWCW-UHFFFAOYSA-N",{"$nulls":30},0,null,"Melittin"]
[41590,2864.71491,"C186H358O17","trehalose-trans-keto-di-mycolate",null,4,null,null,"Metacyc",{"$nulls":5},"CPD1G-855",{"$nulls":3},"AGNTXTQVQGWABR-CVAONIELSA-N","CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCC3CC3C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O",58.45,65.97,{"v":3.219754341383801e-12,"d":"0.00"},{"v":1.7974845578590036E-3,"d":"0.00"},168,0,0,0.003,2864.71,8,15,null,-2.9,{"v":-2.9,"d":"-2.90"},{"v":-3.6,"d":"-3.60"},{"v":-3.6,"d":"-3.60"},{"v":-3.7,"d":"-3.70"},null,{"v":11.9,"d":"11.90"},{"v":12.4,"d":"12.40"},{"v":13,"d":"13.00"},{"v":13.5,"d":"13.50"},{"v":14.2,"d":"14.20"},{"v":14.6,"d":"14.60"},{"v":14.9,"d":"14.90"},{"v":15.3,"d":"15.30"},{"v":65.97,"d":"65.970"},{"v":65.97,"d":"65.970"},65.968,0]
[41591,2865.49758,"C130H239N2O59P3","glucosyl-heptosyl2-KDO2-lipid A-phosphate",null,4,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-933",{"$nulls":3},"ATJQATNWENUQDP-STDFDQCESA-G","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",7.52,6.09,{"v":1.995262314968843e-14,"d":"0.00"},{"v":7.0160112234832175,"d":"7.02"},111,0,3,0.011,2865.5,31,52,null,-4.7,{"$nulls":5},{"v":0.3,"d":"0.30"},{"v":0.8,"d":"0.80"},{"v":1.4,"d":"1.40"},{"v":2.8,"d":"2.80"},{"v":5.4,"d":"5.40"},{"v":5.9,"d":"5.90"},{"v":6.4,"d":"6.40"},{"v":10.7,"d":"10.70"},{"v":3.17,"d":"3.170"},{"v":-1.53,"d":"-1.530"},-4.073,0,{"$nulls":11},"Ecocyc"]
[41592,2893.49249,"C131H239N2O60P3","heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA",null,4,null,null,"Metacyc",{"$nulls":5},"CPD0-2238",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",7.79,5.54,{"v":0,"d":"0.00"},{"v":7.99553101633367,"d":"8.00"},112,0,3,0.011,2893.49,31,53,{"$nulls":7},{"v":0.4,"d":"0.40"},{"v":0.9,"d":"0.90"},{"v":1.4,"d":"1.40"},{"v":2.4,"d":"2.40"},{"v":3.1,"d":"3.10"},{"v":5.5,"d":"5.50"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":0.78,"d":"0.780"},{"v":-4.6,"d":"-4.600"},-7.353,0]
[41593,2907.53297,"C135H224N20O45P2","a peptidoglycan dimer (tetrapeptide)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12308",{"$nulls":4},"CC(NC(=O)C(CCCCNC(=O)CC(N)C(N)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CC(N)C(N)=O)C(=O)NC(C)C(O)=O)C(N)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",-12.85,-9.81,{"v":0.060159456289213736,"d":"0.06"},{"v":4.000146198925178,"d":"4.00"},95,0,2,0.011,2907.53,31,44,null,7.7,{"v":7.1,"d":"7.10"},{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},null,null,{"v":1.7,"d":"1.70"},{"v":2.9,"d":"2.90"},{"v":3.4,"d":"3.40"},{"v":3.9,"d":"3.90"},{"v":12.9,"d":"12.90"},{"v":13.5,"d":"13.50"},null,null,{"v":-13.14,"d":"-13.140"},{"v":-13.12,"d":"-13.120"},-12.895,0]
[41594,2911.46903,"C135H220N16O49P2","a peptidoglycan dimer (meso-diaminopimelate containing)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12231",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(O)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O)C(O)=O",-0.16,-0.59,{"v":0,"d":"0.00"},{"v":7.999926935240949,"d":"8.00"},93,0,2,0.011,2911.47,31,48,{"$nulls":7},{"v":1.7,"d":"1.70"},{"v":2.8,"d":"2.80"},{"v":3.1,"d":"3.10"},{"v":3.4,"d":"3.40"},{"v":3.7,"d":"3.70"},{"v":3.9,"d":"3.90"},{"v":4.2,"d":"4.20"},{"v":4.6,"d":"4.60"},{"v":-12.17,"d":"-12.170"},{"v":-21.63,"d":"-21.630"},-23.061,0]
[41595,2931.58065,"C136H210N40O31S","Cosyntropin",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C06926",{"$nulls":3},"16960-16-0",3901,null,"ZOEFCCMDUURGSE-CQVUSSRSSA-N",{"$nulls":30},0]
[41596,2971.54175,"C144H240N2O57P2","(Mannosyl)8-(N-acetylglucosaminyl)2-diphosphodolichol",{"$nulls":4},"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12124","CPD-5167",{"$nulls":3},"YRUUGXZUKTWFST-JNAUNXQKSA-N",{"$nulls":30},0,{"$nulls":3},"Trypanocyc","Pbcyc","PfApicyc",null,null,"Humancyc"]
[41597,2973.45882,"C131H240N2O63P4","phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA",null,4,null,null,"Metacyc",{"$nulls":5},"CPD0-2239",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",7.45,4.83,{"v":0,"d":"0.00"},{"v":7.994117923274776,"d":"7.99"},114,0,4,0.011,2973.46,32,55,{"$nulls":7},{"v":0.2,"d":"0.20"},{"v":0.7,"d":"0.70"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.7,"d":"5.70"},{"v":6.1,"d":"6.10"},{"v":6.6,"d":"6.60"},{"v":3.43,"d":"3.430"},{"v":-1.79,"d":"-1.790"},-5.132,0]
[41598,2977.2558,"C120H192N24O63","three linked disacharide pentapeptide murein units (uncrosslinked, middle of chain)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2213",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCC(N)C(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC=C(NC(C)=O)C5OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(NC(C)=O)C4O)C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(O)=O)C(=O)NC(CCCC(N)C(O)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(O)=O",-24.08,-23.12,{"v":0,"d":"0.00"},{"v":7.999880293997301,"d":"8.00"},85,0,0,0.014,2977.26,43,66,{"$nulls":7},{"v":2.9,"d":"2.90"},{"v":3.3,"d":"3.30"},{"v":3.5,"d":"3.50"},{"v":3.7,"d":"3.70"},{"v":3.9,"d":"3.90"},{"v":4.1,"d":"4.10"},{"v":4.4,"d":"4.40"},{"v":4.8,"d":"4.80"},{"v":-35.12,"d":"-35.120"},{"v":-47.72,"d":"-47.720"},-49.938,0]
[41599,3049.6072,"C141H234N22O47P2","a peptidoglycan dimer (E. faeciums)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12310",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CC(N)C(N)=O)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CC(N)C(N)=O)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(N)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",-14.01,-11.06,{"v":0.060159456289213736,"d":"0.06"},{"v":4.00014851260324,"d":"4.00"},99,0,2,0.011,3049.61,33,46,null,7.7,{"v":7.1,"d":"7.10"},{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},null,null,{"v":1.7,"d":"1.70"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":3.8,"d":"3.80"},{"v":12.9,"d":"12.90"},{"v":13.5,"d":"13.50"},null,null,{"v":-14.52,"d":"-14.520"},{"v":-14.28,"d":"-14.280"},-13.971,0]
[41600,3057.56097,"C137H251N2O65P3","glucosyl-heptosyl3-KDO2-lipid A-phosphate",null,4,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-934",{"$nulls":3},"KCQQTPCASKCDHZ-QGOARYOYSA-G","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",4.73,3.69,{"v":1.995262314968843e-14,"d":"0.00"},{"v":7.0160112234832175,"d":"7.02"},115,0,3,0.011,3057.56,35,58,null,-4.7,{"$nulls":5},{"v":0.3,"d":"0.30"},{"v":0.8,"d":"0.80"},{"v":1.4,"d":"1.40"},{"v":2.8,"d":"2.80"},{"v":5.4,"d":"5.40"},{"v":5.9,"d":"5.90"},{"v":6.4,"d":"6.40"},{"v":10.7,"d":"10.70"},{"v":0.77,"d":"0.770"},{"v":-3.93,"d":"-3.930"},-6.475,0,{"$nulls":11},"Ecocyc"]
[41601,3133.59473,"C150H250N2O62P2","(Mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol",{"$nulls":4},"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12125","CPD-5168",{"$nulls":3},"JECWIAQBRVYUQC-IJJLAIKNSA-N","CCC(C)=CCCC(C)CCOP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O",-17.67,-19.84,{"v":6.772038550350408E-13,"d":"0.00"},{"v":2.004431013296805,"d":"2.00"},45,0,2,0.016,2194.73,36,59,null,-3.7,{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-3.9,"d":"-3.90"},{"v":-4,"d":"-4.00"},null,{"v":1.7,"d":"1.70"},{"v":3.2,"d":"3.20"},{"v":11.6,"d":"11.60"},{"v":12,"d":"12.00"},{"v":12.3,"d":"12.30"},{"v":12.6,"d":"12.60"},{"v":12.9,"d":"12.90"},{"v":13.3,"d":"13.30"},{"v":-22.09,"d":"-22.090"},{"v":-22.42,"d":"-22.420"},-22.423,0,{"$nulls":4},"Pbcyc","PfApicyc",null,null,"Humancyc"]
[41602,3137.5273,"C137H252N2O68P4","glucosyl-heptosyl3-KDO2-lipid A-bisphosphate",null,4,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-935",{"$nulls":3},"KVWQNVQKBUIDJM-PTTXZDEDSA-E","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",4.4,2.14,{"v":0,"d":"0.00"},{"v":7.995292230006299,"d":"8.00"},117,0,4,0.011,3137.53,36,60,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":0.73,"d":"0.730"},{"v":-4.62,"d":"-4.620"},-7.774,0,{"$nulls":11},"Ecocyc"]
[41603,3193.51713,"C139H252N2O70P4","kdo-phospho-heptosyl-phospho-heptosyl-heptosyl-kdo2-lipidA",null,4,null,null,"Metacyc",{"$nulls":5},"CPD0-2257",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",5.95,3.35,{"v":0,"d":"0.00"},{"v":7.994117923274776,"d":"7.99"},119,0,4,0.011,3193.52,36,62,{"$nulls":7},{"v":0.2,"d":"0.20"},{"v":0.7,"d":"0.70"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.7,"d":"5.70"},{"v":6.1,"d":"6.10"},{"v":6.6,"d":"6.60"},{"v":1.95,"d":"1.950"},{"v":-3.28,"d":"-3.280"},-6.616,0]
[41604,3295.64746,"C156H260N2O67P2","Glucosyl-(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol",{"$nulls":4},"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12232","CPD-5169",{"$nulls":3},"MLMXJWWXMCLAMG-FTSRHZIGSA-N",{"$nulls":30},0,{"$nulls":3},"Trypanocyc","Pbcyc","PfApicyc",null,null,"Humancyc"]
[41605,3299.58012,"C143H262N2O73P4","galactosyl-glucosyl-heptosyl3-KDO2-lipid A-bisphosphate",null,4,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-936",{"$nulls":3},"UGEYOASCEBOEQO-OZMVRWPHSA-E","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",2.28,0.37,{"v":0,"d":"0.00"},{"v":7.995292230006299,"d":"8.00"},120,0,4,0.012,3299.58,39,65,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":-1.04,"d":"-1.040"},{"v":-6.39,"d":"-6.390"},-9.544,0,{"$nulls":11},"Ecocyc"]
[41606,3339.57503,"C145H262N2O74P4","inner core oligosaccharide lipid A (E coli)",null,4,null,null,"Metacyc",{"$nulls":5},"CPD0-2295",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(OC4OC(C)C(O)C(O)C4O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",4.92,2.62,{"v":0,"d":"0.00"},{"v":7.994117923274776,"d":"7.99"},121,0,4,0.011,3339.58,38,66,{"$nulls":7},{"v":0.2,"d":"0.20"},{"v":0.7,"d":"0.70"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.7,"d":"5.70"},{"v":6.1,"d":"6.10"},{"v":6.6,"d":"6.60"},{"v":1.22,"d":"1.220"},{"v":-4,"d":"-4.000"},{"v":-7.34,"d":"-7.340"},0]
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[41608,3355.5217,"C151H240N12O67P2","(enterobacterial common antigen)x4 undecaprenyl-diphosphate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-2138",{"$nulls":4},"CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)COP(O)(=O)OP(O)(=O)OC1OC(CO)C(OC2OC(C(OC3OC(C)C(NC(C)=O)C(OC4OC(CO)C(OC5OC(C(OC6OC(C)C(NC(C)=O)C(OC7OC(CO)C(OC8OC(C(OC9OC(C)C(NC(C)=O)C(OC%10OC(CO)C(OC%11OC(C(OC%12OC(C)C(NC(C)=O)C(O)C%12O)C(O)C%11NC(C)=O)C(O)=O)C(O)C%10NC(C)=O)C9O)C(O)C8NC(C)=O)C(O)=O)C(O)C7NC(C)=O)C6O)C(O)C5NC(C)=O)C(O)=O)C(O)C4NC(C)=O)C3O)C(O)C2NC(C)=O)C(O)=O)C(O)C1NC(C)=O",-7.08,-6.29,{"v":0,"d":"0.00"},{"v":5.999982575660461,"d":"6.00"},79,0,2,{"v":0.01,"d":"0.010"},3355.52,35,64,{"$nulls":7},{"v":1.7,"d":"1.70"},{"v":2.6,"d":"2.60"},{"v":3,"d":"3.00"},{"v":3.3,"d":"3.30"},{"v":3.6,"d":"3.60"},{"v":4,"d":"4.00"},{"v":19.1,"d":"19.10"},{"v":19.7,"d":"19.70"},{"v":-15.51,"d":"-15.510"},{"v":-21,"d":"-21.000"},-21.465,0]
[41609,3355.81871,"C149H246N44O42S","Sermorelin",{"$nulls":3},"Xenobiotics Drugs etc","KEGG",null,null,"C08192",{"$nulls":3},"86168-78-7",null,null,"WGWPRVFKDLAUQJ-UHFFFAOYSA-N",{"$nulls":30},0]
[41610,3391.73598,"C153H252N28O53P2","a peptidoglycan dimer (S. aureus)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12259",{"$nulls":4},"CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(NC(C)=O)C(OC2C(CO)OC(OC3C(CO)OC(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(NC(C)=O)C3OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(C)C(=O)NC(C)C(O)=O)C(N)=O)C(NC(C)=O)C2O)OC(CO)C1OC1OC(CO)C(O)C(O)C1NC(C)=O)C(N)=O)C(O)=O",-20.8,-18.22,{"v":0.1424691998103998,"d":"0.14"},{"v":4.00014851260324,"d":"4.00"},111,0,2,0.011,3391.74,39,52,null,8.1,{"v":7.5,"d":"7.50"},{"v":-3.5,"d":"-3.50"},{"v":-3.6,"d":"-3.60"},null,null,{"v":1.7,"d":"1.70"},{"v":2.8,"d":"2.80"},{"v":3.3,"d":"3.30"},{"v":3.8,"d":"3.80"},{"v":12.9,"d":"12.90"},{"v":13.5,"d":"13.50"},null,null,{"v":-22.46,"d":"-22.460"},{"v":-21.95,"d":"-21.950"},-21.091,0]
[41611,3429.71332,"C145H240N44O48S2","Calcitonin",{"$nulls":4},"KEGG",null,null,"C06865",{"$nulls":3},"9007-12-09",null,null,"BBBFJLBPOGFECG-UHFFFAOYSA-N",{"$nulls":30},0,null,"Cibacalcin",{"$nulls":6},"hsa","dme"]
[41612,3457.7002,"C162H270N2O72P2","(Glucosyl)2(mannosyl)9-(N-acetylglucosaminyl)2-diphosphodolichol",{"$nulls":4},"Metacyc_HMDB","dolichyl-diphosphooligosaccharide biosynthesis",{"$nulls":3},"HMDB12117","CPD-5170",{"$nulls":3},"AALOZWVGCDVETJ-XSNQQLSJSA-N",{"$nulls":30},0,{"$nulls":3},"Trypanocyc","Pbcyc","PfApicyc",null,null,"Humancyc"]
[41613,3461.63294,"C149H272N2O78P4","galactosyl-glucosyl2-heptosyl3-KDO2-lipid A-bisphosphate",null,4,null,null,"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-937",{"$nulls":3},"LAPWODNPRHFJAO-PBHKDITNSA-E","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",0.16,-1.4,{"v":0,"d":"0.00"},{"v":7.995292230006299,"d":"8.00"},123,0,4,0.012,3461.63,42,70,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":-2.81,"d":"-2.810"},{"v":-8.16,"d":"-8.160"},-11.315,0,{"$nulls":11},"Ecocyc"]
[41614,3501.62786,"C151H272N2O79P4","glucosyl-inner core oligosaccharide lipid A",null,4,null,null,"Metacyc",{"$nulls":5},"CPD0-2247",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(OC4OC(C)C(O)C(O)C4O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",2.8,0.77,{"v":0,"d":"0.00"},{"v":7.995292230006299,"d":"8.00"},124,0,4,0.012,3501.63,41,71,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":-0.64,"d":"-0.640"},{"v":-5.99,"d":"-5.990"},-9.145,0]
[41615,3623.68577,"C155H282N2O83P4","galactosyl-glucosyl3-heptosyl3-KDO2-lipid A-bisphosphate",{"$nulls":4},"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-938",{"$nulls":3},"NZUSHJLKDNVQEI-PHOGZBPFSA-E","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",-1.95,-3.17,{"v":0,"d":"0.00"},{"v":7.995292230006299,"d":"8.00"},126,0,4,0.012,3623.69,45,75,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":-4.58,"d":"-4.580"},{"v":-9.93,"d":"-9.930"},-13.086,0,{"$nulls":11},"Ecocyc"]
[41616,3663.68068,"C157H282N2O84P4","galactosyl-glucosyl-inner core oligosaccharide lipid A",null,4,null,null,"Metacyc",{"$nulls":5},"CPD0-2258",{"$nulls":4},"CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C(O)=O)C(OC4OC(C)C(O)C(O)C4O)C(O3)C(O)CO)C(O)=O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",0.68,-1,{"v":0,"d":"0.00"},{"v":7.995292230006299,"d":"8.00"},127,0,4,0.012,3663.68,44,76,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":-2.41,"d":"-2.410"},{"v":-7.76,"d":"-7.760"},-10.915,0]
[41617,3815.74915,"C162H294N2O89P4","Lipid A-core",{"$nulls":4},"Metacyc","superpathway of lipopolysaccharide biosynthesis __ Lipid A-core biosynthesis",{"$nulls":4},"CPD0-939",{"$nulls":3},"WGXIKJCOUPNGSG-UHNYCSQFSA-E","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(COC7OC(C(O)CO)C(O)C(O)C7O)C(O)C(O)C6O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",-4.74,-5.57,{"v":0,"d":"0.00"},{"v":7.995292230006299,"d":"8.00"},130,0,4,0.013,3815.75,49,81,{"$nulls":7},{"v":0.1,"d":"0.10"},{"v":0.6,"d":"0.60"},{"v":1,"d":"1.00"},{"v":1.5,"d":"1.50"},{"v":5.2,"d":"5.20"},{"v":5.6,"d":"5.60"},{"v":6,"d":"6.00"},{"v":6.5,"d":"6.50"},{"v":-6.98,"d":"-6.980"},{"v":-12.34,"d":"-12.340"},-15.487,0,{"$nulls":11},"Ecocyc"]
[41618,3899.74679,"C162H299N2O92P5","lipid A-core 1-diphosphate",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD0-1151",{"$nulls":3},"HFRHLBATQRPVOL-UHNYCSQFSA-H","CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(O)(=O)OP(O)(O)=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(CC(OC3(CC(O)C(O)C(O3)C(O)CO)C(O)O)C(OC3OC(C(O)CO)C(OP(O)(O)O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP(O)(O)O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(COC7OC(C(O)CO)C(O)C(O)C7O)C(O)C(O)C6O)C5O)C4O)C3O)C(O2)C(O)CO)C(O)=O)C1OP(O)(O)=O",-6.11,-11.36,{"v":1.5886564694485517E-14,"d":"0.00"},{"v":6.215117139807856,"d":"6.22"},132,0,3,0.013,3899.75,52,85,null,-5.1,{"v":-5.1,"d":"-5.10"},{"$nulls":4},{"v":0.7,"d":"0.70"},{"v":1.7,"d":"1.70"},{"v":2.6,"d":"2.60"},{"v":3.2,"d":"3.20"},{"v":5.8,"d":"5.80"},{"v":7.4,"d":"7.40"},{"v":9.5,"d":"9.50"},{"v":16.5,"d":"16.50"},{"v":-15.57,"d":"-15.570"},{"v":-18.36,"d":"-18.360"},-20.443,0,{"$nulls":11},"Ecocyc"]
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[41620,4536.71,"C198H320N28O87P2","a peptidoglycan with L,D cross-links  (mycobacteria)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-11999",{"$nulls":34},0]
[41621,4536.71,"C198H320N28O87P2","a peptidoglycan with D,D cross-links  (mycobacteria)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12000",{"$nulls":34},0]
[41622,4604.828,"C203H328N28O87P2","a peptidoglycan with D,D cross-links (meso-diaminopimelate containing)",{"$nulls":4},"Metacyc",{"$nulls":5},"CPD-12261",{"$nulls":34},0]
[41623,5224.16846,"C211H376N8O126P6","LPS-o-antigen",{"$nulls":4},"HMDB",null,null,"C00338",null,"HMDB13470","CPD0-2294",null,16412,null,null,"CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](OP(O)(=O)OCCN)[C@H](O)[C@H](O4)[C@@H](O)CO)C(O)=O)[C@H](O)[C@H](O3)[C@@H](O)CO)C(O)=O)[C@H](OC3O[C@H]([C@@H](O)CO)[C@@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](OC4O[C@H]([C@@H](O)COC5O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](OC5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6OC6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(C)=O)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO[C@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H](O)[C@H]9O)[C@H]8NC(C)=O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O",-8.18,-17.58,{"v":0,"d":"0.00"},{"v":7.9956266609984485,"d":"8.00"},163,0,6,{"v":0.013,"d":"0.0130"},5227.06,68,116,{"$nulls":7},0.4,0.88,1.31,1.82,2.36,5.46,5.97,6.5,-20.382,-24.229,-26.903,0,null,"Lipopolysaccharide_LPS",{"$nulls":6},"hsa","dme"]

{"sheet":"GCstds","index":10,"n_rows":59,"n_cols":121,"rows_kept":59,"hidden":true,"merged":[[0,10,0,19],[0,110,0,119]]}
["ID","Metabolite","Std Retention time (RT)","Database RT","Std amount (nmol)","Std Peak Intensity","Response Factor","Derivative","MW","Quant ion","Qual ions",{"$nulls":98},"Quant ion intensity","Qual ion intensity (relative to quant = 100)"]
["Pyruvate","Pyruvate",null,6.55,10,null,{"$f":"IFERROR(F2/E2,\"\")","v":0},"O,O",232,217,131,189,{"$nulls":97},100,24,8]
["Alanine","L-alanine",null,6.73,10,null,{"$f":"IFERROR(F3/E3,\"\")","v":0},"N,O",233,116,190,100,218,86,59,{"$nulls":94},100,7,4,3,2,8]
["Glycine","glycine",null,9.07,10,null,0,"N,O",219,102,204,176,59,{"$nulls":96},100,10,9,11]
["Oxalic acid","oxalate",null,7.046,5,null,0,"O,O",234,190,133,219,66,52,{"$nulls":95},100,92,68,138,196]
["Valine","l-valine",null,8.02,10,null,0,"N,O",261,144,218,100,246,{"$nulls":96},100,22,6,2]
["Leucine","l-leucine",null,8.65,10,null,0,"N,O",275,158,232,218,100,102,260,{"$nulls":94},100,6,4,5,5,2]
["orthophosphate","orthophosphate",null,8.67,null,null,"","3O",314,299,314,211,133,283,207,{"$nulls":94},100,19,9,10,5,5]
["Isoleucine","L-isoleucine",null,8.89,10,null,0,"N,O",275,158,218,232,260,100,{"$nulls":95},100,22,6,2,6]
["Proline","l-Proline",null,8.96,10,null,0,"N,O",259,142,216,100,244,{"$nulls":96},100,7,2,1]
["Succinic acid","succinate",null,9.12,5,null,0,"2O",262,247,129,55,172,{"$nulls":96},100,66,76,25]
["nor-Leucine","l-norleucine",null,9.17,10,null,0,"N,O",275,158,232,218,100,260,{"$nulls":95},100,5,4,4,2]
["Fumaric acid","fumarate",null,9.51,5,null,0,"2O",260,245,143,83,133,115,{"$nulls":95},100,13,13,7,5]
["Serine","l-serine",null,9.63,10,null,0,"N,2O",321,204,218,100,278,306,188,133,116,{"$nulls":92},100,60,17,8,5,8,8,5]
["Threonine","l-threonine",null,9.9,10,null,0,"N,O,O",335,218,117,291,101,320,203,{"$nulls":94},100,67,39,30,7,10]
["Erythrose","D-erythrose",null,10.59,10,null,0,"3O, OMO",365,205,117,133,161,103,{"$nulls":95},100,73,23,27,23]
["Malic acid","(S)-malate",null,10.96,5,null,0,"3O",350,233,245,133,335,189,307,265,175,101,{"$nulls":91},100,56,61,23,38,13,13,28,31]
["Aspartic acid","L-aspartate",null,11.29,10,null,0,"N,2O",349,232,218,100,306,202,188,117,{"$nulls":93},100,24,28,3,10,8,6]
["Methionine","l-methionine",null,11.29,10,null,0,"N,O",293,176,128,219,293,250,160,{"$nulls":94},100,41,16,11,8,3]
["5-oxoproline/Glutamine","L-Glutamine",null,11.34,10,null,0,"N,O",273,156,230,258,{"$nulls":97},100,13,13]
["γ-Aminobutyric acid (GABA)","4-aminobutanoate",null,11.41,5,null,0,"2N,O",319,174,304,59,86,100,216,133,{"$nulls":93},100,41,4,6,4,4,4]
["α-Ketoglutaric acid","2-Oxoglutarate",null,11.84,5,null,0,"2O,OMO",318,198,304,288,156,229,244,186,170,112,89,{"$nulls":90},100,46,48,68,24,15,40,22,22,63]
["Phosphoenolpyruvate ","phosphoenolpyruvate",null,12.08,4,null,0,"3O",384,369,211,299,217,{"$nulls":96},100,43,37,35]
["Glutamic  acid","L-Glutamate",null,12.27,10,null,0,"N,2O",362,246,128,348,156,230,363,218,320,258,204,100,{"$nulls":89},100,22,8,8,7,4,5,2,2,3,7]
["Phenylalanine","l-phenylalanine",null,12.36,10,null,0,"N,O",309,218,192,266,100,91,294,{"$nulls":94},100,74,8,15,15,3]
["Tartaric acid","(R,R)-Tartaric acid",null,12.41,5,null,0,"4O",438,292,219,423,189,305,333,277,175,133,321,263,{"$nulls":89},100,50,20,27,19,8,9,8,21,5,4]
["Xylose","D-xylose",null,12.59,1,null,0,"4O,OMO",467,103,217,307,189,277,160,{"$nulls":94},100,100,100,29,25,25]
["Arabinose","D-arabinose",null,12.65,1,null,0,"4O,OMO",467,103,217,307,189,277,160,{"$nulls":94},100,100,100,26,24,21]
["Asparagine","L-Asparagine",null,12.74,10,null,0,"2N,O",348,231,116,132,188,218,202,141,258,333,348,159,100,{"$nulls":88},100,131,62,45,24,17,19,9,9,8,10,30]
["Rhamnose","D-rhamnose",null,13.15,1,null,0,"4O,OMO",481,117,160,227,321,219,{"$nulls":95},100,87,60,25,24]
["β-glycerophosphate (glycerol 2-phosphate)","Glycerol 2-phosphate",null,13.23,5,null,0,"4O",460,243,299,211,445,389,129,315,{"$nulls":93},100,78,32,13,12,22,18]
["Putrescine","putrescine",null,13.37,5,null,0,"4N",376,174,214,361,200,{"$nulls":96},100,10,3,6]
["cis-aconitic acid","cis-aconitate",null,13.43,5,null,0,"3O",390,229,375,285,211,133,346,300,215,97,272,257,67,{"$nulls":88},100,79,37,35,29,12,9,23,13,8,8,26]
["Dihydroxyacetone phosphate (DHAP)","Glycerone phosphate",null,13.495,5,null,0,"3O,OMO",415,400,315,299,173,89,{"$nulls":95},100,136,104,38,34]
["α-glycerophosphate (glycerol 3-phosphate)","sn-Glycerol 3-phosphate",null,13.55,5,null,0,"4O",460,357,299,445,315,370,211,{"$nulls":94},100,88,21,22,19,15]
["3-phosphoglycerate (PGA)","3-Phospho-D-glycerate",null,13.95,5,null,0,"4O",474,357,299,387,227,315,459,211,{"$nulls":93},100,78,51,37,37,37,22]
["Isocitric acid","isocitrate",null,14.05,5,null,0,"4O",477,273,375,363,347,465,305,319,{"$nulls":93},100,19,21,20,10,9,7]
["Ornithine","l-ornithine",null,14.05,10,null,0,"3N,O",420,142,174,200,420,258,100,214,330,405,303,{"$nulls":90},100,60,12,29,9,7,11,5,4,6]
["3-phosphoglyceraldehyde (GAP)","DL-Glyceraldehyde 3-phosphate",null,14.13,10,null,0,"5O",460,103,299,343,173,129,211,75,{"$nulls":93},100,16,12,16,21,9,35]
["Fructose ","D-fructose",null,14.5,1,null,0,"5O,OMO",569,307,103,217,227,364,{"$nulls":95},100,100,100,26,15]
["Mannose","D-mannose",null,14.67,1,null,0,"5O,OMO",569,319,205,160,217,{"$nulls":96},100,100,63,46]
["Galactose","D-galactose",null,14.67,1,null,0,"5O,OMO",569,319,205,160,217,103,{"$nulls":95},100,100,49,65,31]
["Glucose","D-glucose",null,14.72,1,null,0,"5O,OMO",569,319,205,160,217,103,{"$nulls":95},100,100,68,49,29]
["Lysine","l-lysine",null,14.92,10,null,0,"3N,O",434,174,317,156,230,128,434,419,200,218,186,{"$nulls":90},100,70,37,25,26,6,2,9,9,4]
["Histidine","L-Histidine",null,14.93,10,null,0,"2N,O",371,154,254,218,356,371,238,226,100,{"$nulls":92},100,45,10,7,2,4,3,5]
["scyllo-inositol","scyllo-inositol",null,15.78,1,null,0,"6O",612,318,305,217,191,204,393,367,291,265,133,129,103,{"$nulls":88},100,75,64,36,34,7,3,6,6,11,10,6]
["myo-inositol","myo-inositol",null,16.29,1,null,0,"6O",606,305,217,318,191,265,204,{"$nulls":94},100,113,113,83,38,113,97]
["Ribose 5-phosphate","D-ribose 5-phosphate",null,16.4,1,null,0,"5O,OMO",619,315,217,299,357,459,403,{"$nulls":94},100,46,62,16,15,13]
["Ribulose 5-phosphate","D-ribulose 5-phosphate",null,16.49,1,null,0,"5O,OMO",617,357,299,387,315,217,207,{"$nulls":94},100,25,3,6,1,6]
["Tryptophan","L-tryptophan",null,17.17,20,null,0,"N,O",348,202,348,231,130,219,291,{"$nulls":94},100,1.4,2.8,4.2,2.1,2.5]
["Fructose 1-phosphate","D-fructose 1-phosphate",null,17.78,1,null,0,"6O,OMO",719,173,299,315,387,217,354,414,103,{"$nulls":92},41,53,44,100,31,9,9,53]
["Fructose 6-phosphate","D-fructose 6-phosphate",null,17.85,1,null,0,"6O,OMO",719,315,217,299,459,357,103,{"$nulls":94},100,68,43,9,18,20]
["Glucose 6-phosphate","D-glucose 6-phosphate",null,17.93,1,null,0,"6O,OMO",719,387,299,315,357,160,217,471,{"$nulls":93},100,60,37,40,47,23,3]
["myo-inositol 3-phosphate","1D-myo-Inositol 3-phosphate",null,18.61,1,null,0,"7O",764,318,315,299,387,217,191,433,{"$nulls":93},100,69,54,41,16,13,6]
["Sucrose ","sucrose",null,20.03,1,null,0,"8O",918,361,217,437,271,103,129,169,451,319,{"$nulls":91},100,90,38,30]
["Trehalose","alpha,alpha-Trehalose",null,20.65,1,null,0,"8O",918,361,191,217,204,271,103,129,169,243,331,319,{"$nulls":89},100,90,70,35]
[null,"6-phospho-D-gluconate",null,17.76,{"$nulls":5},357,299,387,315,217,471,{"$nulls":94},53,74,100,43,19,10]
[null,"D-gluconic acid",null,15.56,{"$nulls":5},333,292,319,305,205,217,423,435,359,{"$nulls":91},100,79,47,38,34,32,19,15,15]
[null,"tetradecanoic acid",null,14.23,{"$nulls":5},285,300,117,129,145,75,55,{"$nulls":93},100,3,113,57,30,92,27]

{"sheet":"RTcalculator","index":11,"n_rows":157,"n_cols":35,"rows_kept":157,"merged":[[7,14,7,16]]}
[{"$f":"\"Compound Name  (MW \" & O10 & \" to \" & Q10 & \")\"","v":"Compound Name  (MW 70 to 400)"},"standard RT","calculated RT","% error","logD (9)","neg (9)","pos (9)","ROTATABLE BONDS","Phosphates","HBD/MW","logk (exptl)","logk (calc)",null,"MLR Equation",{"$f":"$J$1","v":"HBD/MW"},{"$f":"$I$1","v":"Phosphates"},{"$f":"$H$1","v":"ROTATABLE BONDS"},{"$f":"$G$1","v":"pos (9)"},{"$f":"$F$1","v":"neg (9)"},{"$f":"$E$1","v":"logD (9)"},"constant",null,"Compound Name          (if not in RTcalculator)","standard RT",null,"Pathway","Group RT",null,"Map","Group RT",null,"Property",null,"limit","Group    RT"]
["Melatonin",4.4,{"v":5.858887663485907,"d":"5.86"},{"v":0.3315653780649788,"d":"33%"},{"v":1.148,"d":"1.1"},{"v":1.8360815781138914E-7,"d":"0.0"},1.2590839009549229E-10,4,0,0.009,{"v":-0.9808292530117261,"d":"-0.98"},{"v":-0.18524294609204783,"d":"-0.19"},null,"co-efficient",{"v":17.32865029020964,"d":"17.33"},{"v":0.19847615597560012,"d":"0.20"},{"v":-0.06811761952349557,"d":"-0.07"},{"v":0.5644049317728799,"d":"0.56"},{"v":-0.1251728247661153,"d":"-0.13"},{"v":-0.13902373584242306,"d":"-0.14"},{"v":0.0908689510488378,"d":"0.09"},null,"Taurocholate",4.5,null,"Glycerophosphocholines",4,null,"Lipids: Fatty Acyls",4,null,"logP",">",0,4]
["Phenylhydrazine",4.88,{"v":6.964035633283505,"d":"6.96"},{"v":0.4270564822302264,"d":"43%"},{"v":1.365,"d":"1.4"},{"v":0,"d":"0.0"},1.994864287215303E-4,1,0,0.019,{"v":-0.6443570163905135,"d":"-0.64"},{"v":0.16234087873861017,"d":"0.16"},null,"std error",{"v":3.7816129916810666,"d":"3.78"},{"v":0.07259588668496306,"d":"0.07"},{"v":0.015296636843702449,"d":"0.02"},{"v":0.05606166413340962,"d":"0.06"},{"v":0.051970272917023864,"d":"0.05"},{"v":0.016560635470984995,"d":"0.02"},{"v":0.07282493387859407,"d":"0.07"},null,"FMN",10.43,null,"Glycerophosphoethanolamines",4,null,"Lipids: Glycerolipids",4,null,"correction:",null,null,"+"]
["Nicotinate",7.74,{"v":8.311297643411816,"d":"8.31"},{"v":0.07381106504028627,"d":"7%"},{"v":-3.108,"d":"-3.1"},{"v":0.9999993690430536,"d":"1.0"},1.5848680739949e-05,1,0,0.008,{"v":0.3497762022475757,"d":"0.35"},{"v":0.4683025041313899,"d":"0.47"},null,"r-square",{"v":0.7021271218770971,"d":"0.70"},{"v":0.2554964950379862,"d":"0.26"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},null,"Glutathione disulfide",13.25,null,"Glycerophosphoserines",4,null,"Lipids: Glycerophospholipids",4,null,"pos (9)",">",0.5,0]
["Pyridoxine",7.58,{"v":7.895721398903201,"d":"7.90"},{"v":0.041651899591451325,"d":"4%"},{"v":-1.096,"d":"-1.1"},{"v":0.2847510421754078,"d":"0.3"},3.9794874631281967E-4,2,0,0.018,{"v":0.31389791458267385,"d":"0.31"},{"v":0.3835009436397366,"d":"0.38"},null,"F stat",{"v":58.53556379427644,"d":"59"},149,{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},null,"Adenosine 2',5'-bisphosphate",13.28,null,"CDP-Glycerols",4,null,"Lipids: Sphingolipids",4,null,"neg (9)",">",0.5,0]
["riboflavin",7.83,{"v":7.1620883596211335,"d":"7.16"},{"v":-0.08530161435234566,"d":"-9%"},{"v":-2.604,"d":"-2.6"},{"v":0.9902363039083546,"d":"1.0"},4.477410011223244e-12,5,0,0.013,{"v":0.36940605829246176,"d":"0.37"},{"v":0.21362043999411578,"d":"0.21"},null,"ss",{"v":22.92666839893458,"d":"22.9"},{"v":9.726490387527662,"d":"9.73"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$error":"#N/A"},{"$nulls":4},"Glycerophosphonocholines",4,null,"Lipids: Sterol lipids",4,null,"cation",">",0,0]
["Adenine",8.84,{"v":8.106344155136133,"d":"8.11"},{"v":-0.08299274263165912,"d":"-8%"},{"v":-0.593,"d":"-0.6"},{"v":0.047726721034203834,"d":"0.0"},1.9948646854224734E-4,0,0,0.015,{"v":0.5667332557042866,"d":"0.57"},{"v":0.42737828341453077,"d":"0.43"},null,"# stds =",{"$f":"COUNTIF($B:$B,\">0\")","v":156},{"$nulls":3},"Accuracy windows",{"$nulls":6},"Glycerophosphonoethanolamines",4,null,"Lipids: Prenols",4]
["Creatinine",9.03,{"v":9.698266680993939,"d":"9.70"},{"v":0.07400516954528677,"d":"7%"},{"v":-4.22,"d":"-4.2"},{"v":0.9996020512556951,"d":"1.0"},1.2589437795261182E-6,0,0,0.009,{"v":0.59986619055672,"d":"0.60"},{"v":0.7083846670721494,"d":"0.71"},null,"Column:","pHILIC_Scotmet",{"$nulls":3},"within","<20%",{"$f":"($O$7-COUNTIF($D:$D,\"<-0.2\")-COUNTIF($D:$D,\">0.2\"))/$O$7","v":{"v":0.8269230769230769,"d":"83%"}},{"$nulls":4},"Sphingoid bases",4,null,"Lipids: Saccharolipids",4]
["L-Phenylalanine",9.3,{"v":8.878018565806132,"d":"8.88"},{"v":-0.04537434776278161,"d":"-5%"},{"v":-1.442,"d":"-1.4"},{"v":0.999999683772334,"d":"1.0"},0.7152527510491987,3,0,0.012,{"v":0.6451379613735847,"d":"0.65"},{"v":0.5734515180189235,"d":"0.57"},null,"Dead volume RT=",3.2,"min",null,null,"within","<30%",{"$f":"($O$7-COUNTIF($D:$D,\"<-0.3\")-COUNTIF($D:$D,\">0.3\"))/$O$7","v":{"v":0.9358974358974359,"d":"94%"}},{"$nulls":4},"Phosphonosphingolipids",4,null,"Lipids: Polyketides",4]
["L-Leucine",9.7,{"v":9.670317555524857,"d":"9.67"},{"v":-0.003060045822179612,"d":"-0%"},{"v":-1.827,"d":"-1.8"},{"v":0.9999993690430536,"d":"1.0"},0.7597469266479578,3,0,0.015,{"v":0.7086513670959104,"d":"0.71"},{"v":0.7040743787275463,"d":"0.70"},null,"MW range:",70,"to",400,null,"within","<40%",{"$f":"($O$7-COUNTIF($D:$D,\"<-0.4\")-COUNTIF($D:$D,\">0.4\"))/$O$7","v":{"v":0.9871794871794872,"d":"99%"}},{"$nulls":4},"Basic glycosphingolipids",4]
["Inosine",9.91,{"v":8.628257450785467,"d":"8.63"},{"v":-0.12933829961801543,"d":"-13%"},{"v":-2.76,"d":"-2.8"},{"v":0.5576419355462333,"d":"0.6"},3.185531846895122E-10,2,0,0.015,{"v":0.7404481411779095,"d":"0.74"},{"v":0.5284673611795059,"d":"0.53"},null,"pH=",9,{"$nulls":3},"within","<50%",{"$f":"($O$7-COUNTIF($D:$D,\"<-0.5\")-COUNTIF($D:$D,\">0.5\"))/$O$7","v":{"v":0.9935897435897436,"d":"99%"}},{"$nulls":4},"Amphoteric glycosphingolipids",4]
["2-Phenylglycine",10.19,{"v":8.889133234801294,"d":"8.89"},{"v":-0.12766111532862665,"d":"-13%"},{"v":-1.948,"d":"-1.9"},{"v":0.9999998415107059,"d":"1.0"},0.44268836623770746,2,0,0.013,{"v":0.7813297464400379,"d":"0.78"},{"v":0.5754070954110904,"d":"0.58"},{"$nulls":13},"Acylaminosugars",4]
["Selenomethionine",10.21,{"v":9.620855447404587,"d":"9.62"},{"v":-0.05770269858916885,"d":"-6%"},{"v":-2.885,"d":"-2.9"},{"v":0.9999999601892845,"d":"1.0"},0.7597469266479578,4,0,0.01,{"v":0.784186891240818,"d":"0.78"},{"v":0.6964005462788427,"d":"0.70"},{"$nulls":13},"Acylaminosugar glycans",4]
["L-Methionine",10.29,{"v":9.552431396406483,"d":"9.55"},{"v":-0.07167819276904919,"d":"-7%"},{"v":-2.434,"d":"-2.4"},{"v":0.999999683772334,"d":"1.0"},0.7597469266479578,4,0,0.013,{"v":0.7955345307383551,"d":"0.80"},{"v":0.6856868268844294,"d":"0.69"},{"$nulls":13},"Amino fatty acids",4]
["Imidazole-4-acetate",10.73,{"v":9.258178562261673,"d":"9.26"},{"v":-0.137168819919695,"d":"-14%"},{"v":-3.798,"d":"-3.8"},{"v":1.0000949781537825,"d":"1.0"},0.006270012341433839,2,0,0.016,{"v":0.8557442320061213,"d":"0.86"},{"v":0.6382583778125905,"d":"0.64"},{"$nulls":13},"Nitro fatty acids",4]
["L-Tryptophan",10.48,{"v":9.109919613299429,"d":"9.11"},{"v":-0.13073286132639042,"d":"-13%"},{"v":-1.356,"d":"-1.4"},{"v":0.9999997468680645,"d":"1.0"},0.7152527510491987,3,0,0.015,{"v":0.8219800524029137,"d":"0.82"},{"v":0.6134814197092331,"d":"0.61"},{"$nulls":13},"Fatty acyl carnitines",4]
["N-Acetyl-D-glucosamine",10.4,{"v":10.326898503244776,"d":"10.33"},{"v":-7.02899007261777E-3,"d":"-1%"},{"v":-3.221,"d":"-3.2"},{"v":2.0993731222348237E-3,"d":"0.0"},1.6011983136460687E-10,2,0,0.023,{"v":0.8109302162163288,"d":"0.81"},{"v":0.8007253374515373,"d":"0.80"},{"$nulls":13},"Ceramide phosphocholines (sphingomyelins)",4]
["Cytidine",10.54,{"v":9.15361224058831,"d":"9.15"},{"v":-0.13153584055139375,"d":"-13%"},{"v":-2.798,"d":"-2.8"},{"v":2.6529954957265836E-4,"d":"0.0"},6.3109345828196283E-9,2,0,0.016,{"v":0.8301880328207433,"d":"0.83"},{"v":0.620847324800194,"d":"0.62"},{"$nulls":13},"Ceramide phosphoethanolamines",4]
["Guanine",11.02,{"v":8.420017505188207,"d":"8.42"},{"v":-0.23593307575424613,"d":"-24%"},{"v":-0.878,"d":"-0.9"},{"v":0.5604639429455527,"d":"0.6"},6.312748271905502E-9,0,0,0.02,{"v":0.8935337447515387,"d":"0.89"},{"v":0.4893499455675746,"d":"0.49"},{"$nulls":13},"Ceramide phosphoinositols",4]
["L-Valine",10.88,{"v":10.900047731604992,"d":"10.90"},{"v":1.8426223901646713E-3,"d":"0%"},{"v":-2.179,"d":"-2.2"},{"v":0.9999994988130175,"d":"1.0"},0.7992399910868981,2,0,0.017,{"v":0.8754687373538999,"d":"0.88"},{"v":0.8780757179444834,"d":"0.88"},{"$nulls":13},"Basic peptide",16]
["L-Proline",11.02,{"v":13.107023471648493,"d":"13.11"},{"v":0.18938507002254928,"d":"19%"},{"v":-2.707,"d":"-2.7"},{"v":0.9999999205671828,"d":"1.0"},0.995013121263312,1,0,0.017,{"v":0.8935337447515387,"d":"0.89"},{"v":1.1300931373808,"d":"1.13"},{"$nulls":13},"Hydrophobic peptide",10]
["sn-glycero-3-Phosphocholine",11.72,{"v":10.032954443548693,"d":"10.03"},{"v":-0.14394586659140848,"d":"-14%"},{"v":-4.039,"d":"-4.0"},{"v":2.0000252899891366,"d":"2.0"},1.0000000000013982,8,1,0.008,{"v":0.9792655310355434,"d":"0.98"},{"v":0.7586063388477571,"d":"0.76"},{"$nulls":13},"Acidic peptide",16]
["L-Threonine",12.18,{"v":12.658239959627775,"d":"12.66"},{"v":0.03926436450145935,"d":"4%"},{"v":-3.876,"d":"-3.9"},{"v":1.000000841509706,"d":"1.0"},0.5000000000012589,2,0,0.025,{"v":1.0318490725084273,"d":"1.03"},{"v":1.0837355051692077,"d":"1.08"},{"$nulls":13},"Polar peptide",14]
["trans-4-Hydroxy-L-proline",12.05,{"v":15.965840578071784,"d":"15.97"},{"v":0.3249660230764965,"d":"32%"},{"v":-3.862,"d":"-3.9"},{"v":1.0000012191131114,"d":"1.0"},0.9754966324509229,1,0,0.023,{"v":1.0172666492141575,"d":"1.02"},{"v":1.383622088940792,"d":"1.38"},{"$nulls":13},"Nonpolar peptide",13]
["N2-Acetyl-L-lysine",12.14,{"v":11.175219211387077,"d":"11.18"},{"v":-0.07947123464686355,"d":"-8%"},{"v":-3.942,"d":"-3.9"},{"v":0.9999921826732733,"d":"1.0"},0.9406490569603281,6,0,0.016,{"v":1.027384779379742,"d":"1.03"},{"v":0.9131883258087214,"d":"0.91"}]
["D-Glucosamine",12.39,{"v":12.051253771133174,"d":"12.05"},{"v":-0.027340292886749502,"d":"-3%"},{"v":-3.111,"d":"-3.1"},{"v":0.00209754994277266,"d":"0.0"},0.13680688860484033,1,0,0.028,{"v":1.0549651265619149,"d":"1.05"},{"v":1.0174083082346403,"d":"1.02"}]
["L-Glutamine",12.39,{"v":12.1652630089413,"d":"12.17"},{"v":-0.01813857877794189,"d":"-2%"},{"v":-4.295,"d":"-4.3"},{"v":0.9999999372032051,"d":"1.0"},0.6661394246831225,4,0,0.021,{"v":1.0549651265619149,"d":"1.05"},{"v":1.0302066341263052,"d":"1.03"}]
["Taurine",12.78,{"v":11.062302820859161,"d":"11.06"},{"v":-0.13440510008926748,"d":"-13%"},{"v":-2.994,"d":"-3.0"},{"v":0.9999999999683772,"d":"1.0"},0.6661394245831225,2,0,0.016,{"v":1.096526782177088,"d":"1.10"},{"v":0.8989287334783214,"d":"0.90"}]
["L-Aspartate",12.51,{"v":17.10193168774941,"d":"17.10"},{"v":0.3670608863109041,"d":"37%"},{"v":-7.071,"d":"-7.1"},{"v":1.9998740731870366,"d":"2.0"},0.7992399910868981,3,0,0.023,{"v":1.0679382814832947,"d":"1.07"},{"v":1.468876991017166,"d":"1.47"}]
["L-Asparagine",12.64,{"v":11.615636114841335,"d":"11.62"},{"v":-0.08104144661065392,"d":"-8%"},{"v":-4.99,"d":"-5.0"},{"v":0.9999999794328271,"d":"1.0"},0.20076000891561377,3,0,0.023,{"v":1.0818051703517284,"d":"1.08"},{"v":0.9669406079499394,"d":"0.97"}]
["beta-Alanine",12.53,{"v":13.932614488162448,"d":"13.93"},{"v":0.11194050184855937,"d":"11%"},{"v":-3.323,"d":"-3.3"},{"v":0.9999874109043694,"d":"1.0"},0.9522732789657962,2,0,0.022,{"v":1.0700842050535715,"d":"1.07"},{"v":1.2101363786812034,"d":"1.21"}]
["Glycine",12.87,{"v":14.141071773634955,"d":"14.14"},{"v":0.09876237557381168,"d":"10%"},{"v":-3.725,"d":"-3.7"},{"v":0.9999998004738083,"d":"1.0"},0.6131368201531426,1,0,0.027,{"v":1.1058774996595218,"d":"1.11"},{"v":1.2293729507291453,"d":"1.23"}]
["L-Serine",12.93,{"v":13.64659035820916,"d":"13.65"},{"v":0.05542075469521734,"d":"6%"},{"v":-4.325,"d":"-4.3"},{"v":1.0000005309569564,"d":"1.0"},0.4426883662389664,2,0,0.029,{"v":1.1120630863922327,"d":"1.11"},{"v":1.18312483385266,"d":"1.18"}]
["Ethanolamine phosphate",12.91,{"v":9.983059130501822,"d":"9.98"},{"v":-0.22671888996887515,"d":"-23%"},{"v":-3.732,"d":"-3.7"},{"v":1.9968476591939641,"d":"2.0"},0.059350943102767575,3,1,0.021,{"v":1.1100054724975528,"d":"1.11"},{"v":0.7512773895759366,"d":"0.75"}]
["L-Citrulline",12.8,{"v":11.564563299061962,"d":"11.56"},{"v":-0.09651849226078424,"d":"-10%"},{"v":-4.252,"d":"-4.3"},{"v":1.0000003016607908,"d":"1.0"},0.6131368201730952,5,0,0.023,{"v":1.0986122886681098,"d":"1.10"},{"v":0.9608533175395522,"d":"0.96"}]
["meso-2,6-Diaminoheptanedioate",13.87,{"v":17.072036267624604,"d":"17.07"},{"v":0.2308605816600292,"d":"23%"},{"v":-6.026,"d":"-6.0"},{"v":1.9999995387972576,"d":"2.0"},1.4763299315499328,6,0,0.021,{"v":1.2042852555079808,"d":"1.20"},{"v":1.4667242246772279,"d":"1.47"}]
["L-Lysine",17.76,{"v":17.58773793661406,"d":"17.59"},{"v":-0.009699440505965088,"d":"-1%"},{"v":-4.122,"d":"-4.1"},{"v":0.9999994988130175,"d":"1.0"},1.667526030014995,5,0,0.021,{"v":1.5151272329628591,"d":"1.52"},{"v":1.5032255018372198,"d":"1.50"}]
["L-Arginine",19,{"v":16.955455836442944,"d":"16.96"},{"v":-0.10760758755563453,"d":"-11%"},{"v":-4.002,"d":"-4.0"},{"v":0.99999974881142,"d":"1.0"},1.5560542912517317,5,0,0.023,{"v":1.5968591302272404,"d":"1.60"},{"v":1.458284723712258,"d":"1.46"}]
["Phenolsulfonphthalein",5.87,{"v":5.060465555583189,"d":"5.06"},{"v":-0.1379104675326765,"d":"-14%"},{"v":3.851,"d":"3.9"},{"v":0.5236700684500671,"d":"0.5"},1.999999999999998e-15,2,0,0.006,{"v":-0.18107233739352271,"d":"-0.18"},{"v":-0.5423240546994255,"d":"-0.54"}]
["Thymidine",6.54,{"v":7.576156518263306,"d":"7.58"},{"v":0.15843371838888473,"d":"16%"},{"v":-1.164,"d":"-1.2"},{"v":0.0909232648954021,"d":"0.1"},1.7040530789268115E-12,2,0,0.012,{"v":0.04281999718292814,"d":"0.04"},{"v":0.3130200221019893,"d":"0.31"}]
["MOPS",7.42,{"v":7.289694669533841,"d":"7.29"},{"v":-0.017561365291935204,"d":"-2%"},{"v":-3.316,"d":"-3.3"},{"v":0.9999999999,"d":"1.0"},0.007880683850330295,4,0,0.005,{"v":0.2766843182422395,"d":"0.28"},{"v":0.24531950453664986,"d":"0.25"}]
["Pyruvate",8.47,{"v":8.855591731158945,"d":"8.86"},{"v":0.045524407456782136,"d":"5%"},{"v":-3.462,"d":"-3.5"},{"v":0.9999992056723962,"d":"1.0"},2.5118864315095717E-19,1,0,0.011,{"v":0.49887955274759016,"d":"0.50"},{"v":0.5694939328662316,"d":"0.57"}]
["Deoxyuridine",7.75,{"v":7.881226041255822,"d":"7.88"},{"v":0.016932392420106027,"d":"2%"},{"v":-1.592,"d":"-1.6"},{"v":0.1663517048028733,"d":"0.2"},1.6850571395470558E-12,2,0,0.013,{"v":0.35197642315717803,"d":"0.35"},{"v":0.38040924044182595,"d":"0.38"}]
["4-Coumarate",8.31,{"v":7.338400041347207,"d":"7.34"},{"v":-0.1169193692722977,"d":"-12%"},{"v":-1.797,"d":"-1.8"},{"v":1.240243073452041,"d":"1.2"},9.99999999999999e-16,2,0,0.012,{"v":0.46804859440993224,"d":"0.47"},{"v":0.25715843989259657,"d":"0.26"}]
["pyrazinoate",9,{"v":8.94120114714698,"d":"8.94"},{"v":-0.006533205872557741,"d":"-1%"},{"v":-3.944,"d":"-3.9"},{"v":0.9999974881198781,"d":"1.0"},1.000251188543151E-10,1,0,0.008,{"v":0.5947071077466927,"d":"0.59"},{"v":0.5845176377190056,"d":"0.58"}]
["(R)-3-Hydroxybutanoate",9.1,{"v":9.632802497563532,"d":"9.63"},{"v":0.05854972500698153,"d":"6%"},{"v":-3.881,"d":"-3.9"},{"v":0.9999750812928181,"d":"1.0"},2.5118864315032726E-12,2,0,0.019,{"v":0.6118015411059928,"d":"0.61"},{"v":0.6982594807005436,"d":"0.70"}]
["3',5'-Cyclic AMP",9.04,{"v":10.081908449496028,"d":"10.08"},{"v":0.11525535945752535,"d":"12%"},{"v":-3.695,"d":"-3.7"},{"v":1.0002510627837589,"d":"1.0"},1.2650765132516707E-4,1,1,0.009,{"v":0.6015799870344546,"d":"0.60"},{"v":0.7657451945889451,"d":"0.77"}]
["Uridine",9.16,{"v":8.788859700117317,"d":"8.79"},{"v":-0.04051749998719244,"d":"-4%"},{"v":-2.493,"d":"-2.5"},{"v":0.16660024117050515,"d":"0.2"},1.412115345810194e-12,2,0,0.016,{"v":0.6219196712715774,"d":"0.62"},{"v":0.5576244673071304,"d":"0.56"}]
["D-glucose",12.46,{"v":11.19236077863225,"d":"11.19"},{"v":-0.10173669513384843,"d":"-10%"},{"v":-2.935,"d":"-2.9"},{"v":0.00521543999404706,"d":"0.0"},1.6164181328814924E-12,1,0,0.028,{"v":1.0625532388524073,"d":"1.06"},{"v":0.9153353729931832,"d":"0.92"}]
["Orotate",10.07,{"v":10.896558925608213,"d":"10.90"},{"v":0.0820813232977371,"d":"8%"},{"v":-4.831,"d":"-4.8"},{"v":1.1663620180929894,"d":"1.2"},9.99999999999999e-16,1,0,0.019,{"v":0.7640132964285772,"d":"0.76"},{"v":0.8776225263894655,"d":"0.88"}]
["L-Rhamnose",10.07,{"v":10.101455518398682,"d":"10.10"},{"v":0.00312368603760492,"d":"0%"},{"v":-1.888,"d":"-1.9"},{"v":0.005207576314286856,"d":"0.0"},6.562288499378406e-13,0,0,0.024,{"v":0.7640132964285772,"d":"0.76"},{"v":0.76858152424729,"d":"0.77"}]
["Xanthine",10.61,{"v":8.161430514224582,"d":"8.16"},{"v":-0.23077940487986967,"d":"-23%"},{"v":-0.46,"d":"-0.5"},{"v":0.5021024010941026,"d":"0.5"},1.9952623149649015E-12,0,0,0.02,{"v":0.8396796295023146,"d":"0.84"},{"v":0.4385432994748735,"d":"0.44"}]
["3,4-Dihydroxyphenylacetate",12,{"v":8.34311884466854,"d":"8.34"},{"v":-0.30474009627762166,"d":"-30%"},{"v":-2.697,"d":"-2.7"},{"v":1.3340560807897424,"d":"1.3"},1.0023744672545423E-15,2,0,0.018,{"v":1.0116009116784799,"d":"1.01"},{"v":0.4745088647637707,"d":"0.47"}]
["Phthalate",12.33,{"v":9.461951911724704,"d":"9.46"},{"v":-0.23260730642946442,"d":"-23%"},{"v":-5.46,"d":"-5.5"},{"v":1.9996830778747665,"d":"2.0"},0,2,0,0.012,{"v":1.048414884801196,"d":"1.05"},{"v":0.671341133689408,"d":"0.67"}]
["D-Gluconic acid",12.1,{"v":13.071764599450532,"d":"13.07"},{"v":0.08031112392153159,"d":"8%"},{"v":-6.936,"d":"-6.9"},{"v":1.0002956525691282,"d":"1.0"},1.8170613640262061E-12,5,0,0.031,{"v":1.022900466932413,"d":"1.02"},{"v":1.1265278117985882,"d":"1.13"}]
["UMP",12.02,{"v":11.978800100003875,"d":"11.98"},{"v":-3.4276123124895594E-3,"d":"-0%"},{"v":-7.217,"d":"-7.2"},{"v":2.1646052945794154,"d":"2.2"},4.1211534581119404E-13,4,1,0.015,{"v":1.0138710602130192,"d":"1.01"},{"v":1.0091889256324054,"d":"1.01"}]
["L-Glutamate",12.21,{"v":15.032532039564767,"d":"15.03"},{"v":0.23116560520595955,"d":"23%"},{"v":-6.936,"d":"-6.9"},{"v":1.9999799683421324,"d":"2.0"},0.7597469266479578,4,0,0.02,{"v":1.0351842618145657,"d":"1.04"},{"v":1.30770188074846,"d":"1.31"}]
["Methylmalonate",12.82,{"v":10.55751704979166,"d":"10.56"},{"v":-0.1764807293454244,"d":"-18%"},{"v":-5.995,"d":"-6.0"},{"v":1.9980083946016056,"d":"2.0"},0,2,0,0.017,{"v":1.1006934548719343,"d":"1.10"},{"v":0.8325717086520428,"d":"0.83"}]
["CMP",12.65,{"v":12.55044218832355,"d":"12.55"},{"v":-0.007870182741221305,"d":"-1%"},{"v":-7.521,"d":"-7.5"},{"v":1.9982698163399113,"d":"2.0"},3.98143286751444e-09,4,1,0.015,{"v":1.0828639316999704,"d":"1.08"},{"v":1.0722728252454712,"d":"1.07"}]
["(R)-2-Hydroxyglutarate",12.73,{"v":11.96636185211798,"d":"11.97"},{"v":-0.05998728577235033,"d":"-6%"},{"v":-7.863,"d":"-7.9"},{"v":1.9999871679081436,"d":"2.0"},1.5848931924608597E-13,4,0,0.02,{"v":1.09129390786043,"d":"1.09"},{"v":1.007771070385065,"d":"1.01"}]
["L-Cysteate",13.17,{"v":13.282628314737119,"d":"13.28"},{"v":0.0085518841865694,"d":"1%"},{"v":-7.058,"d":"-7.1"},{"v":1.9999999841311158,"d":"2.0"},0.38686317984685736,3,0,0.018,{"v":1.136429774168066,"d":"1.14"},{"v":1.147663164358974,"d":"1.15"}]
["D-ribose 5-phosphate",12.96,{"v":13.746383685993498,"d":"13.75"},{"v":0.06067775354888097,"d":"6%"},{"v":-7.029,"d":"-7.0"},{"v":2.0035353661484145,"d":"2.0"},4.0504020678694546E-13,3,1,0.022,{"v":1.1151415906193203,"d":"1.12"},{"v":1.1926322127755735,"d":"1.19"}]
["Malonate",13.46,{"v":11.728344184674576,"d":"11.73"},{"v":-0.12865199222328563,"d":"-13%"},{"v":-6.809,"d":"-6.8"},{"v":1.9992060510332508,"d":"2.0"},0,2,0,0.019,{"v":1.1651020299369428,"d":"1.17"},{"v":0.980244416169546,"d":"0.98"}]
["D-Galacturonate",13.4,{"v":13.837306860560004,"d":"13.84"},{"v":0.032634840340298746,"d":"3%"},{"v":-6.141,"d":"-6.1"},{"v":1.0052059914336062,"d":"1.0"},6.045664382837939E-13,1,0,0.026,{"v":1.1592369104845444,"d":"1.16"},{"v":1.201216527459886,"d":"1.20"}]
["Fumarate",13.28,{"v":11.733111901298098,"d":"11.73"},{"v":-0.116482537552854,"d":"-12%"},{"v":-7.063,"d":"-7.1"},{"v":1.9999717194989661,"d":"2.0"},0,2,0,0.017,{"v":1.1474024528375415,"d":"1.15"},{"v":0.9808033036084143,"d":"0.98"}]
["D-glucose 6-phosphate",13.46,{"v":14.912829015693887,"d":"14.91"},{"v":0.10793677679746556,"d":"11%"},{"v":-7.659,"d":"-7.7"},{"v":2.0036303411928764,"d":"2.0"},6.562288499378406e-13,3,1,0.023,{"v":1.1651020299369428,"d":"1.17"},{"v":1.2975339283520537,"d":"1.30"}]
["D-Galactarate",13.82,{"v":16.340468963892473,"d":"16.34"},{"v":0.18237836207615576,"d":"18%"},{"v":-10.143,"d":"-10.1"},{"v":2.000302961584457,"d":"2.0"},4.992899097191461e-13,5,0,0.029,{"v":1.199588206008112,"d":"1.20"},{"v":1.4125458924078658,"d":"1.41"}]
["Phosphoenolpyruvate",13.99,{"v":14.340388839921516,"d":"14.34"},{"v":0.02504566404013696,"d":"3%"},{"v":-8.818,"d":"-8.8"},{"v":2.998997011635569,"d":"3.0"},0,3,1,0.018,{"v":1.2154689694643623,"d":"1.22"},{"v":1.2474263289246488,"d":"1.25"}]
["cis-Aconitate",14.2,{"v":14.668621153927475,"d":"14.67"},{"v":0.03300148971320253,"d":"3%"},{"v":-11.07,"d":"-11.1"},{"v":2.999967313309165,"d":"3.0"},0,4,0,0.017,{"v":1.2347444629926896,"d":"1.23"},{"v":1.276463900851121,"d":"1.28"}]
["D-Erythrose",10.38,{"v":10.016370819665841,"d":"10.02"},{"v":-0.03503171294163387,"d":"-4%"},{"v":-1.674,"d":"-1.7"},{"v":5.069467518748292E-3,"d":"0.0"},4.567026184409921e-13,0,0,0.025,{"v":0.8081485732544519,"d":"0.81"},{"v":0.756176382535171,"d":"0.76"}]
["Maltose",12.84,{"v":10.84171957948299,"d":"10.84"},{"v":-0.15562931623964246,"d":"-16%"},{"v":-4.706,"d":"-4.7"},{"v":0.005842215444476892,"d":"0.0"},2.650241106142592E-12,4,0,0.023,{"v":1.1027702988167734,"d":"1.10"},{"v":0.8704718438955386,"d":"0.87"}]
["2-oxobutanoate",6.99,{"v":7.91025917469846,"d":"7.91"},{"v":0.1316536730612961,"d":"13%"},{"v":-2.761,"d":"-2.8"},{"v":0.9999984151093194,"d":"1.0"},1.995262314968883E-19,2,0,0.01,{"v":0.16921520928865408,"d":"0.17"},{"v":0.3865921231840013,"d":"0.39"}]
["2-Methylcitrate",13.46,{"v":14.198017411471419,"d":"14.20"},{"v":0.054830416899808165,"d":"5%"},{"v":-11.009,"d":"-11.0"},{"v":2.9996391477831126,"d":"3.0"},5.011872336272463e-14,5,0,0.019,{"v":1.1651020299369428,"d":"1.17"},{"v":1.2345642114275721,"d":"1.23"}]
["3-Hydroxyphenylacetate",9.04,{"v":7.736494704875443,"d":"7.74"},{"v":-0.14419306361997306,"d":"-14%"},{"v":-2.333,"d":"-2.3"},{"v":1.240243073452041,"d":"1.2"},9.99999999999999e-16,2,0,0.013,{"v":0.6015799870344546,"d":"0.60"},{"v":0.34900381259434493,"d":"0.35"}]
["Thiopurine S-methylether",6.07,{"v":6.007071838368891,"d":"6.01"},{"v":-0.010367077698700116,"d":"-1%"},{"v":1.106,"d":"1.1"},{"v":0,"d":"0.0"},2.5128864308786244E-10,1,0,0,{"v":-0.10883878003415115,"d":"-0.11"},{"v":-0.13100892017454913,"d":"-0.13"}]
["5'-Methylthioadenosine",6.25,{"v":6.897472086369823,"d":"6.90"},{"v":0.10359553381917166,"d":"10%"},{"v":-0.609,"d":"-0.6"},{"v":3.2612801385838359E-4,"d":"0.0"},1.2637788156036068E-4,3,0,0.01,{"v":-0.048009219186360724,"d":"-0.05"},{"v":0.14449855644337278,"d":"0.14"}]
["Nicotinamide",6.54,{"v":7.172135897546088,"d":"7.17"},{"v":0.09665686506820917,"d":"10%"},{"v":-0.394,"d":"-0.4"},{"v":3.9809132225250454E-5,"d":"0.0"},3.981057115591552E-6,1,0,0.008,{"v":0.04281999718292814,"d":"0.04"},{"v":0.21615314967567165,"d":"0.22"}]
["4-(beta-Acetylaminoethyl)imidazole",6.86,{"v":6.91439483994594,"d":"6.91"},{"v":7.929276960049525E-3,"d":"1%"},{"v":-1.016,"d":"-1.0"},{"v":1.2589238269029688E-6,"d":"0.0"},6.31056996491987e-07,3,0,0.007,{"v":0.13431233760759406,"d":"0.13"},{"v":0.14906495871434988,"d":"0.15"}]
["Pyridoxal",7.86,{"v":6.955271899194603,"d":"6.96"},{"v":-0.11510535633656455,"d":"-12%"},-0.8,{"v":0.909092904349243,"d":"0.9"},1.2589096632202546E-5,2,0,0.012,{"v":0.37586463833187367,"d":"0.38"},{"v":0.1600098826943,"d":"0.16"}]
["6-Methylaminopurine",7.36,{"v":7.440613220390945,"d":"7.44"},{"v":0.010952883205291452,"d":"1%"},{"v":-0.294,"d":"-0.3"},{"v":0.059350943102767686,"d":"0.1"},1.5846423599501377E-4,1,0,0.013,{"v":0.26236426446749106,"d":"0.26"},{"v":0.28155707643133865,"d":"0.28"}]
["Deoxyadenosine",7.59,{"v":7.642584040462716,"d":"7.64"},{"v":6.9280685721628795E-3,"d":"1%"},{"v":-1.19,"d":"-1.2"},{"v":1.4174302538962229E-5,"d":"0.0"},1.2650765282983377E-4,2,0,0.012,{"v":0.31617841728139895,"d":"0.32"},{"v":0.3280853884425221,"d":"0.33"}]
["Pantothenate",8.51,{"v":8.710840471114297,"d":"8.71"},{"v":0.023600525395334578,"d":"2%"},{"v":-4.853,"d":"-4.9"},{"v":1.0001754940868732,"d":"1.0"},1.7449674048971462E-12,6,0,0.018,{"v":0.5064410254481665,"d":"0.51"},{"v":0.5435663373192029,"d":"0.54"}]
["Picolinic acid",11.38,{"v":8.043712662572865,"d":"8.04"},{"v":-0.2931711192818221,"d":"-29%"},{"v":-2.72,"d":"-2.7"},{"v":0.9999999900000001,"d":"1.0"},3.1612779762961771E-4,1,0,0.008,{"v":0.9385413408089748,"d":"0.94"},{"v":0.41453069591207575,"d":"0.41"}]
["thymine",7.05,{"v":8.100172508246708,"d":"8.10"},{"v":0.14896063946761812,"d":"15%"},{"v":-0.499,"d":"-0.5"},{"v":0.09091909080909191,"d":"0.1"},9.9999999999999e-15,0,0,0.016,{"v":0.1849223384940118,"d":"0.18"},{"v":0.42611960045582586,"d":"0.43"}]
["Adenosine",8.3,{"v":8.503902610845147,"d":"8.50"},{"v":0.02456657961989714,"d":"2%"},{"v":-2.091,"d":"-2.1"},{"v":3.3030210016857996E-4,"d":"0.0"},1.2637788255036067E-4,2,0,0.015,{"v":0.46608972992459924,"d":"0.47"},{"v":0.5052920814547721,"d":"0.51"}]
["Hypoxanthine",9.47,{"v":7.642340760657201,"d":"7.64"},{"v":-0.19299463984612453,"d":"-19%"},{"v":-0.436,"d":"-0.4"},{"v":0.6661406835069493,"d":"0.7"},5.0120285132728382E-7,0,0,0.015,{"v":0.6726255448391485,"d":"0.67"},{"v":0.3280306260644443,"d":"0.33"}]
["5-Oxoproline",9.75,{"v":10.118301705605083,"d":"10.12"},{"v":0.0377745339082136,"d":"4%"},{"v":-4.413,"d":"-4.4"},{"v":1.0000039621633954,"d":"1.0"},1.584893192435992e-11,1,0,0.015,{"v":0.7163142398414797,"d":"0.72"},{"v":0.7710195114387453,"d":"0.77"}]
["HEPES",9.77,{"v":7.702520436351667,"d":"7.70"},{"v":-0.2116151037511088,"d":"-21%"},{"v":-3.962,"d":"-4.0"},{"v":1.0000002511384614,"d":"1.0"},0.04772687952666033,5,0,0.008,{"v":0.7193630226908381,"d":"0.72"},{"v":0.3414865271418685,"d":"0.34"}]
["L-Kynurenine",9.84,{"v":8.701206472919564,"d":"8.70"},{"v":-0.1157310495000443,"d":"-12%"},{"v":-2.329,"d":"-2.3"},{"v":1.0000000635838855,"d":"1.0"},0.5000019952583339,4,0,0.014,{"v":0.7299611536826615,"d":"0.73"},{"v":0.5418166170897878,"d":"0.54"}]
["Betaine",10,{"v":10.360748202801457,"d":"10.36"},{"v":0.03607482028014566,"d":"4%"},{"v":-3.861,"d":"-3.9"},{"v":1.9999998004738082,"d":"2.0"},1,2,0,0,{"v":0.7537718023763802,"d":"0.75"},{"v":0.8054636633053485,"d":"0.81"}]
["cytosine",10.24,{"v":8.761022757432231,"d":"8.76"},{"v":-0.14443137134450867,"d":"-14%"},{"v":-1.201,"d":"-1.2"},{"v":0.1368068886032098,"d":"0.1"},6.3294862570876431E-6,0,0,0.018,{"v":0.78845736036427,"d":"0.79"},{"v":0.5526312307186935,"d":"0.55"}]
["L-isoleucine",10.47,{"v":9.73207779702529,"d":"9.73"},{"v":-0.07047967554677269,"d":"-7%"},{"v":-1.735,"d":"-1.7"},{"v":0.9999993690430536,"d":"1.0"},0.7992399910868981,3,0,0.015,{"v":0.8206054817397471,"d":"0.82"},{"v":0.7135742753702057,"d":"0.71"}]
["Methylcysteine",10.68,{"v":9.97388399693279,"d":"9.97"},{"v":-0.06611573062427062,"d":"-7%"},{"v":-2.752,"d":"-2.8"},{"v":0.99999974881142,"d":"1.0"},0.6131368201531426,3,0,0.015,{"v":0.849081982180705,"d":"0.85"},{"v":0.7499238196916875,"d":"0.75"}]
["Ala-Gly",10.91,{"v":11.21451498692474,"d":"11.21"},{"v":0.027911547839114603,"d":"3%"},{"v":-4.888,"d":"-4.9"},{"v":0.9999953862597946,"d":"1.0"},0.20076000891312185,3,0,0.021,{"v":0.8793673777695572,"d":"0.88"},{"v":0.9181034612526298,"d":"0.92"}]
["Guanosine",11.05,{"v":9.262017339296154,"d":"9.26"},{"v":-0.16180838558405852,"d":"-16%"},{"v":-2.732,"d":"-2.7"},{"v":0.0596812448867085,"d":"0.1"},6.3097850213955241E-8,2,0,0.018,{"v":0.8973627219886362,"d":"0.90"},{"v":0.6388918291518302,"d":"0.64"}]
["dAMP",11.23,{"v":10.298271658605795,"d":"10.30"},{"v":-0.08296779531560151,"d":"-8%"},{"v":-5.912,"d":"-5.9"},{"v":1.9980186951965688,"d":"2.0"},1.2650765183023187E-4,4,1,0.012,{"v":0.9200337181529896,"d":"0.92"},{"v":0.7967005162427141,"d":"0.80"}]
["N(pi)-Methyl-L-histidine",11.09,{"v":10.414507025244191,"d":"10.41"},{"v":-0.06091009691215588,"d":"-6%"},{"v":-3.36,"d":"-3.4"},{"v":0.99999990000001,"d":"1.0"},0.6671384255821234,3,0,0.012,{"v":0.902445325052102,"d":"0.90"},{"v":0.8129430537163191,"d":"0.81"}]
["L-Carnitine",11.19,{"v":10.622164802824077,"d":"10.62"},{"v":-0.050744879104193244,"d":"-5%"},{"v":-4.351,"d":"-4.4"},{"v":2.0000157730958934,"d":"2.0"},1.0000000000002511,4,0,0.006,{"v":0.9150399499725024,"d":"0.92"},{"v":0.8413199572243188,"d":"0.84"}]
["Eflornithine",11.28,{"v":11.153498357117485,"d":"11.15"},{"v":-0.01121468465270519,"d":"-1%"},{"v":-3.353,"d":"-3.4"},{"v":0.9999998415107059,"d":"1.0"},0.9602113607698118,5,0,0.016,{"v":0.926241062727323,"d":"0.93"},{"v":0.9104610669896258,"d":"0.91"}]
["L-Tyrosine",11.38,{"v":9.288849881972725,"d":"9.29"},{"v":-0.18375660088113144,"d":"-18%"},{"v":-1.859,"d":"-1.9"},{"v":1.1368067886032198,"d":"1.1"},0.6131368201531436,3,0,0.017,{"v":0.9385413408089748,"d":"0.94"},{"v":0.643308400546194,"d":"0.64"}]
["4-Trimethylammoniobutanoate",11.19,{"v":10.732412392824774,"d":"10.73"},{"v":-0.04089254755810776,"d":"-4%"},{"v":-3.432,"d":"-3.4"},{"v":0.9999683782233667,"d":"1.0"},1,4,0,0.007,{"v":0.9150399499725024,"d":"0.92"},{"v":0.856064551591389,"d":"0.86"}]
["AMP",11.74,{"v":11.531199883849993,"d":"11.53"},{"v":-0.017785359126917123,"d":"-2%"},{"v":-6.815,"d":"-6.8"},{"v":1.9983348229941984,"d":"2.0"},1.2650765151469331E-4,4,1,0.014,{"v":0.9816101979947975,"d":"0.98"},{"v":0.9568566796792468,"d":"0.96"}]
["Glycylglycine",12.04,{"v":11.8576176952764,"d":"11.86"},{"v":-0.015148031953787354,"d":"-2%"},{"v":-5.555,"d":"-5.6"},{"v":0.9999973389193222,"d":"1.0"},0.11181576977812946,3,0,0.023,{"v":1.016136066843871,"d":"1.02"},{"v":0.9952887819994602,"d":"1.00"}]
["L-Alanine",12.27,{"v":13.180427908992977,"d":"13.18"},{"v":0.07419950358540972,"d":"7%"},{"v":-3.092,"d":"-3.1"},{"v":0.999999683772334,"d":"1.0"},0.7597469266479578,1,0,0.022,{"v":1.0418214543213644,"d":"1.04"},{"v":1.1374751562511172,"d":"1.14"}]
["Choline phosphate",12.35,{"v":11.146838450438308,"d":"11.15"},{"v":-0.09742198781876048,"d":"-10%"},{"v":-2.79,"d":"-2.8"},{"v":1.9984176021299442,"d":"2.0"},1,4,1,0.011,{"v":1.050603069481749,"d":"1.05"},{"v":0.9096233605750701,"d":"0.91"}]
["dCMP",12.29,{"v":11.166612364526738,"d":"11.17"},{"v":-0.09140664243069657,"d":"-9%"},{"v":-6.618,"d":"-6.6"},{"v":1.9980187007292727,"d":"2.0"},3.98113495900787E-8,4,1,0.013,{"v":1.0440240983837066,"d":"1.04"},{"v":0.9121085442722523,"d":"0.91"}]
["L-2-Aminoadipate",12.27,{"v":13.400424301610208,"d":"13.40"},{"v":0.09212911993563232,"d":"9%"},{"v":-6.483,"d":"-6.5"},{"v":1.9999747817666365,"d":"2.0"},0.7597469266479578,5,0,0.019,{"v":1.0418214543213644,"d":"1.04"},{"v":1.1592785078164427,"d":"1.16"}]
["L-homoserine",12.42,{"v":13.012291026313829,"d":"13.01"},{"v":0.04768848843106512,"d":"5%"},{"v":-4.171,"d":"-4.2"},{"v":0.9999999674032312,"d":"1.0"},0.6131368201571237,3,0,0.025,{"v":1.0582242277628215,"d":"1.06"},{"v":1.1204849763946751,"d":"1.12"}]
["N-Acetylornithine",12.31,{"v":11.807296545833482,"d":"11.81"},{"v":-0.04083699871377076,"d":"-4%"},{"v":-4.089,"d":"-4.1"},{"v":0.9999938489556598,"d":"1.0"},0.8881842302849788,5,0,0.017,{"v":1.046221901466186,"d":"1.05"},{"v":0.9894594692978131,"d":"0.99"}]
["4-Aminobutanoate",12.57,{"v":12.420801238500502,"d":"12.42"},{"v":-0.01186943210019875,"d":"-1%"},{"v":-3.142,"d":"-3.1"},{"v":0.9999683782233667,"d":"1.0"},0.9406490568972323,3,0,0.019,{"v":1.07436228644465,"d":"1.07"},{"v":1.0583111262105238,"d":"1.06"}]
["L-Cystathionine",13.37,{"v":15.177757884009601,"d":"15.18"},{"v":0.13521001376287226,"d":"14%"},{"v":-6.413,"d":"-6.4"},{"v":1.9999996206766035,"d":"2.0"},1.3336624691834378,7,0,0.018,{"v":1.1562914002547875,"d":"1.16"},{"v":1.3199006104418807,"d":"1.32"}]
["Choline",16.25,{"v":15.426471072673444,"d":"15.43"},{"v":-0.05067870322009578,"d":"-5%"},{"v":-4.662,"d":"-4.7"},{"v":9.99990000099999e-06,"d":"0.0"},1.000000000000631,2,0,0.01,{"v":1.4056373239630215,"d":"1.41"},{"v":1.3404525514588248,"d":"1.34"}]
["1-Aminopropan-2-ol",17.13,{"v":13.443194027679755,"d":"13.44"},{"v":-0.21522510054408894,"d":"-22%"},{"v":-1.595,"d":"-1.6"},{"v":5.0118698243875413E-7,"d":"0.0"},0.7992399910888934,1,0,0.027,{"v":1.4708939779860333,"d":"1.47"},{"v":1.163462677935361,"d":"1.16"}]
["L-Ornithine",16.73,{"v":19.695259280539762,"d":"19.70"},{"v":0.17724203709143824,"d":"18%"},{"v":-4.366,"d":"-4.4"},{"v":0.9999994988130175,"d":"1.0"},1.667526030014995,4,0,0.023,{"v":1.441758632377016,"d":"1.44"},{"v":1.6399222134866858,"d":"1.64"}]
["Lipoate",4.69,{"v":6.101504926254533,"d":"6.10"},{"v":0.3009605386470218,"d":"30%"},{"v":-1.369,"d":"-1.4"},{"v":0.9999683782233667,"d":"1.0"},0,5,0,0.005,{"v":-0.7643746898483129,"d":"-0.76"},{"v":-0.09792126732832468,"d":"-0.10"}]
["Phenylacetylglycine",5.86,{"v":7.455131328480746,"d":"7.46"},{"v":0.2722067113448372,"d":"27%"},{"v":-3.01,"d":"-3.0"},{"v":0.9999902512885791,"d":"1.0"},1.5848931924585992E-12,4,0,0.01,{"v":-0.1848246870120731,"d":"-0.18"},{"v":0.2849748162511709,"d":"0.28"}]
["Phenylpyruvate",4.83,{"v":6.70615085607993,"d":"6.71"},{"v":0.3884370302442918,"d":"39%"},{"v":-1.626,"d":"-1.6"},{"v":0.9999980841744832,"d":"1.0"},1.584893192461111e-19,3,0,0.006,{"v":-0.6745707949870101,"d":"-0.67"},{"v":0.09136800374256521,"d":"0.09"}]
["D-Threose",9.61,{"v":10.016370819665841,"d":"10.02"},{"v":0.04228624554275149,"d":"4%"},{"v":-1.674,"d":"-1.7"},{"v":5.069467518748292E-3,"d":"0.0"},4.567026184409921e-13,0,0,0.025,{"v":0.6947084611268978,"d":"0.69"},{"v":0.756176382535171,"d":"0.76"}]
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["N-Acetylglutamine",9.89,{"v":9.383881306014455,"d":"9.38"},{"v":-0.051174792111784155,"d":"-5%"},{"v":-5.441,"d":"-5.4"},{"v":0.9999941885733677,"d":"1.0"},1.9830003627475703E-10,5,0,0.016,{"v":0.7374630643344563,"d":"0.74"},{"v":0.6587953075718318,"d":"0.66"}]
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{"sheet":"Targeted","index":15,"n_rows":1,"n_cols":12,"rows_kept":1}
["Exact Mass (optional)","Rtexpected (optional)","Formula (optional)","Isomers","Name","Confidence","KEGGid#","Mass found","RT found","ppm","Isomeric peaks","PeakID"]

{"sheet":"Method","index":16,"n_rows":42,"n_cols":14,"rows_kept":42}
["Experiment Title:",{"$nulls":5},"Group Name:"]
["Metabolomics Approach:",{"$nulls":9},"Analytical details:"]
["Experiment Date (s): ",{"$nulls":9},"Scotmed ID#:"]
["Conducted by:",{"$nulls":9},"Date analysed:"]
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[null,"Timepoints:",{"$nulls":8},"Instrument:"]
[null,"treatment/dosage:",{"$nulls":8},"Location:"]
[null,"Replicates:",{"$nulls":8},"Last calibration:"]
["Additional samples:","Medium controls",{"$nulls":8},"Methodfile:"]
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[null,"spent medium",{"$nulls":8},"Polarity:"]
[null,"others ",{"$nulls":8},"Resolution:"]
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["Sample ID numbers:",null,"see SampleLOG tab",{"$nulls":7},"low mass limit:"]
[{"$nulls":10},"high mass limit:"]
["Biological details:",{"$nulls":9},"spray voltage (kV)"]
["Species:",{"$nulls":3},"Growth medium:",null,null,"Batch:",null,null,"Capillary voltage (V)"]
["Strain:",{"$nulls":3},"Medium additives:",null,null,"Serum Batch:",null,null,"Tube voltage (V)"]
["Characteristics:",{"$nulls":3},"Growth temperature:",{"$nulls":5},"Skimmer voltage (V)"]
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["Experiment medium",{"$nulls":9},"Sheath gas"]
["Isotopes",{"$nulls":9},"Aux gas"]
["Drugs/additives",{"$nulls":9},"Sweep gas"]
["Quenching/Extraction details:",{"$nulls":5},"Storage details:",{"$nulls":3},"Autosampler temp:",null,"o C"]
["Ave cell density:",{"$nulls":5},"Storage temp:",{"$nulls":3},"Injection volume:",null,"uL"]
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["Quenching/cooling step:",{"$nulls":5},"Transport temp:",{"$nulls":3},"column diameter:",null,"mm"]
["# washing steps:",{"$nulls":5},"Transport time: ",null,"hours",null,"column length:",null,"mm"]
["washing solution:",{"$nulls":5},"Storage vessel:",{"$nulls":3},"pore size:",null,"um"]
["Centrifugation:",{"$nulls":5},"Storage gas:",{"$nulls":3},"column temp:",null,"o C"]
["Extraction solvent:",{"$nulls":9},"flow rate:",null,"uL/min"]
["Solvent volume:",{"$nulls":5},"Internal Standards","Conc",null,null,"Solvent A:"]
["Mixing procedure:",{"$nulls":9},"Solvent B:"]
["concentration/purification:",{"$nulls":9},"Gradient:","Time (min)","%B"]
["removal of solids/protein:"]
["final sample volume:"]
[]
[]
[]
["Additional Comments: "]

{"sheet":"Samples","index":17,"n_rows":1,"n_cols":12,"rows_kept":1}
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{"sheet":"TOOLS","index":18,"n_rows":5,"n_cols":12,"rows_kept":5}
["This page contains useful formulas to look up information about specific metabolites. They are standard Excel formula's, so feel free to copy them to other cells!"]
[]
["Enter mass here:","Lookup mass in Database","Exact Mass calculator","Calculate mass error","Database lookup from formula","DB lookup from name","Formula Validity","Atom count","Nat. Isotope abundance","m/z observed","Adduct Mass","Formula Reactor"]
["Mass","Formula","Exact Mass","ppm","Metabolite","cRT","5 Au rules","C","C","Pos","NaAdduct","C6H12O6"]
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{"sheet":"Example","index":19,"n_rows":3506,"n_cols":29,"rows_kept":3506,"hidden":true}
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[260.08035711472,1422.01348080842,1892.21203613281,2917.15454101562,3114.30322265625,4789902,4814965,4933402.5,4349256,5845398.5,5937172.5,5886605.5,6336553,5535687,5492684,6587051,6553813.5,5928231.5,5841194,6511168,5640412,5435991,5634122,4917500.5,6653736.5,0,"2M+Na",0.996369157271455]
[239.101525016379,1426.08086362092,705.717529296875,805.468017578125,1147.73132324218,2197768.5,2332279.25,2403132.25,2009132.875,3280089,3164832.25,3379023,3349316.75,2914591.75,2992124.75,3911269.5,4019229.5,3162376,3145414,3725165.75,3244708.75,2529279.75,3004324.75,2561025,3505109.5,0,"bp|C13 isotope #1",0.995057789881579]
[477.200391207349,1420.70100097656,0,0,0,1072777.125,1176004.375,1163604.25,941127.6875,2142861.75,2032056.75,2155238.75,2136401.5,1890386.75,1800670.75,2718285,2860343.75,1914579.125,1977626.375,2494257,1945551.75,1416277.625,1879816.875,1463898.875,2308018.25,0,"2-mer|C13 isotope #1",0.992143272695899]
[498.178917800347,1422.01599731445,0,0,0,1187411.125,1100009.25,1229800,1037035.0625,2042987.125,1800735.75,2064937.75,1963613.25,1678544.625,1557688.125,2447633.5,2496220.75,1774890.125,1887399.25,2384901.25,1805064,1341724.875,1623698.5,1365073,2085825.5,0,"potential bp",0.99226571998506]
[240.093924953444,1422.71349487304,0,0,0,1076159.75,1161126.5,1162527.25,993303,1641732.25,1641246.125,1656386.5,1659001.5,1470645,1476321.5,1903173.5,2022699.875,1522465.625,1560420,1890864.125,1573943.5,1284009.875,1498807.375,1361783.625,1788098.875,0,"halogen (F) exchange (hydroxy)",0.994860579865555]
[736.275943467399,1422.57299804687,0,0,0,592214.5625,594312.25,643959.9375,526173.8125,1047804.5625,934087.3125,1085780.875,1029791.375,859922,816077.375,1390220.875,1467261.375,915809.25,970723.6875,1342729.25,899599.0625,704172.5,799784,696910.4375,1127288,0,"potential bp|C13 isotope #2",0.986319695751989]
[478.192406607304,1422.1544921875,0,0,0,457745.3125,467074.53125,491999.0625,397025.625,909178.5,809088.9375,938131.8125,938866.1875,783555.1875,769258.875,1089982.125,1158411.125,801576.75,855903,1032695.5625,824527.75,608866.8125,781132.3125,608386.6875,962654.1875,0,"2-mer|N15 isotope #2",0.990176160456137]
[499.182487456826,1423.40549316406,0,0,0,165244.109375,145180.640625,166471.46875,145278.28125,294168.4375,264049.34375,287297.5,306863.09375,241868.671875,232935.6875,343811.875,361951.5625,252478.15625,261021.46875,334214.875,252618.921875,201776.90625,231469.859375,194522.15625,297450.21875,0,"potential bp|C13 isotope #1",0.983649054925174]
[715.297082783159,1419.9369934082,0,0,0,106401,115058.578125,117918.9921875,89806.9609375,236079.6875,218656.0625,242971.078125,233174.4375,196309.046875,179409.890625,290670.34375,333541.78125,204603.53125,215496.890625,262715.0625,194953.640625,139659.21875,206197.578125,142829.328125,245278.421875,0,"potential bp",0.976574747952122]
[240.101521125113,1424.16400146484,0,0,0,129678.625,142444.859375,153716.75,124847.3046875,202470.578125,200901.015625,211222.484375,202500.1875,184520.484375,184853.0625,256673.4375,268935.03125,191253.859375,192831.90625,228184.125,182784.890625,157629.109375,193277.765625,173054.921875,207764.71875,0,"bp|O18 isotope #1",0.986192858965009]
[476.173516236557,1420.8455078125,0,0,0,96693.078125,82704.8671875,81104.4765625,66431.234375,179565.25,156498.046875,163393.4375,160261.390625,134245.234375,124368.8125,202703.1875,179037.8125,156626,148222.421875,194317.59375,146641.390625,106637.9140625,130066.9140625,107539.1328125,177037.140625,0,"potential bp",0.980947129486532]
[479.195678536175,1421.67599487304,0,0,0,76916.625,77784.5,80213.203125,61494.54296875,145318.59375,134646.765625,150156.78125,151210.828125,124054.9296875,116563.7109375,191575.8125,183522.9375,117975.53125,144330.390625,154544.71875,124965.4140625,97399.84375,119878.65625,96145.2734375,162562.015625,0,"potential bp",0.979699461904421]
[500.173951970766,1422.36799316406,0,0,0,76023.9609375,75375.4765625,82078.9921875,67134.6171875,125196.203125,115281.015625,116489.84375,134247.796875,99200.03125,113349.171875,157707.453125,191144.796875,122217.1953125,121808.546875,163762.15625,114058.7109375,90239.0625,107784.6875,89897.8359375,129569.46875,0,"potential bp|N15 isotope #2",0.981223937401613]
[952.389929250292,1420.98000488281,0,0,0,56523.28125,62298.3515625,58171.95703125,59200.796875,132542.5,127054.28125,122444.7734375,130868.9296875,104924.4609375,111681.3203125,158950.125,179274.515625,118624.03125,135546.96875,150395.515625,102892.1875,69502.9375,105096.7578125,83479.6875,134564.09375,0,"4-mer",0.963843440359927]
[241.097058577471,1422.08649291992,0,0,0,75018.5078125,81141.0703125,79117.1484375,62820.85546875,118772.703125,112139.3046875,118533.2421875,124287.0703125,104646.6015625,109090.0390625,138118.765625,149342.640625,100218.921875,112399.0078125,125438.1953125,118819.859375,92248.46875,98803.2734375,85378.859375,122316.734375,0,"halogen (F) exchange (hydroxy)|C13 isotope #1",0.988334118763465]
[716.288943100737,1420.70448608398,0,0,0,44407.65625,45699.45703125,53501.203125,40363.67578125,101389.421875,86684.921875,92232.78125,90918.2109375,98817.78125,76719.953125,130706.203125,131616.359375,84083.7578125,95706.625,102511.4453125,85619.953125,71092.609375,69125.0234375,60538.71875,125877.8984375,0,"potential bp",0.960093392479783]
[953.392346204738,1420.9114868164,0,0,0,26319.634765625,32442.38671875,29866.236328125,21448.11328125,69577.6328125,62240.74609375,56862.43359375,58941.2421875,54160.91015625,49407.56640625,80322.734375,94104.328125,60353.77734375,65886.9375,79629.7578125,49466.1640625,33824.66015625,44385.9140625,36327.77734375,59916.17578125,0,"4-mer|C13 isotope #1",0.965825907132707]
[628.21897399901,1421.31249389648,0,0,0,31522.01953125,26211.189453125,36825.296875,24804.3984375,54647.48046875,43966.3515625,60425.91015625,52386.2109375,46045.79296875,40274.1484375,84114.5859375,81518.8984375,41901.35546875,60188.3125,67315.8359375,48558.1328125,36147.9765625,37508.65234375,36273.48046875,66405.4921875,0,"potential bp",0.917384978844135]
[514.155736136039,1420.77499389648,0,0,0,16317.126953125,19442.2265625,24790.81640625,14562.37890625,50300.01171875,45723.8203125,63814.07421875,26097.87109375,46103.22265625,47702.06640625,70376.6328125,81528.4453125,56946.2578125,49147.765625,61084.3046875,42609.671875,50066.8984375,38302.71484375,31409.6171875,70232.8671875,0,"potential bp",0.949142904957906]
[639.209575568609,1423.89350585937,0,0,0,22474.28515625,23177.26953125,26341.75,21481.37890625,39634.58984375,35770.89453125,34884.07421875,42519.5546875,34388.640625,26508.162109375,48504.78515625,67021.625,36237.12890625,44631.296875,48172.83984375,38062.09765625,24418.568359375,33816.96875,30239.76171875,62892.1953125,0,"potential bp",0.899141534680123]
[781.241980654995,1420.43349609375,0,0,0,39454.69140625,34552.48828125,41511.83984375,30559.12890625,47958.796875,49806.6328125,51664.078125,45151.453125,48609.19921875,38227.515625,48848.2265625,66019.78125,48901.421875,46478.9609375,48892.0625,41341.51171875,49589.87109375,43157.9140625,43049.83984375,45281.69140625,0,"potential bp",0.919174323486902]
[734.268058076943,1425.77301635742,0,0,0,40260.140625,35942.03515625,42034.3359375,32070.6484375,41447.6796875,44058.5703125,50902.453125,54464.390625,44337.73046875,41995.8671875,58088.58203125,55034.453125,52838.78125,45756.64453125,45408.4921875,51116.328125,27280.724609375,51223.41015625,50396.703125,64392.39453125,0,"potential bp",0.833322662041847]
[498.146849667563,1421.11600341796,0,0,0,23536.3359375,23215.525390625,23289.677734375,17333.806640625,39728.12890625,38570.5234375,40964.21484375,36228.1171875,28914.53515625,25769.37890625,46134.7265625,54170.61328125,32920.81640625,35179.8828125,45924.45703125,26254.4765625,31598.6171875,33411.8515625,25188.837890625,37821.421875,0,"potential bp",0.969869110077634]
[509.169732408094,1425.08000488281,0,0,0,16233.009765625,16946.658203125,19229.55859375,16085.9228515625,31363.412109375,38785.421875,52018.06640625,33119.2890625,24398.7421875,29572.14453125,38528.21875,47509.734375,28618.7734375,28648.84375,47338.55078125,32554.349609375,24419.7734375,27671.67578125,21568.986328125,42346.0703125,0,"potential bp",0.913127550318403]
[739.275064415166,1420.20799560546,0,0,0,19811.1015625,21431.65234375,21557.84765625,14928.5859375,32116.625,29533.12890625,32193.671875,31045.0703125,24797.5546875,28524.189453125,46010.83203125,47791.40234375,30433.96484375,32610.96484375,36795.74609375,29924.693359375,20487.716796875,26678.87109375,24214.744140625,35590.93359375,0,"potential bp",0.902985904560033]
[725.279518772414,1425.27849731445,0,0,0,22723.88671875,30577.63671875,25735.96484375,22766.208984375,31229.3828125,31476.42578125,30533.095703125,36683.69140625,31287.490234375,30006.875,45262.3359375,34918.58203125,34507.828125,32002.166015625,36029.875,29639.599609375,24473.326171875,30550.392578125,31276.8828125,39986.80859375,0,"potential bp",0.813498272168675]
[501.178294656089,1422.64300537109,0,0,0,14412.4189453125,15119.5595703125,15318.2197265625,12049.8857421875,22083.9296875,25313.63671875,33708.703125,23456.623046875,21385.458984375,17684.982421875,31987.294921875,30804.939453125,22242.06640625,29452.845703125,28228.275390625,23105.966796875,15948.6376953125,22701.85546875,13598.794921875,37169.29296875,0,"potential bp",0.941556248807569]
[661.692999024323,1424.86399536132,0,0,0,20009.12890625,26583.66796875,27987.46875,25383.810546875,21567.275390625,26456.61328125,29814.025390625,29474.025390625,29999.26171875,23667.642578125,28213.609375,26470.564453125,27121.9296875,26811.37890625,34809.87890625,25369.140625,23326.16015625,26055.96875,20241.412109375,22375.71484375,0,"potential bp",0.801480744855214]
[241.105489964148,1422.92048950195,0,0,0,23230.958984375,20226.583984375,21086.673828125,17898.8671875,29101.23046875,24892.9921875,26696.7265625,30392.05078125,26219.951171875,24674.57421875,34377.00390625,33028.265625,26097.748046875,27961.73828125,26861.1953125,26429.2578125,21431.380859375,25979.14453125,22903.509765625,28948.068359375,0,"potential bp",0.943334192622423]
[80.9683595841926,1421.53450927734,0,0,0,12884.9560546875,13368.7685546875,13331.8857421875,11158.357421875,22803.6328125,22389.771484375,24428.21484375,24297.607421875,20536.62109375,20797.357421875,29756.02734375,31060.5625,21666.416015625,22590.951171875,26597.4921875,20463.494140625,16233.337890625,19539.400390625,16731.78515625,26546.564453125,0,"fragment?",0.990239928714419]
[263.078400138194,1420.98701171875,0,0,0,16255.4697265625,15522.3193359375,16644.232421875,13840.234375,20664.0078125,21731.890625,23229.203125,21021.23828125,19738.248046875,19237.912109375,25124.30078125,27233.0859375,19501.658203125,20369.5078125,27950.33984375,20019.369140625,17530.876953125,16006.7880859375,16699.162109375,23872.365234375,0,"potential bp",0.936872112039657]
[302.11036734203,1422.92300415039,0,0,0,18853.396484375,17814.3671875,18432.162109375,14483.7275390625,23814.099609375,20919.75390625,20638.19140625,24580.21875,20803.591796875,21655.609375,27661.76171875,22526.7890625,20333.712890625,22591.970703125,23389.8203125,26263.45703125,15863.4072265625,20599.419921875,20821.205078125,23986.646484375,0,"potential bp",0.908902058200607]
[460.166979859689,1421.54750061035,0,0,0,0,0,0,0,17277.123046875,15462.775390625,19151.4140625,17056.52734375,14370.2607421875,18276.48828125,15696.8662109375,21683.203125,24041.3046875,16590.298828125,16565.1875,22496.29296875,20096.916015625,15334.482421875,15286.0107421875,22638.72265625,0,"potential bp",0.897800015786143]
[142.200047847349,1421.39450073242,0,0,0,5414.53076171875,5410.7919921875,5204.2333984375,4730.28955078125,9934.634765625,9120.138671875,9518.1220703125,10164.177734375,8888.4677734375,8296.59375,10820.419921875,13520.2607421875,8620.583984375,8918.6484375,11058.251953125,9383.4638671875,5618.49072265625,7771.46142578125,6359.173828125,10816.599609375,0,"fragment?",0.95417579513229]
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[80.0096848943401,500.667132833729,630.10107421875,905.16064453125,609.205139160156,875280.4375,500076.5625,618139.375,373870.75,1101290.25,1245768.75,1471412.125,1587617.75,396972.59375,624694.25,954105.3125,1459670,1486319.625,1449385.375,1360720.875,1121769.375,1295763.5,855422.625,906750.375,1784008.25,1,"halogen (F) exchange (hydroxy)",0.995286941243206]
[79.0171749082149,499.727606731912,411.512603759765,460.646179199218,335.275177001953,376834.5,206877.90625,270268.71875,160001.953125,467535,550183.3125,607760.75,693727.875,172012.703125,271429.15625,431952.875,641949.375,649520.1875,633461.9375,601458.4375,485790.6875,543868.5,351193.25,386066.5625,757153.5625,1,"bp|C13 isotope #1",0.989863664727438]
[119.040587471364,498.645738684612,738.965087890625,649.681335449218,490.813507080078,362110.65625,211211.296875,265962.40625,155845.453125,535708.375,624904.125,656273.8125,655793.0625,274711.5625,392337.78125,508482.46875,608948.5625,702701.8125,663623.75,628064.6875,615759.875,628619.125,476699.15625,458772.75,737322.875,1,"2M+ACN+H",0.995102525386964]
[156.0278737212,502.6999539462,386.678619384765,312.109771728515,0,152947.875,49207.08203125,77667.3046875,30586.02734375,278795.5,336207.34375,356071.28125,472742.78125,41634.31640625,115117.3515625,233126.671875,427969.625,467320.75,448946.1875,410029.59375,300737,345830.6875,189545.140625,221945.859375,612136,1,"DMSO",0.990233695161495]
[80.0180527642667,499.211949157714,0,0,0,36984.515625,15113.365234375,22182.525390625,14788.6201171875,38748.59765625,43187.17578125,44727.65625,52167.3984375,14580.1279296875,22722.0546875,35401.53515625,50083.23046875,56127.1953125,53173.84765625,55529.48828125,40927.375,46858.5390625,30751.970703125,33595.28125,65003.41015625,1,"bp|O18 isotope #1",0.965850068103523]
[258.085142164844,501.4718460083,0,0,0,25786.142578125,16060.5234375,17251.25,15815.255859375,43733.921875,44124.796875,51197.1640625,54687.0625,25600.57421875,22893.5546875,32370.212890625,47216.3203125,39677.34375,34667.0390625,31144.544921875,26630.14453125,25646.880859375,16138.6220703125,18087.443359375,40643.15625,1,"potential bp",0.978460039737501]
[158.023593422587,498.698800659179,0,0,0,10086.080078125,4127.21630859375,5521.0703125,3197.00048828125,18072.455078125,25071.27734375,23732.974609375,27535.30859375,4268.74462890625,10111.435546875,16575.19921875,32839.37890625,26707.404296875,33542.60546875,35072.97265625,26393.45703125,22928.5625,13494.9580078125,17808.6171875,34551.1796875,1,"DMSO|S34 isotope #1",0.970289612278238]
[121.036320705886,499.376097106933,0,0,0,13523.7236328125,8300.4765625,10228.6484375,6373.31494140625,21574.16796875,24339.67578125,25532.16796875,23960.60546875,11275.181640625,15391.9873046875,22778.212890625,26889.701171875,28677.171875,25757.916015625,27446.564453125,20340.9453125,21981.0859375,18706.51953125,21783.236328125,28438.349609375,1,"2M+ACN+H|S34 isotope #1",0.970440798350247]
[120.043878478544,500.599299621582,0,0,0,10588.1123046875,6625.71826171875,8108.97119140625,5879.43408203125,16295.1884765625,18790.2890625,21304.8671875,20516.068359375,10875.10546875,12267.9365234375,18096.560546875,22957.59375,19924.619140625,21703.32421875,20774.30078125,19739.998046875,18561.08984375,15671.294921875,15172.671875,23192.984375,1,"2M+ACN+H|C13 isotope #1",0.964419329965678]
[81.0131373598779,500.649549865722,0,0,0,11647.921875,10206.10546875,13280.470703125,8334.673828125,13726.1259765625,20406.171875,22428.599609375,20243.470703125,6497.80859375,11066.8505859375,14034.779296875,22916.521484375,20463.451171875,22618.86328125,18075.29296875,17965.220703125,14541.828125,14725.9580078125,12029.513671875,22865.689453125,1,"halogen (F) exchange (hydroxy)|C13 isotope #1",0.931242187501258]
[126.508783156974,498.68235168457,0,0,0,16806.009765625,8148.77978515625,10164.8505859375,6168.04248046875,20856.82421875,11687.98828125,16287.8896484375,17180.3984375,6233.0185546875,6567.5478515625,6252.95703125,14820.62109375,15487.1630859375,15293.05859375,12941.125,8958.33203125,12212.96484375,6639.91845703125,8591.5908203125,14178.73828125,1,"potential bp",0.888357349268202]
[138.014002549591,499.443252563476,0,0,0,18211.48828125,9930.0400390625,11566.841796875,7381.60400390625,13584.255859375,13650.8720703125,13768.15234375,20012.4921875,7172.93603515625,8685.94140625,10452.3525390625,11784.8056640625,14183.7314453125,13334.3466796875,12944.5810546875,12706.8720703125,12714.845703125,9746.689453125,11898.9990234375,16110.0830078125,1,"potential bp",0.942247953869977]
[157.031187907149,503.281246948242,0,0,0,8014.9033203125,1856.25952148437,3066.19116210937,1216.48876953125,11098.3271484375,12027.7998046875,14197.666015625,15205.14453125,2108.19384765625,4842.306640625,7358.84130859375,13343.2744140625,17044.826171875,16054.7587890625,13108.2373046875,9103.12890625,11399.9072265625,5740.765625,7805.27685546875,16537.978515625,1,"DMSO|C13 isotope #1",0.841845046280152]
[146.069010285959,1137.02047293526,0,2443.61254882812,0,{"v":17245612,"d":"1.72E+07"},{"v":14033278,"d":"1.40E+07"},{"v":15724151,"d":"1.57E+07"},{"v":13256062,"d":"1.33E+07"},{"v":21107708,"d":"2.11E+07"},{"v":22492738,"d":"2.25E+07"},{"v":24412980,"d":"2.44E+07"},{"v":25675512,"d":"2.57E+07"},{"v":23190878,"d":"2.32E+07"},{"v":18529114,"d":"1.85E+07"},{"v":23267150,"d":"2.33E+07"},{"v":31144866,"d":"3.11E+07"},{"v":23666304,"d":"2.37E+07"},{"v":22287482,"d":"2.23E+07"},{"v":27422586,"d":"2.74E+07"},{"v":19449084,"d":"1.94E+07"},{"v":16103153,"d":"1.61E+07"},{"v":19650650,"d":"1.97E+07"},{"v":14136473,"d":"1.41E+07"},{"v":21193568,"d":"2.12E+07"},2,"bp",0.988804826076593,1]
[129.042594969216,1137.61238025483,0,1283.8857421875,0,4085396.75,3471851.5,3895953,3045979.5,5005658.5,5267436,5931773,6076153.5,5613472,4528813.5,5743169,7685105,5337203.5,5142402,6418775.5,4543346,3951921.25,4593903,3503413.25,5417676.5,2,"minus nh3",0.990193202488784]
[147.072163537801,1136.54599609375,0,0,0,966609.1875,786889.8125,861287.75,756526.25,1164514.75,1259424.625,1397094,1432994.75,1313571.25,1033931.875,1292607.125,1702091.25,1271964.375,1222678.125,1559459.875,1066588.125,884864.1875,1098229.375,795634.1875,1209355.375,2,"bp|C13 isotope #1",0.989833769972413]
[168.050793590318,1136.6917406165,496.223754882812,680.695678710937,497.362762451171,549234.1875,537085.3125,594849.25,542621.5,564420.5,550400,570526.125,577863.4375,580499.125,548908.4375,410901,428107.1875,615356.0625,522764.125,457155.96875,554110,573849.4375,578740.8125,514301.03125,504001.84375,2,"2M+Na",0.993375151047867]
[83.0371123225956,1136.15609077785,14074.431640625,7951.43994140625,7915.18701171875,300768.59375,249282.09375,296346.8125,228210.78125,360490.0625,392218,440964.9375,452960.25,412308.96875,347522.96875,422411.84375,556948.25,411939.25,349018.125,459836.78125,317099.3125,305054.09375,356993.84375,251425.796875,426149,2,"fragment?",0.989062267493959]
[170.068845166253,1135.8217295771,612.572204589843,402.28857421875,580.00634765625,235648.125,218336.3125,245043.203125,184320.140625,294873.53125,318066.4375,388050.09375,361612.375,304141.5,292909.6875,335530.65625,440252.5625,283340.5,307610.1875,355011.53125,250370.390625,218760.546875,269499.1875,201232.984375,304006.75,2,"potential bp",0.990289623238641]
[100.063688675673,1133.74304729959,27430.40625,27930.798828125,27726.318359375,231689.265625,188993.671875,226586.453125,180194.5625,262159.3125,265317.8125,308624.65625,309053.28125,281476.5625,241700.671875,291708.4375,379624.40625,287697.03125,267126.0625,322995.6875,227868.265625,203262.921875,243809.015625,185384.84375,273619.8125,2,"formic acid",0.988651890845539]
[130.045848664259,1136.68799438476,0,0,0,202784.84375,174770.53125,188979.296875,153188.609375,256749.015625,272301.9375,296150.625,304324.78125,284310.625,231271.59375,290707,377178.6875,255537.109375,238123.265625,323765.8125,214021.359375,185695.40625,222159.9375,174122.25,255078,2,"minus nh3|C13 isotope #1",0.989990907382835]
[148.072902516588,1137.54699096679,0,0,0,83998.6015625,71655.15625,75133.4921875,71595.765625,104088.0546875,111830.2421875,122699.1328125,110631.78125,115093.8359375,101557.5234375,115791.125,152189.921875,107325.8984375,109381.734375,132244.96875,89561.34375,82811.09375,89442.625,75367.8828125,109666.7578125,2,"bp|O18 isotope #1",0.985920368828818]
[292.137843247793,1136.46749877929,0,0,0,34613.62109375,31986.005859375,42706.33984375,30478.396484375,67324.3515625,68043.0078125,73818.0078125,70211.0234375,54614.9921875,50385.60546875,57451.40625,103840.5625,65890.390625,62359.19921875,82607.734375,46849.95703125,45174.98828125,53040.2890625,33650.03515625,57070.3515625,2,"2-mer",0.973630347603191]
[476.15442235332,1137.0439880371,0,0,0,48587.77734375,41859.59375,52264.83984375,41903.33984375,52443.1171875,54725.03515625,60051.4765625,64797.24609375,47647.4375,46812.05859375,50603.66015625,75159.2109375,54179.7890625,51058.95703125,59038.7109375,46486.18359375,41741.1796875,53150.3359375,37135.16015625,47653.80859375,2,"potential bp",0.970822907107928]
[448.12988592405,1140.28348999023,0,0,0,19216.5625,16695.607421875,18802.53515625,19184.69140625,40922.8203125,42411.00390625,47951.55078125,41061.32421875,37648.390625,32946.6328125,44481.28515625,63874.2734375,35080.03515625,41147.53125,49031.25390625,32851.046875,25277.064453125,34125.7890625,19914.162109375,51410.8515625,2,"potential bp",0.973962359975931]
[330.084806967243,1136.17700195312,0,0,0,33043.859375,23037.357421875,31613.109375,28544.8203125,30248.177734375,35510.640625,40376.8984375,36706.3125,28262.9765625,26382.591796875,31301.994140625,30953.46875,33290.95703125,30053.810546875,32792.1875,29789.55078125,27482.103515625,26327.650390625,22813.76171875,27153.1953125,2,"potential bp",0.976639024593647]
[594.198804532074,1138.70099487304,0,0,0,9148.2216796875,7317.69970703125,7208.97216796875,4398.22314453125,19766.10546875,24147.1796875,24921.958984375,25089.15625,16782.533203125,15337.2666015625,24436.765625,35766.1171875,15957.8046875,20117.181640625,30601.30859375,13949.7646484375,10328.76953125,14971.87890625,9366.0703125,24256.708984375,2,"potential bp",0.955052854057066]
[131.046672485633,1137.47600097656,0,0,0,18719.763671875,15663.6376953125,16924.365234375,14340.4658203125,22260.716796875,20939.615234375,24769.94921875,25661.5859375,23234.7421875,18616.296875,26007.935546875,33755.9296875,22817.052734375,20268.28125,26879.935546875,23643.3828125,18279.865234375,21648.412109375,15700.994140625,24567.0390625,2,"minus nh3|O18 isotope #1",0.97294808333762]
[151.024227920486,1136.27049560546,0,0,0,24831.0390625,26897.0546875,31836.568359375,26000.318359375,25339.880859375,29389.275390625,27969.005859375,31192.755859375,31537.72265625,28244.44140625,18681.15234375,25647.5,26128.255859375,28994.89453125,26686.951171875,25088.759765625,30951.28515625,30354.83984375,24076.572265625,26287.197265625,2,"salt (Na<>NH4)",0.965710263072251]
[150.040221400783,1134.91049804687,0,0,0,25759.416015625,29615.76171875,31744.443359375,26225.04296875,27698.35546875,27271.962890625,30163.7578125,27458.73828125,27768.72265625,26399.279296875,21025.447265625,22322.345703125,28212.99609375,25944.025390625,24987.98828125,30752.38671875,26105.771484375,28996.337890625,27010.91796875,28560.57421875,2,"potential bp",0.97441523027592]
[171.072134311798,1137.12000732421,0,0,0,12129.25,12541.4111328125,13389.650390625,9836.767578125,14087.482421875,16590.13671875,18706.103515625,17211.603515625,16099.2109375,18294.3828125,19420.615234375,28318.09375,15664.3173828125,16054.1689453125,22637.375,14300.595703125,11894.7138671875,16081.5546875,11228.0390625,18588.685546875,2,"potential bp|C13 isotope #1",0.968884337396366]
[460.176695212033,1137.77750854492,0,0,0,15996.4365234375,9696.021484375,12315.345703125,12276.080078125,13307.744140625,20155.091796875,17985.81640625,24698.86328125,15981.2119140625,18546.666015625,16882.482421875,27535.474609375,15716.7861328125,15612.125,18616.66796875,16637.15234375,9853.34765625,18883.904296875,10796.46875,16845.654296875,2,"potential bp",0.94281811895605]
[346.05724313582,1136.54548950195,0,0,0,20229.0859375,15359.240234375,19670.38671875,15854.0654296875,21984.345703125,22025.794921875,25464.892578125,26795.228515625,26856.130859375,15902.3837890625,22331.134765625,26888.654296875,24033.955078125,15505.5341796875,24197.052734375,17601.806640625,19877.158203125,22495.76171875,15252.8271484375,21065.59375,2,"potential bp",0.959062876550766]
[169.054087155982,1136.05249633789,0,0,0,20183.568359375,19936.06640625,24093.458984375,22018.455078125,20941.794921875,24067.81640625,24164.259765625,20340.66796875,20919.90625,19610.14453125,18280.015625,19563.474609375,25791.171875,20577.380859375,19810.615234375,19692.853515625,21775.533203125,21530.974609375,19885.884765625,21907.19921875,2,"2M+Na|C13 isotope #1",0.969762846619397]
[492.126829534253,1136.54149780273,0,0,0,14291.5634765625,11837.5703125,14942.39453125,12597.9345703125,21495.591796875,16711.26953125,21702.115234375,25062.158203125,17837.130859375,13673.0087890625,18465.3125,25471.078125,17266.541015625,15558.33984375,22475.978515625,17137.3359375,13994.041015625,14641.5185546875,9253.29296875,18114.3984375,2,"potential bp",0.94663915252699]
[406.098709904853,1132.59562683105,0,0,0,0,0,0,0,8213.294921875,11433.4033203125,15570.998046875,15652.228515625,17292.224609375,12721.4267578125,15867.4677734375,24344.732421875,15520.193359375,11599.533203125,14853.0283203125,10818.0634765625,8843.3779296875,8873.1337890625,4879.39453125,9200.3056640625,2,"potential bp",0.939581427009724]
[314.107149446281,1136.60649414062,0,0,0,11007.9033203125,10261.822265625,15236.572265625,11676.0732421875,15808.310546875,16448.017578125,15999.8203125,18241.4609375,15820.912109375,15100.912109375,16795.314453125,18318.228515625,13666.94140625,16049.1142578125,23394.58203125,13012.5634765625,12713.2333984375,12536.2958984375,11092.55859375,15696.6435546875,2,"potential bp",0.939839214572345]
[457.181239326687,1136.69749755859,0,0,0,8887.0068359375,7033.99755859375,7631.99365234375,5164.9375,11600.55078125,12019.3173828125,12307.8623046875,12651.5,8807.7841796875,10509.60546875,10359.6201171875,11952.58984375,9264.8916015625,11097.7734375,22975.759765625,8523.693359375,5798.2470703125,11192.90234375,5746.31689453125,12892.4248046875,2,"potential bp",0.88341381185493]
[225.042212824308,1142.86304772418,480.105895996093,501.164031982421,604.026306152343,16053.7763671875,16323.365234375,21043.25,15781.1904296875,17996.021484375,15622.1162109375,16856.1328125,17950.404296875,15608.20703125,16950.189453125,17593.2109375,17881.033203125,19577.689453125,14698.2080078125,18320.994140625,15451.9267578125,14248.732421875,18416.205078125,14826.7001953125,15046.33203125,2,"potential bp",0.974455400609432]
[314.11984493461,1136.26399536132,0,0,0,12867.74609375,16373.2392578125,17610.443359375,13615.3046875,17777.40625,14813.38671875,17629.162109375,15967.1123046875,17256.36328125,14562.8134765625,16128.177734375,17146.005859375,18470.9453125,15226.5,17053.91796875,19964.65625,14876.9462890625,15697.869140625,13271.486328125,13070.4794921875,2,"potential bp",0.971953895707921]
[184.024576831966,1135.2575012207,0,0,0,14990.169921875,15334.8740234375,13716.8466796875,12132.11328125,16921.44140625,14893.22265625,18524.23046875,15917.654296875,16353.54296875,16554.841796875,12676.0244140625,16870.2578125,16759.37109375,15677.740234375,16862.837890625,13051.388671875,16541.76171875,15685.259765625,16019.6875,18267.30078125,2,"2M+K",0.956540469655184]
[101.066999815961,1138.10130243716,1343.42163085937,1459.41394042968,1329.455078125,7303.3232421875,5637.69970703125,7137.5615234375,5650.28759765625,8703.33203125,10526.7841796875,10602.322265625,8924.6328125,10279.0859375,8633.072265625,10942.970703125,16087.44140625,7796.7294921875,9390.8896484375,11033.173828125,7950.64208984375,8083.70947265625,8372.0908203125,7410.52685546875,10114.650390625,2,"formic acid|C13 isotope #1",0.910432053520496]
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[84.0404310936004,1136.51380557105,616.278503417968,0,0,7793.294921875,9410.478515625,7642.07763671875,6978.9033203125,12968.8525390625,11474.8564453125,9487.0703125,11654.603515625,12312.1865234375,10128.9228515625,13573.7685546875,14700.373046875,13368.2294921875,10019.162109375,15384.0986328125,11176.359375,11554.2578125,9324.20703125,10046.0263671875,11521.3662109375,2,"fragment?|C13 isotope #1",0.947206440789622]
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[214.131316221335,845.977590460526,0,0,0,3154.8837890625,2520.30444335937,2992.6240234375,0,8313.80859375,14900.2060546875,11796.287109375,7835.0146484375,12977.916015625,8677.06640625,12684.3935546875,16858.888671875,10765.7529296875,10693.5693359375,12021.3759765625,8030.5576171875,6738.72021484375,7826.6162109375,5094.06494140625,13646.265625,4,"potential bp",0.95240685639226]
[86.0860907024355,839.959802246093,0,0,0,7012.49951171875,5745.6064453125,5335.12841796875,5854.486328125,7041.3564453125,6748.2080078125,7705.13818359375,6807.767578125,7633.0625,6945.6103515625,9323.98828125,12964.40625,6578.875,9020.2578125,10790.4228515625,6494.21337890625,4369.51513671875,6138.06103515625,5121.85595703125,7599.1923828125,4,"formic acid|N15 isotope #1",0.938401077886709]
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[129.514597121,2189.07608695652,127856.5859375,129636.0390625,143579.859375,156501.921875,122286.0859375,164937.15625,154762.828125,171381.921875,148927.03125,149592.296875,166643.0625,156771.890625,167109.3125,160346.3125,160747.734375,163291.703125,150555.390625,175580.875,167005.96875,173771.671875,164733.078125,159776.546875,145522.96875,9,"potential bp",0.981743101019695]
[109.514341665829,2193.72609544836,135722.734375,133477.8125,147002.75,145313,161738.765625,151205.15625,123928.7109375,83228.078125,112181.1875,128062.75,158423.578125,115015.2578125,108880.4140625,113651.5703125,106114.5078125,110290.578125,106282.2890625,113037.0234375,102064.59375,120452.875,96039.9765625,108254.421875,113626.4609375,9,"potential bp",0.975716199653908]
[127.011835925914,2194.50869352921,103168.53125,111746.484375,114316.1796875,122969.4140625,125598.3125,123674.2109375,107720.921875,115181.9375,119141.0703125,106594.7109375,119852.3671875,118649.109375,139169.203125,121518.1796875,139871.265625,142581.921875,124057.5390625,127492.296875,129810.5078125,134491,129825.421875,121246.890625,128673.265625,9,"potential bp",0.98609863123855]
[127.011833005765,2191.83041779891,101524,108785.7109375,114316.1796875,120187.4375,125598.3125,123674.2109375,107720.921875,115181.9375,119141.0703125,115877.2734375,119852.3671875,122450.390625,107814,98358.328125,139871.265625,142581.921875,124057.5390625,127492.296875,112163.2421875,134491,129825.421875,121246.890625,123253.0234375,9,"potential bp",0.975141508566455]
[127.011833632976,2196.52476435122,103168.53125,111746.484375,114316.1796875,122969.4140625,125598.3125,123674.2109375,107720.921875,115181.9375,119141.0703125,115877.2734375,119852.3671875,107270.8046875,113353.2421875,40748.59765625,139871.265625,142581.921875,124057.5390625,127492.296875,129810.5078125,134491,129825.421875,121246.890625,128673.265625,9,"potential bp",0.907049691788994]
[108.015092356818,2193.12260105298,90544.5390625,87999.6015625,100592.8046875,103891.125,90930.2578125,88205.03125,108895,61366.94921875,79450.7734375,87728.2734375,102065.171875,81388.8828125,70755.7109375,75402.2578125,73626.4453125,69108.0859375,69360.7578125,78407.3984375,81504.2578125,93290.6640625,81336.40625,74975.4453125,74885.046875,9,"potential bp",0.967331576579733]
[266.005409973463,2192.22213612432,68585.59375,57843.05078125,54636.44140625,71485.1171875,63357,55506.875,64881.17578125,78440.21875,69399.71875,74013.6015625,75051.7421875,68362.1015625,72046.8828125,75864.796875,78645.2421875,70589.609375,66207.828125,71073.3828125,77314.640625,72549.1875,73481.71875,66287.0703125,73122.0859375,9,"potential bp|N15 isotope #1",0.975581950319122]
[265.008457772489,2192.94170346467,50171.671875,46324.515625,51585.4609375,55377.5390625,49676.3359375,46839.42578125,46233.5,60262.37890625,55989.3515625,56535.55859375,66207.8203125,54283.1484375,59020.6796875,61765.0390625,65044.27734375,55000.7578125,53559.765625,60232.8984375,59107.5234375,53654.6875,62583.28125,73119.4140625,48120.53125,9,"potential bp",0.94792379348241]
[102.042886356616,2193.46867569633,40385.62109375,37396.27734375,32885.85546875,48433.42578125,47653.3828125,38247.42578125,43587.8125,53009.2109375,57810.1640625,47147.5390625,42940.19140625,47476.3046875,51122.97265625,48253.453125,48680.734375,47091.51953125,59125.90234375,45087.328125,42202.0078125,39632.9296875,48201.0859375,55294.515625,40474.05078125,9,"potential bp",0.917650878898603]
[222.981262119764,2192.87519106657,43901.31640625,37193.13671875,41426.17578125,50938.91796875,42022.640625,43771.21875,41883.89453125,50980.35546875,49484.91796875,44247.3359375,54771.28125,48022.38671875,51316.984375,51583.7109375,55625.890625,52577.55078125,47089.14453125,51483.23046875,50131.59765625,56714.609375,53692.41796875,53067.07421875,46201.421875,9,"potential bp",0.949331311336855]
[295.957676687579,2196.47562839673,49236.87109375,40996.42578125,54505.546875,49898.3046875,50483.48046875,48173.4609375,51080.1640625,38466.89453125,49035.484375,50517.80078125,56065.234375,42230.76171875,41166.703125,41158.03125,44242.078125,44401.98828125,38434.31640625,51955.28125,47274.62109375,55149.5703125,42067.734375,42834.28515625,40783.15625,9,"potential bp",0.933384425616165]
[130.51335842576,2191.10388714334,34661.99609375,39110.75390625,38228.109375,40728.44140625,43320.46484375,37787.15625,33536.57421875,44482.01953125,40346.15625,34427.05078125,36839.3984375,37317.57421875,38581.5703125,40550.13671875,50949.9921875,48296.87109375,34624.859375,42453.625,41951.80078125,44641.45703125,49452.1484375,45820.3203125,38282.4296875,9,"potential bp",0.925385567576402]
[101.026586965863,2370.65520974864,{"v":15415630,"d":"1.54E+07"},{"v":15431963,"d":"1.54E+07"},{"v":15265126,"d":"1.53E+07"},{"v":16618690,"d":"1.66E+07"},{"v":15444970,"d":"1.54E+07"},{"v":15354357,"d":"1.54E+07"},{"v":14689427,"d":"1.47E+07"},{"v":15692765,"d":"1.57E+07"},{"v":15968595,"d":"1.60E+07"},{"v":15275054,"d":"1.53E+07"},{"v":16217496,"d":"1.62E+07"},{"v":15838961,"d":"1.58E+07"},{"v":16174893,"d":"1.62E+07"},{"v":15891598,"d":"1.59E+07"},{"v":14950989,"d":"1.50E+07"},{"v":14921048,"d":"1.49E+07"},{"v":15316492,"d":"1.53E+07"},{"v":15612115,"d":"1.56E+07"},{"v":15894279,"d":"1.59E+07"},{"v":16513534,"d":"1.65E+07"},{"v":15844128,"d":"1.58E+07"},{"v":16407118,"d":"1.64E+07"},{"v":15495130,"d":"1.55E+07"},10,"bp",0.857208663209803,1]
[166.005409494112,2372.61781377377,4872362.5,4727090.5,4907040,5244628.5,4785447.5,4906411.5,4620119.5,4926870,5095879,4805565,4971285.5,4843240.5,5291242,5242323,4634908,3854035.5,4788612,4715724.5,4900693,4954086.5,5014833,5322237,4569071,10,"potential bp",0.870979671912723]
[167.008620445073,2372.45348590353,151026.6875,177243.1875,142262.984375,217646.96875,184385.328125,153712.140625,172313.78125,215248.78125,230164.453125,169279.640625,182728.8125,232119.109375,256385.703125,248938.1875,184142.4375,213563.203125,201425.53125,227644.15625,227371.515625,235256.03125,243122.09375,245554.15625,228677.015625,10,"potential bp|C13 isotope #1",0.838165476582262]
[119.058209777641,1100.75826362941,2214.70141601562,2868.7568359375,2416.13354492187,4042993.25,3578339.5,3642338.5,3131786.5,{"v":10892889,"d":"1.09E+07"},{"v":11427369,"d":"1.14E+07"},{"v":11418000,"d":"1.14E+07"},{"v":11855180,"d":"1.19E+07"},{"v":13781599,"d":"1.38E+07"},{"v":12280989,"d":"1.23E+07"},{"v":12726862,"d":"1.27E+07"},{"v":16518531,"d":"1.65E+07"},{"v":12939550,"d":"1.29E+07"},{"v":12196151,"d":"1.22E+07"},{"v":14233902,"d":"1.42E+07"},{"v":11274540,"d":"1.13E+07"},{"v":10584324,"d":"1.06E+07"},{"v":10921589,"d":"1.09E+07"},{"v":10430188,"d":"1.04E+07"},{"v":12712035,"d":"1.27E+07"},11,"bp",0.990705000725878,1]
[133.037386602042,1099.22783096976,981.129577636718,1919.20190429687,1411.63952636718,1002776.25,813355.4375,920226.6875,724174.0625,1426968.75,1547292.25,1560251.75,1610131.75,1503599.5,1384095.125,1769247.125,2261591,1561407.75,1486832.125,1736301.25,1253693,972497,952859.375,957542.125,1804725,11,"oxidation>H2O elimination",0.98980132913622]
[101.047630098422,1098.60218346637,4761.73486328125,4271.76123046875,3496.5224609375,390009.6875,350071.1875,353323.75,294145.53125,998413.3125,1119132.375,1071365,1124959.375,1331888.875,1123171,1224480.125,1602343.5,1162263.875,1154849.125,1353645.5,1080061.25,1003910.75,1056657.25,923206.5,1237206.75,11,"minus h2o",0.991182318536608]
[113.058901274457,1105.97550659179,0,0,0,259018.515625,217502.796875,226500.484375,190195.75,850754.625,1017882.0625,1082733.125,1104222.25,967795.5625,894412.6875,1550305.375,1562388.5,932286.5,1015456.6875,1418803.625,872135.3125,494085.75,784271.5625,452707.5,1341641.875,11,"fragment?",0.987415130452555]
[73.0528023599875,1100.64261527683,14214.8505859375,13125.744140625,11964.716796875,338526.90625,310060.71875,309691.75,257340.53125,867982.9375,913296.875,921030.0625,976137.8125,1101508.5,957627,1046971.625,1315894.875,983091.1875,957909.9375,1164308.5,919694.125,867851.75,889414.5,781840.1875,1014986.75,11,"formic acid",0.990037476224989]
[120.061414107873,1099.94150390625,0,0,0,176239.53125,159564.734375,157117.4375,133643.609375,476063.875,484154.8125,492626.875,530551.875,620260.875,532494.75,570111.375,748165.6875,562439.4375,507440.96875,605353.75,475994.15625,448837.21875,487842.84375,448173.5,558967.5,11,"bp|C13 isotope #1",0.988598190388416]
[131.069349650831,1102.7900024414,0,0,0,71164.7890625,98479.0078125,95383.171875,57388.7890625,170314.234375,117258.46875,129534.234375,155776.59375,219292.171875,199409.296875,171089.03125,212741.8125,116133.9375,109178,192393.515625,182320.109375,309584.21875,208326.59375,318352.125,161213.15625,11,"potential bp",0.977144937753242]
[87.0320857430139,1101.29131283967,1895.75341796875,1869.91198730468,2323.220703125,88054.21875,82547.234375,77767.921875,65296.82421875,116675.2890625,125067.671875,135061.328125,129805.8671875,120643.8046875,111048.484375,149627.796875,177419.765625,126912.171875,119981.15625,134229.09375,99140.96875,71899.4453125,75084.2421875,72253.015625,154646.234375,11,"methanol",0.985178805889826]
[379.087614523011,1096.13938140869,0,0,0,0,0,0,0,47544.0390625,66375.3828125,71123.5390625,76649.3203125,98173.6953125,90835.6328125,102816.15625,132860.65625,94535.5,64503.75390625,90591.8203125,60373.42578125,52990.1796875,48491.38671875,27813.314453125,66908.9609375,11,"potential bp",0.97089496123421]
[121.062239196266,1100.00149536132,0,0,0,19487.404296875,17501.638671875,17391.93359375,13885.49609375,52036.9140625,54212.8203125,55725.70703125,58834.15625,68752.5234375,67746.3046875,66775.015625,87871.453125,63101.76171875,60808.890625,75057.71875,54548.484375,44496.30078125,53908.9453125,47879.6875,56382.11328125,11,"bp|O18 isotope #1",0.9791293549555]
[115.026957958368,1098.90100708007,0,0,0,28148.009765625,22539.912109375,25024.998046875,20254.0546875,33472.66796875,39109.765625,43289.97265625,42882.97265625,41012.41796875,37337.95703125,52142.85546875,65710.7109375,40908.25,41200.83203125,52020.48828125,32603.8671875,21031.931640625,22830.10546875,22155.748046875,49368.828125,11,"fragment?",0.976110307822847]
[134.040590737962,1098.72650146484,0,0,0,31166.955078125,26363.3203125,31443.658203125,26748.525390625,46546.5078125,49686.90234375,52308.84375,54079.8515625,48703.81640625,42743.2265625,55252.94921875,64977.7109375,51407.8984375,45224.3828125,52985.8203125,39334.56640625,26699.845703125,26087.03125,32058.279296875,51432.23046875,11,"oxidation>H2O elimination|C13 isotope #1",0.980073781531106]
[102.05091324694,1098.39800415039,0,0,0,12292.146484375,10750.427734375,10427.10546875,10052.7353515625,35137.9453125,31974.173828125,32705.4921875,32787.66796875,39305.1796875,32644.857421875,41742,48876.04296875,32964.12890625,33170.37890625,44778.07421875,32685.25390625,29599.79296875,33145.88671875,30143.720703125,33691.578125,11,"minus h2o|C13 isotope #1",0.975349047523253]
[393.06710995739,1096.13061523437,0,0,0,0,0,0,0,12346.849609375,18567.318359375,18784.138671875,22079.970703125,19378.62109375,24580.70703125,24529.306640625,40537.34765625,25388.119140625,17140.525390625,20174.55078125,14880.26171875,13178.2763671875,9738.15625,6429.65673828125,21160.447265625,11,"potential bp",0.961664902968546]
[623.226665786817,1101.1700012207,0,0,0,4556.51416015625,5529.689453125,5155.30712890625,3735.48803710937,23636.28515625,18793.650390625,18585.111328125,18747.84375,21572.40625,17699.671875,25653.380859375,32960.859375,17385.091796875,21046.783203125,25580.23046875,21261.712890625,13243.64453125,20721.703125,12404.3701171875,21834.943359375,11,"potential bp",0.937710454142343]
[140.042242851665,1105.53600463867,0,0,0,20148.36328125,19246.61328125,21689.767578125,19219.416015625,22790.8359375,20655.61328125,20915.56640625,23899.380859375,21096.1171875,27223.080078125,25603.953125,23459.17578125,26326.314453125,18764.1875,25052.91796875,25027.427734375,22440.09765625,23609.095703125,22677.169921875,18381.064453125,11,"potential bp",0.961284206402049]
[74.0561088343959,1100.80305281929,478.657775878906,514.521850585937,485.747741699218,6983.09423828125,6063.7705078125,6327.6376953125,4891.990234375,18987.65625,21344.849609375,22557.779296875,19631.21875,26083.578125,24177.283203125,22082.345703125,27006.619140625,18800.58203125,18933.806640625,26516.724609375,19830.7265625,18290.349609375,17787.783203125,15481.486328125,22298.814453125,11,"formic acid|C13 isotope #1",0.96063263771053]
[156.053242515064,1098.33599243164,0,0,0,9563.80859375,8211.1767578125,9538.1259765625,7469.36767578125,11334.8203125,13720.9169921875,15003.125,15742.7099609375,15424.955078125,15276.8662109375,20695.501953125,23673.45703125,12483.3056640625,14768.3896484375,15337.1259765625,13342.806640625,7659.38037109375,9781.6025390625,8728.5439453125,16549.96875,11,"potential bp",0.96077089494685]
[411.090330095851,1103.25883214613,0,0,0,0,0,1695.32641601562,0,12097.5654296875,12952.55859375,14144.470703125,12989.9296875,14853.30078125,11135.4375,13875.5009765625,6717.8564453125,13044.8642578125,13264.419921875,11138.6630859375,15332.0908203125,5558.91943359375,11359.578125,6000.3056640625,12209.3037109375,11,"potential bp",0.8807109932219]
[216.006909707268,1105.12299194335,0,0,0,2381.22778320312,2330.82373046875,2684.81909179687,1253.18676757812,10999.814453125,11999.0322265625,10583.4873046875,10002.3330078125,12124.568359375,14855.955078125,14923.9736328125,9734.2451171875,13461.7001953125,12538.171875,10846.923828125,11198.27734375,11083.86328125,10404.287109375,7571.57080078125,13571.0576171875,11,"potential bp",0.934379074568485]
[190.05848221378,1101.14299926757,0,0,0,3720.4892578125,3053.9111328125,3792.30908203125,3283.95971679687,9439.341796875,11823.25,10982.86328125,12291.505859375,10012.4052734375,12822.404296875,14149.3720703125,14523.189453125,11404.642578125,11261.958984375,12349.255859375,10754.4716796875,7420.248046875,7340.4716796875,7823.12158203125,11499.9482421875,11,"potential bp",0.951410829533398]
[69.0289134880173,1100.06623840332,0,0,0,0,0,0,0,9154.24609375,9048.7275390625,8710.0869140625,10158.9453125,11911.42578125,11232.6796875,6578.3857421875,5047.9794921875,11817.0703125,10321.876953125,6008.31298828125,10778.6630859375,10815.1455078125,11949.6533203125,9424.0830078125,7125.177734375,11,"fragment?",0.981069694749473]
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[119.083008233247,921.173703002929,0,0,0,30871.265625,34459.25,27231.61328125,23923.806640625,41632.4140625,45629.3515625,43415.4296875,46526.2890625,50824.04296875,50328.73828125,42817.41796875,31580.326171875,46264.19140625,47595.625,52581.80859375,47678.8046875,39598.87890625,42331.2265625,35269.26953125,55804.3125,12,"bp|O18 isotope #1",0.985833172921294]
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[240.09397626983,1472.87299804687,0,0,0,241556.234375,236973.71875,233485.984375,194313.1875,589599.875,405635.46875,442115.65625,451034.34375,366890.90625,330971.25,509602.125,566094.5,362137.53125,383527.28125,481439.1875,468420.375,322218.46875,441423.0625,330982.34375,481868.625,13,"halogen (F) exchange (hydroxy)",0.985399361180166]
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[261.083610442838,1471.62050170898,0,0,0,106707.90625,99623.15625,105665.7578125,88842.390625,219276.96875,175540.84375,162814.65625,165861.390625,138303.078125,128948.140625,176591.078125,210008.859375,140914.625,149381.828125,190256.84375,174891.484375,121140.8671875,168706.234375,159130.859375,164179.796875,13,"2M+Na|C13 isotope #1",0.975191034411876]
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[276.054209706146,1474.24650268554,0,0,0,41112.31640625,36150.75,40026.56640625,33093.1015625,103483.546875,73254.8125,83812.8046875,80290.90625,49385.6640625,47934.98046875,94000.3984375,107942.8671875,67072.0390625,69477.8359375,103148.171875,83268.640625,52761.23828125,83278.65625,62472.62109375,86240.2890625,13,"2M+K",0.96249405541915]
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[147.052991360122,1077.24478282099,1160.24438476562,2249.57055664062,2702.08422851562,3159317.5,2790741,2773042.25,2306895.75,6992930,7475462.5,7501728,7754128.5,{"v":10401463,"d":"1.04E+07"},6626486.5,6750012.5,{"v":10275217,"d":"1.03E+07"},6378377,6450731,9613535,5162940.5,5571149,8834384,5338121.5,8278096.5,15,"bp",0.988639041126456,1]
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[148.056283455629,1076.48099365234,0,0,0,172163.953125,148794.84375,151921.25,119356.9140625,366943.53125,406554.71875,382704.3125,407023.15625,564566.875,338666.5625,354847.3125,546380.125,348292,348530.03125,523538,266684.9375,286694.90625,481594.59375,281337.9375,430242.90625,15,"bp|C13 isotope #1",0.988339269338889]
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[407.082669404777,1078.02625274658,0,0,0,0,0,0,0,56244.0390625,69341.6953125,53571.82421875,45380.515625,104142.953125,86716.6953125,59771.83203125,67971.21875,69932.7421875,58642.91015625,58412.76171875,60176.9453125,40842.37109375,65240.5390625,26234.8203125,40488.3203125,15,"potential bp",0.974970291151842]
[254.156642156784,1076.18999633789,0,0,0,37989.94921875,34570.44140625,32819.0390625,26715.826171875,46876.6328125,61985.7109375,56653.28515625,63616.69921875,53106.63671875,54422.57421875,74159.3515625,54903.82421875,62077.890625,65984.203125,59735.109375,50209.3671875,42360.0546875,49753.3359375,45255.48828125,67510.890625,15,"potential bp",0.974368151993869]
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[235.114485297925,1079.87300415039,0,0,0,18969.173828125,17717.546875,19376.30078125,15148.7646484375,34071.75,35592.5703125,35279.40234375,40108.9453125,37465.5078125,37953.8515625,47133.76171875,36943.47265625,37381.7265625,36199.93359375,36868.859375,35934.7734375,37528.4921875,41949.28515625,30420.607421875,42993.6875,15,"potential bp|C13 isotope #1",0.976248244915992]
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[106.041910280502,790.943731134588,615.804626464843,0,502.467254638671,1766.10656738281,2165.08422851562,1470.34301757812,1523.68090820312,2042.15893554687,2319.6181640625,2595.00805664062,2772.79077148437,1879.77368164062,2603.9296875,2566.72436523437,4107.693359375,1976.93566894531,2666.23193359375,3639.71923828125,2112.44653320312,1553.45397949218,1896.95727539062,1638.76513671875,2136.41186523437,16,"fragment?",0.910659697723092]
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[349.226649097134,1720.44116928998,0,0,0,0,1509.53393554687,0,0,7841.76806640625,8837.7998046875,10418.3115234375,9198.7509765625,9471.111328125,7630.49755859375,9468.9501953125,12859.8203125,7936.58251953125,6822.48779296875,11654.7080078125,6706.48291015625,6067.4599609375,9192.8974609375,5525.67041015625,11506.271484375,21,"2-mer|C13 isotope #1",0.940686151947564]
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[520.50470084786,308.415689468383,0,0,0,0,0,0,0,52263.10546875,24507.62109375,14048.0693359375,7956.2587890625,434444.03125,370424.5,479076.96875,330770.78125,426397.4375,372397.59375,399331.90625,402867.03125,408888.34375,514129.75,489596.40625,532477.25,28,"518.49+H2",0.967041523780267]
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[552.530327642676,307.623378753662,0,0,0,0,0,0,0,29623.91796875,15466.9677734375,9199.4013671875,5674.4443359375,245693.171875,190085.03125,256936.09375,200059.1875,245162.453125,205756.625,239079.71875,252754.015625,252383.4375,304778.71875,272612.4375,334923.8125,28,"549.51+H2|C13 isotope #1",0.974130967098206]
[555.521664153799,309.306125640869,0,0,0,0,0,0,0,36214.04296875,16672.189453125,8788.380859375,5642.0546875,282035.71875,208421.28125,259036.65625,221308.6875,269161.90625,169362.546875,229876.203125,250758.703125,228133.796875,307134.21875,310955.59375,283147.34375,28,"plus h2o",0.967356704050586]
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[547.53199804092,307.80493367513,0,0,0,0,0,0,0,6196.40234375,2274.75732421875,2450.28515625,0,89281.3359375,65507.5390625,87288.453125,68195.9921875,91106.6171875,73328.8203125,85875.546875,77622.484375,81961.9296875,97728.53125,92163.203125,110517.9921875,28,"545.52+H2",0.972173718870465]
[556.524999806795,308.704002380371,0,0,0,0,0,0,0,11905.5283203125,5765.50830078125,4778.6748046875,2217.60791015625,93348.484375,68860.6015625,92393.5078125,72236.671875,94195.1875,63201.078125,76094.984375,84770.21875,75896.796875,108403.609375,98064.2578125,88959,28,"plus h2o|C13 isotope #1",0.965252024562277]
[803.536045628192,305.78681564331,0,0,0,0,0,0,0,42620.34765625,36049.796875,30660.55078125,35951.11328125,91506.40625,64093.625,107289.6796875,60983.703125,48173.90625,38803.09765625,45972.921875,94742.1640625,63456.42578125,57416.30078125,89379.171875,44050.125,28,"potential bp|C13 isotope #1",0.953391898889733]
[559.493108915751,308.788187026977,0,0,0,0,0,0,0,22406.5625,9409.19140625,7296.4599609375,4599.5302734375,87210.5625,55864.34375,84733.5234375,61077.88671875,72138.1953125,60801.234375,23530.826171875,88725.484375,58732.80859375,101067.4609375,106002.2109375,64580.83203125,28,"561.51-H2",0.962369464900975]
[1076.02070522811,306.286168416341,0,0,0,0,0,0,0,0,0,0,0,51664.80078125,53055.7109375,51139.58984375,38283.12109375,46488.921875,40937.70703125,40664.734375,49054.90625,35972.1796875,102906.4453125,60159.99609375,58215.67578125,28,"potential bp|C13 isotope #1",0.93116846044477]
[648.456667131159,303.078132961107,23158.978515625,27683.830078125,24605.8671875,34392.64453125,17372.66796875,18929.271484375,23969.78125,7415.09326171875,3252.0517578125,2962.58569335937,1584.81274414062,72918.5546875,49605.84765625,76605.3046875,59161.234375,72430.234375,78465.390625,67333.9609375,68187.265625,100545.859375,66486.28125,60999.125,87383.859375,28,"potential bp|C13 isotope #2",0.965416281113348]
[512.499985201572,308.532001495361,0,0,0,0,0,0,0,13899.25,6070.9033203125,3548.50805664062,1706.37072753906,86731.609375,53422.328125,66934.265625,69884.765625,51915.63671875,44856.671875,81857.390625,46716.421875,53364.421875,98833.0546875,33141.44921875,27392.369140625,28,"510.48+H2",0.967577365426905]
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[524.499448751842,308.126314163208,0,0,0,0,0,0,0,13702.0478515625,6693.1953125,5068.421875,3190.43017578125,63471.5546875,54281.09375,76828.5703125,52497.65234375,87675.6015625,50552.6328125,54760.98046875,65888.6015625,76372.359375,76171.75,80785.90625,86794.9140625,28,"518.49+H2|S34 isotope #2",0.960883696074797]
[521.507980802988,308.516187667846,0,0,0,0,0,0,0,9498.515625,4733.10107421875,3193.01245117187,2398.82153320312,75904.3359375,50928.99609375,67241.359375,49585.2578125,78706.5703125,62688.59765625,72203.9609375,70105.4140625,72120.0859375,84035.171875,74525.5390625,82695.328125,28,"518.49+H2|C13 isotope #1",0.968027227126248]
[564.530365866349,307.718004226684,0,0,0,0,0,0,0,11862.98046875,6509.2998046875,4186.4453125,3171.25146484375,55458.4375,53455.515625,68378.1171875,40025.3046875,61238.26171875,54013.2265625,55487.875,59361.28515625,70203.7890625,69510.109375,64331.609375,78150.3671875,28,"561.51+H2|C13 isotope #1",0.96547197056749]
[505.485589912202,307.925067138671,0,0,0,0,0,0,0,13127.1904296875,6905.76611328125,3045.49731445312,0,48473.4921875,50228.96875,68428.6484375,43939.671875,61674.05859375,50019.4140625,52095.9296875,57304.81640625,62246.35546875,69094.8515625,75406.171875,71788.9140625,28,"methanol",0.962705269149859]
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[794.61697921871,308.038598632812,0,0,0,0,0,0,0,2273.96142578125,2098.8095703125,1407.06286621093,0,43105.15625,33760.84375,24781.162109375,32642.673828125,46100.36328125,72676.875,23520.396484375,22029.08203125,48324.2890625,25863.884765625,18297.818359375,34817.68359375,28,"potential bp",0.944281741964507]
[492.473351662309,308.225751876831,0,0,0,0,0,0,0,15896.5185546875,8101.9951171875,4204.84521484375,3089.16723632812,33374.41015625,54616.5234375,71798.4609375,27481.716796875,72264.390625,55672.8125,29343.48828125,59753.07421875,60656.8984375,47507.34375,63090.73046875,65618.34375,28,"fragment?|C13 isotope #1",0.968873233390851]
[578.52647041537,305.754651940387,21794.12890625,21900.978515625,25203.20703125,27371.63671875,15617.51171875,14224.373046875,18799.046875,7187.0009765625,3858.83447265625,2877.92431640625,1670.59521484375,42943.83984375,31487.869140625,72172.078125,29968.484375,57004.05078125,46759.96484375,29179.93359375,66746.2421875,71213.0390625,38053.6796875,61087.94921875,56496.75390625,28,"potential bp",0.976607351908117]
[534.520080861925,308.174403889974,0,0,0,0,0,0,0,6938.9775390625,3887.2890625,2134.078125,0,20553.388671875,44024.34765625,58861.4609375,39990.2109375,51558.3828125,53569.15625,50857.35546875,54526.33203125,58447.484375,65975.90625,56418.37109375,71356.546875,28,"fragment?|C13 isotope #1",0.9806555233829]
[606.557973458147,307.084390391474,8873.2353515625,9375.07421875,11335.8671875,10380.2939453125,5986.3134765625,5623.9755859375,7147.11181640625,5422.453125,4550.20849609375,2213.3759765625,2237.4541015625,45495.19921875,37506.203125,66409.1015625,34354.49609375,61363.875,43658.79296875,24575.42578125,62350.10546875,69637.1484375,41784.75,61344.6640625,60489.359375,28,"potential bp",0.976641330765948]
[392.282430286121,305.66240900213,1581.87817382812,1573.91564941406,1441.29028320312,0,1158.64636230468,1577.72448730468,2228.74047851562,27071.76171875,22542.001953125,19536.0546875,19550.833984375,48923.00390625,40616.08984375,56268.66015625,42368.140625,49303.05859375,29958.123046875,40408.51171875,53752.53125,42448.73046875,59951.08203125,50095.03515625,53508.9375,28,"fragment?|C13 isotope #2",0.969413461837369]
[550.495828141622,306.231872558593,15813.9873046875,17776.337890625,18678.201171875,17171.212890625,12087.3310546875,11839.466796875,14949.5595703125,11009.69140625,6919.234375,5514.60595703125,4523.19091796875,28722.22265625,29042.419921875,54041.44921875,23157.892578125,38579.85546875,33989.4765625,18301.931640625,48903.23046875,51748.98046875,25951.228515625,42741.8515625,35941.91015625,28,"potential bp",0.965041247648215]
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[370.350587582763,309.628349304199,0,0,0,2199.73388671875,1497.7578125,1448.78039550781,1974.94750976562,18068.708984375,10150.6669921875,7772.76708984375,4745.4189453125,48842.16015625,36924.18359375,53332.77734375,35363.5390625,41008.99609375,33275.4921875,31268.947265625,42857.6484375,45644.359375,33994.8671875,38820.5625,47259.96484375,28,"366.33+H2|C13 isotope #2",0.97038621288356]
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[647.619779221177,308.061732991536,0,0,0,0,0,0,0,2832.8349609375,2053.685546875,1314.755859375,0,29719.748046875,27685.2890625,39861.703125,19833.4765625,41119.1875,35797.125,22878.228515625,33817.18359375,38984.39453125,34278.453125,43349.09375,47054.22265625,28,"potential bp",0.955647226960198]
[545.5165250629,307.409134928385,0,0,0,0,0,0,0,6941.59423828125,3584.20239257812,2180.09448242187,0,32908.48046875,26932.435546875,38064.3046875,23741.279296875,34362.26953125,27318.51953125,22399.017578125,32512.52734375,32886.609375,38797.26171875,44993.8984375,41672.6953125,28,"547.53-H2",0.96197506700077]
[527.491326908506,310.10624885559,0,0,0,0,0,0,0,13458.8955078125,6605.115234375,4235.34228515625,2309.77416992187,22847.396484375,11900.0654296875,34827.7421875,18013.248046875,44418.6328125,25087.521484375,21790.41796875,42303.390625,31555.7265625,30456.41015625,40555.703125,34376.17578125,28,"methylation (-H2O)|S34 isotope #2",0.965481127866706]
[579.558535333367,307.032069614955,0,0,0,0,0,0,0,3113.25268554687,1202.16967773437,0,0,32622.6171875,19893.728515625,28772.78125,25019.970703125,27757.36328125,21656.380859375,26430.15234375,30158.591796875,31981.91796875,44304.91015625,31417.578125,38802.734375,28,"577.54+H2",0.961177591486123]
[1074.69886590265,302.518130095108,1972.86181640625,1534.72180175781,1826.26623535156,1634.65649414062,2351.75756835937,1917.81591796875,1076.20239257812,17676.890625,13749.912109375,15777.720703125,14549.0458984375,33441.46484375,27468.365234375,42643.90234375,20728.435546875,22746.669921875,19583.138671875,16941.52734375,42089.23828125,33356.90234375,24063.287109375,44235.375,37133.95703125,28,"potential bp",0.923735276936001]
[400.333954913999,310.070195007324,594.692260742187,1922.98303222656,0,1666.53173828125,972.076599121093,0,0,25253.302734375,22711.6640625,18029.888671875,12271.9267578125,21579.177734375,31818.25,41448.890625,14617.021484375,28683.431640625,16527.53515625,11990.3515625,33657.6796875,25828.677734375,22242.8828125,29430.251953125,28712.76953125,28,"398.32+H2",0.946551359874538]
[795.621274596863,307.718083699544,0,0,0,0,0,0,0,0,0,0,0,30902.416015625,18640.349609375,14273.337890625,20564.642578125,25767.4609375,40976.8671875,12963.2568359375,12968.25,26879.3671875,15195.5849609375,10826.7275390625,21838.263671875,28,"potential bp|C13 isotope #1",0.921006942396783]
[548.535826091946,308.102151724008,0,0,0,0,0,0,0,2567.66333007812,0,0,0,37574.328125,24327.451171875,36135.84375,23057.46484375,29856.796875,29557.4609375,30467.5234375,29905.66796875,30846.615234375,39701.4765625,37401.25390625,40746.94921875,28,"546.52+H2",0.956826950371775]
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[526.515324931398,308.033929007393,0,0,0,0,0,0,0,3117.76586914062,2064.86352539062,0,0,30037.72265625,10388.81640625,12436.728515625,26353.060546875,14202.517578125,8596.08203125,27842.921875,12799.203125,14683.154296875,38719.8984375,12569.63671875,8822.99609375,28,"518.49+H2|O18 isotope #3",0.944513474188938]
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[616.505948267497,306.358138020833,0,0,0,0,0,0,0,4646.84814453125,2535.52001953125,2233.25048828125,0,15903.0654296875,13225.677734375,21914.74609375,14280.6845703125,19333.81640625,13394.1220703125,11805.357421875,26360.16015625,17927.703125,20372.01953125,36078.28515625,28669.5703125,28,"614.49+H2",0.957310056415758]
[517.485706008425,307.521438598632,0,0,0,0,0,0,0,7293.212890625,4071.27001953125,2480.556640625,2762.4482421875,20448.107421875,19871.998046875,34231.19921875,13665.5810546875,28816.41015625,25742.21875,18445.84375,27418.57421875,32278.046875,21002.859375,31079.80078125,35338.2265625,28,"519.50-H2",0.954512409257269]
[588.546837403036,306.155401611328,0,0,0,0,0,0,0,3878.125,2930.89379882812,2159.12670898437,0,22437.900390625,20374.34375,25435.26171875,22545.361328125,28307.744140625,21738.810546875,15988.958984375,25756.75390625,30044.236328125,20872.966796875,29373.287109375,34961.984375,28,"potential bp",0.941469152017385]
[279.154803613804,307.243960173233,9463.2763671875,11176.373046875,10784.21484375,12521.49609375,11045.34765625,9354.9609375,9715.744140625,16128.1044921875,15817.7783203125,14172.77734375,15391.2158203125,28468.591796875,24777.59765625,29808.15625,24103.15625,33374.296875,15961.087890625,25281.771484375,29243.5390625,22590.33203125,34439,23846.498046875,25131.927734375,28,"fragment?|C13 isotope #1",0.971312201459114]
[560.495954963664,308.872749328613,0,0,0,0,0,0,0,7818.34765625,4176.5869140625,2608.00048828125,1614.34826660156,30856.9375,20613.3828125,29325.234375,19601.091796875,26027.919921875,17714.00390625,10316.265625,28260.099609375,23355.921875,33679.6015625,27864.87109375,24368.611328125,28,"561.51-H2|C13 isotope #1",0.964374008431854]
[549.511721981409,307.225940704345,0,0,0,0,0,0,0,6615.22705078125,2759.49243164062,1535.0869140625,1454.74938964843,14972.162109375,14785.818359375,22477.640625,12275.2158203125,24171.224609375,15851.6845703125,10977.439453125,21757.87890625,21028.83984375,17409.1875,25592.90234375,31201.322265625,28,"547.53-H2|S34 isotope #2",0.952605737442677]
[414.265128255424,307.320307192595,1026.03308105468,1075.515625,612.117980957031,1467.17175292968,1110.990234375,914.56396484375,928.547180175781,15014.2314453125,18093.71484375,13767.556640625,15454.109375,25457.986328125,20085.806640625,30632.70703125,20441.404296875,22909.26171875,16331.1484375,19185.76171875,30972.408203125,22232.482421875,28602.7109375,30495.919921875,28900.705078125,28,"fragment?|C13 isotope #2",0.964530416251688]
[804.539188172067,305.799688339233,0,0,0,0,0,0,0,11207.888671875,9896.275390625,9206.7587890625,9532.783203125,27047.037109375,16739.796875,30142.115234375,16734.8828125,14458.4521484375,11358.2880859375,10762.6015625,25945.458984375,16990.67578125,17141.62109375,21726.451171875,12633.4580078125,28,"potential bp|C13 isotope #2",0.929698973003681]
[583.552828222137,308.361915588378,0,0,0,0,0,0,0,0,0,0,0,25943.798828125,17663.572265625,23416.03515625,22387.9609375,22295.3203125,15614.6416015625,23304.576171875,24943.2421875,26463.1875,29891.095703125,27887.876953125,28781.158203125,28,"581.54+H2",0.947312510918604]
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[579.530164440029,305.5664789109,7470.935546875,8669.412109375,8822.873046875,9829.88671875,5932.3193359375,5951.41064453125,7372.365234375,2996.0771484375,1869.18908691406,0,0,14692.001953125,12045.0888671875,25596.46484375,13141.6708984375,20099.087890625,19239.716796875,9474.1708984375,23257.384765625,28798.810546875,14992.4462890625,21446.89453125,23225.759765625,28,"potential bp|C13 isotope #1",0.949818665471014]
[506.48915013288,307.815734863281,0,0,0,0,0,0,0,4247.33251953125,1784.58825683593,1295.203125,0,16454.28125,15115.8349609375,21424.55078125,15167.736328125,24559.12890625,17825.751953125,18493.017578125,19329.791015625,16305.0703125,27866.673828125,24543.31640625,24616.96875,28,"methanol|C13 isotope #1",0.957077820172978]
[1090.03665515707,306.152837117513,0,0,0,0,0,0,0,0,0,0,0,19017.728515625,14816.6826171875,12414.6484375,10864.611328125,14030.517578125,11541.05859375,12486.0869140625,12071.9033203125,10888.767578125,27528.349609375,21376.830078125,19744.72265625,28,"potential bp",0.911093611604086]
[618.520217374644,306.058138760653,9929.8828125,7587.6455078125,10556.103515625,6152.0498046875,10684.8671875,4210.06689453125,7042.671875,3623.50366210937,1967.37780761718,2411.1357421875,0,18427.703125,16604.8359375,22273.84765625,16215.8349609375,21940.541015625,15798.3828125,10309.5595703125,24451.400390625,18299.279296875,22930.009765625,27302.283203125,18728.0078125,28,"620.54-H2",0.932731169143172]
[642.519542278863,306.878802490234,0,0,0,0,0,0,0,3380.08203125,2465.0087890625,2531.2451171875,0,19559.25390625,16391.87109375,26885.85546875,17487.556640625,20817.244140625,16658.462890625,4858.0986328125,23909.6953125,13995.2001953125,23736.75390625,27158.759765625,23818.1015625,28,"644.54-H2",0.945635390988738]
[607.561515977339,304.875901794433,3474.44384765625,4505.9794921875,4502.572265625,5003.48388671875,3491.736328125,3213.12329101562,3279.87915039062,2671.88891601562,0,0,0,17564.74609375,15663.994140625,24489.548828125,16032.650390625,25061.04296875,20853.525390625,13937.060546875,26714.0078125,26649.921875,17656.20703125,23714.904296875,25653.63671875,28,"potential bp|C13 isotope #1",0.96217121375634]
[670.551913132248,304.532863071986,0,0,0,0,0,0,0,3000.65307617187,1236.13293457031,0,0,17854.037109375,14276.61328125,20375.4296875,12722.556640625,22045.544921875,18765.4921875,7917.1298828125,25161.21875,21396.958984375,22396.0546875,23339.37890625,25578.185546875,28,"668.54+H2",0.946122128066073]
[668.535947482128,305.843668619791,0,0,0,0,0,0,0,2716.8427734375,1455.53942871093,1225.52062988281,0,19088.30078125,14035.328125,21189.97265625,14183.279296875,20534.126953125,17441.109375,11997.15234375,23661.13671875,15550.7783203125,22448.025390625,23454.994140625,25564.072265625,28,"666.52+H2",0.966349315838037]
[1046.98688838297,306.97430889423,0,0,0,0,0,0,0,1378.31616210937,0,0,0,12033.2822265625,17149.869140625,21832.974609375,10524.9345703125,20961.794921875,21474.490234375,10928.42578125,20647.744140625,19496.7890625,22656.892578125,24144.171875,24732.009765625,28,"potential bp",0.82225731652505]
[1104.05208672745,306.019503275553,0,0,0,0,0,0,0,0,0,0,0,15135.619140625,9103.78515625,10792.13671875,10191.3564453125,8558.001953125,10856.7021484375,12743.99609375,10138.8623046875,7148.33935546875,23500.51171875,12558.216796875,12877.66796875,28,"potential bp",0.837820455692795]
[666.519974723924,304.924309363732,0,0,0,0,0,0,0,2595.40600585937,0,0,0,11556.4365234375,8287.7119140625,14366.90625,10789.75390625,13415.0078125,10384.4521484375,6232.24755859375,13352.8251953125,11533.0859375,16605.7421875,23095.421875,19100.35546875,28,"668.54-H2",0.928846587604309]
[557.529132019518,308.802154541015,0,0,0,0,0,0,0,2091.39526367187,0,0,0,17701.291015625,12729.125,17166.216796875,13773.9345703125,17394.234375,16482.3125,14681.3818359375,17096.125,16247.0068359375,23088.2578125,19255.908203125,20989.38671875,28,"plus h2o|C13 isotope #2",0.955363359454348]
[648.623603464693,307.43383026123,0,0,0,0,0,0,0,0,0,0,0,12991.4365234375,13044.3466796875,20868.095703125,9798.89453125,19161.291015625,16251.8828125,15001.5068359375,15324.4873046875,19302.6796875,15278.470703125,18129.974609375,22932.4609375,28,"potential bp|C13 isotope #1",0.887550299906119]
[570.540665699971,308.421384371244,0,0,0,0,0,0,0,2412.2021484375,0,0,0,15758.818359375,13133.861328125,17617.099609375,12194.9677734375,19265.55859375,11702.2353515625,11873.296875,16872.423828125,18231.484375,19431.642578125,19230.578125,22924.509765625,28,"methanol|C13 isotope #1",0.942424602284501]
[524.536903820857,304.804389366736,0,0,0,0,0,0,0,1815.13317871093,0,0,0,7189.93505859375,13484.123046875,14518.2568359375,6082.97119140625,12999.3642578125,10321.4541015625,8151.09228515625,18603.7265625,17823.81640625,9602.5068359375,18185.234375,22359.712890625,28,"oxidation>H2O elimination|C13 isotope #1",0.935241749863263]
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[132.024313368652,867.370947796365,1147.619140625,1041.35217285156,756.903686523437,226529.515625,228460.71875,252361.765625,168600.078125,183988.828125,207776.90625,208091.96875,211951.4375,223324.65625,202725.25,278471.75,326328.5625,211494.296875,197890.8125,283122.78125,240743.9375,365466.53125,305543.1875,314427.9375,259012.8125,41,"minus nh3",0.990991950459661]
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[151.04656992156,864.836395263671,0,0,0,100701.3984375,103424.734375,120848.7578125,82403.875,86412.3671875,95813.5546875,97040.8828125,101853.203125,99118.1796875,91183.34375,133809.234375,138597.15625,103701.78125,92990.0546875,140542.734375,116821.578125,172774.9375,150883.8125,158571.859375,122920.6796875,41,"halogen (F) exchange (hydroxy)",0.988546304388006]
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[133.027666890232,864.394799804687,0,0,0,8221.5625,8793.55078125,10049.3134765625,6364.17626953125,7535.8642578125,7539.57470703125,7736.1728515625,8287.4501953125,8826.8505859375,7093.35546875,10131.4921875,12249.681640625,8534.3837890625,7762.58935546875,10880.4794921875,9036.7197265625,13718.6240234375,10540.0546875,12233.240234375,10882.017578125,41,"minus nh3|C13 isotope #1",0.971696839602299]
[134.020171448206,865.718099975585,0,0,0,6949.033203125,6579.85986328125,7576.36962890625,4709.57373046875,6071.6005859375,5889.25537109375,6349.3857421875,7223.08642578125,7268.0556640625,5878.2099609375,7793.28173828125,9760.7705078125,6787.05419921875,7130.466796875,9775.890625,8660.279296875,10937.4248046875,10487.4443359375,9967.1650390625,7897.6865234375,41,"minus nh3|S34 isotope #1",0.96486921173326]
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[152.049926002898,865.005297851562,0,0,0,4441.0361328125,4038.337890625,4613.8134765625,3077.60424804687,3903.57202148437,4037.35107421875,4454.49267578125,4367.3916015625,4248.783203125,4141.60400390625,5254.71240234375,5914.77734375,4390.05517578125,3866.38500976562,5046.232421875,5210.65234375,6875.25,5796.77392578125,6917.1123046875,4478.3798828125,41,"halogen (F) exchange (hydroxy)|C13 isotope #1",0.945083041329457]
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[73.0528034201046,1728.78304390285,10312.1884765625,11181.9296875,10712.2705078125,310679.90625,279096.15625,276388.46875,230582.8125,479214.71875,492903.25,471174.9375,520996.96875,433733.8125,412389.5,585391.0625,652652.1875,484760.125,470243.1875,581958.6875,415361.09375,341365.59375,460189.0625,376595.34375,579965.5,43,"multi-charged (2)",0.989403900773806]
[132.089789509518,1730.25999915081,1391.32495117187,1703.99243164062,1716.55981445312,146865.421875,121710.375,131631.5,105993.5703125,402691.46875,387305.28125,409232.96875,460060.75,346184.84375,400693.1875,495666.84375,520792.125,527621.0625,478161.96875,496235.75,498950.78125,451714.375,346718.1875,435779.1875,592342.8125,43,"methylation (-H2O)",0.992699487599064]
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[212.082648713568,1727.57899780273,0,0,0,10973.8955078125,9599.4130859375,9697.1240234375,9174.224609375,16453.228515625,20097.40234375,19709.884765625,20505.345703125,14886.287109375,17037.638671875,25465.50390625,27674.20703125,16255.4228515625,18435.939453125,22139.716796875,16812.884765625,13919.8759765625,16048.0595703125,12789.8466796875,24331.5859375,43,"potential bp",0.973374372544998]
[230.057444931699,1728.04299316406,0,0,0,11291.7666015625,10766.455078125,12634.0234375,11874.94140625,17573.5234375,19800.4765625,21313.5546875,25928.412109375,18346.513671875,14661.755859375,23469.220703125,24995.11328125,17240.361328125,18746.6484375,21978.33984375,16755.322265625,15913.255859375,17763.68359375,14666.4736328125,21754.34375,43,"potential bp",0.975766285498737]
[128.094860290598,1729.33653192934,2065.57690429687,1651.61596679687,1606.81921386718,11573.4853515625,9444.005859375,9866.81640625,8931.814453125,14954.5537109375,17731.845703125,20134.720703125,20067.83984375,16450.97265625,15010.9345703125,21071.71484375,25013.912109375,16758.689453125,16589.169921875,23992.0546875,14875.267578125,12372.5986328125,15897.9580078125,11217.5068359375,19361.900390625,43,"minus h2o",0.98494161409926]
[130.082137533559,1727.96399536132,0,0,0,9437.2919921875,8007.85400390625,9125.9423828125,8270.4150390625,14872.8564453125,16313.55078125,17744.158203125,15753.8388671875,14179.423828125,14251.9794921875,19941.92578125,22432.814453125,13564.68359375,14943.3603515625,19728.01953125,12258.6826171875,12193.931640625,16008.44921875,11836.91796875,18950.40234375,43,"minus nh3|C13 isotope #1",0.97037629582879]
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[474.144222029531,268.565946960449,0,6827.8095703125,4004.974609375,0,0,7084.375,3425.82641601562,12213.533203125,11986.232421875,11536.8349609375,15935.5888671875,1384.17736816406,6169.12060546875,6066.65087890625,1178.49035644531,6307.80029296875,6107.7607421875,1161.18310546875,7617.37109375,7629.78271484375,1186.44421386718,8377.8896484375,8816.8779296875,44,"2M+Na|C13 isotope #2",0.957108772714912]
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[157.956654358192,1344.07392153532,269633.34375,267366.28125,280612.59375,762628.25,728707.6875,776506.875,700733.625,843357.25,849553.125,866360.75,863034.3125,750752.8125,769247.5625,948036.9375,1033047,778645.3125,806801.5,918023.5,764422.125,684730.0625,770892.6875,670548.0625,941867.1875,50,"sodium-formate",0.993327426564597]
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[130.995856725468,1343.76521632982,186138.703125,187943.484375,189884.140625,526147.75,539284.5,586339.6875,537994.75,610853.9375,655548.25,637720.1875,654500,602760.0625,631031.875,710166.875,734692,585071.5,610836.75,633209.9375,595702.0625,512954,615419.625,522451.0625,659343.4375,50,"2M+ACN+H",0.98662697679081]
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[293.931377524187,1345.54912533967,121056.5703125,120466.3515625,131662.1875,428537.53125,422417.5625,462605.0625,411370.71875,502830.0625,510306.46875,508663.40625,515084.75,446956.9375,443763.59375,564868.875,591496.0625,465408.65625,477791.5625,520529.28125,433631.90625,374326,440980,390122.34375,536531.5,50,"potential bp",0.984578979788912]
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[497.893526033589,1343.54390285326,20350.59375,19592.560546875,22932.5078125,158149.34375,157180.78125,175924.6875,157317.25,225580.953125,201251.59375,213132.25,209877.59375,172218.5625,158055.953125,252052.796875,291328.0625,172769.046875,201140.546875,238716.484375,173629.75,129616.2890625,179779.734375,138618.75,233782.078125,50,"potential bp",0.977103222929055]
[565.880774539584,1344.30130137567,13431.642578125,10986.7001953125,12783.2978515625,106394.1953125,100008.890625,114540.75,99110.0703125,150580.03125,140405.015625,143905.046875,149396.921875,112589.6171875,101843.9609375,173960.578125,201193.03125,117589.8125,129698.7578125,161005.6875,119043.65625,87917.0859375,101863.140625,87459.296875,162594.6875,50,"potential bp",0.980219577964282]
[633.867760805899,1343.52173913043,6547.1826171875,4854.6982421875,7168.25732421875,75946.828125,74725.296875,81595.9375,66335.6171875,104429.859375,103381.8984375,113366.1953125,105111.09375,89053.890625,76780.3515625,131912.671875,155304.734375,79634.2578125,93101.2578125,123774.90625,89479.9296875,62715.9453125,86565.09375,62649.33984375,116279.3203125,50,"potential bp",0.957169843363542]
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[198.983003142365,1339.58652662194,3914.46606445312,3779.66259765625,4763.2470703125,27203.15234375,26987.912109375,31159.173828125,26465.064453125,37799.75390625,36390.53515625,37841.40234375,38934.71484375,32176.330078125,34070.28515625,48562.71875,57593.046875,30933.06640625,38503.37890625,45298.78515625,31718.435546875,25388.0390625,32274.15234375,25948.189453125,46138.16796875,50,"potential bp",0.979677410789756]
[226.947097974798,1345.11303710937,10345.09765625,9575.8916015625,10563.4013671875,30795.34375,30535.904296875,32965.65234375,27087.263671875,39424.6015625,37560.76953125,38331.07421875,37328.33203125,31611.068359375,30385.859375,41485.8359375,45792.72265625,30763.951171875,35718.72265625,41566.17578125,32689.87109375,30190.984375,27289.76953125,29097.51171875,37046.42578125,50,"potential bp|C13 isotope #1",0.985729525819381]
[362.922022335514,1342.29174273947,4435.36767578125,3253.53247070312,3652.08862304687,15224.390625,13383.3583984375,16574.9453125,13458.2109375,18927.064453125,17516.94921875,19336.31640625,17746.310546875,15573.6337890625,16137.060546875,19417.298828125,23396.16796875,14694.6748046875,16535.359375,17065.052734375,14606.73046875,12334.439453125,14201.130859375,13269.25390625,18185.029296875,50,"potential bp|C13 isotope #1",0.964984193531865]
[131.999078804701,1337.9378343665,4496.83935546875,4476.78857421875,4655.1220703125,14032.359375,12962.93359375,13782.3115234375,13417.3076171875,17829.583984375,17592.451171875,18081.84765625,19390.013671875,15753.158203125,16411.513671875,22038.259765625,23066.560546875,16419.18359375,16235.029296875,21035.583984375,17465.056640625,13417.681640625,16575.9453125,13527.470703125,20310.201171875,50,"2M+ACN+H|C13 isotope #1",0.964091404793742]
[90.9725751607364,1344.46737538213,5772.17578125,5475.8046875,6570.81396484375,15475.94140625,14614.103515625,15831.0986328125,13201.267578125,17674.173828125,17873.810546875,17483.546875,17950.900390625,17283.939453125,15472.4765625,19236.0859375,20225.462890625,17323.123046875,17567.30859375,17687.42578125,14688.763671875,15285.5888671875,16186.287109375,13848.505859375,16985.69921875,50,"bp|C13 isotope #1",0.977561647324768]
[158.959790979961,1342.74391240658,4176.4775390625,3991.07763671875,4769.296875,11878.78515625,11938.7568359375,13373.3271484375,11221.1005859375,15258.1513671875,13337.3876953125,14399.13671875,14991.830078125,13161.3291015625,12678.927734375,16154.384765625,16852.330078125,12595.640625,12609.18359375,15313.0693359375,12082.1611328125,10938.7197265625,12525.283203125,12127.197265625,14987.806640625,50,"sodium-formate|C13 isotope #1",0.97429002231897]
[227.94789187247,1342.14825174082,3799.63159179687,3033.26489257812,3422.0576171875,9870.171875,10352.3466796875,11647.9892578125,9938.7734375,12330.3525390625,12072.255859375,13085.05078125,12833.529296875,10217.1357421875,9630.2802734375,13684.5517578125,15365.7080078125,10525.8994140625,12201.759765625,13058.0966796875,11340.609375,8883.95703125,9131.3984375,8880.296875,13578.580078125,50,"potential bp|O18 isotope #1",0.958555107137968]
[91.9735417971347,1342.92304793648,1966.16931152343,2078.89233398437,2195.60400390625,5431.037109375,4253.24951171875,5614.7548828125,5001.138671875,6123.69873046875,5853.630859375,6345.49755859375,6439.46533203125,5124.87548828125,5904.0556640625,6927.583984375,7993.31982421875,6411.60400390625,6265.43798828125,7444.505859375,4982.2275390625,3945.31103515625,6061.17041015625,5102.451171875,6369.0537109375,50,"bp|O18 isotope #1",0.97251852947405]
[704.580772651997,506.291688919067,0,0,0,0,0,0,0,401734.34375,349486.9375,254035.828125,208156.9375,2040874.125,649050,359707.34375,2019443.5,748748,575918.5,2134255.5,414585.09375,527842.8125,1570227.5,149965.140625,475247.25,51,"bp",0.965519042081963,1]
[705.585695417208,506.300378799438,0,0,0,0,0,0,0,150443.265625,134355.90625,104492.4921875,72537.9140625,821336.4375,230511.078125,135312.25,790587.625,302322.59375,234654.921875,786878.875,169318.25,197053.3125,621066.75,87345,221030.921875,51,"hydrogen",0.970730937158243]
[718.597644726547,504.061502456665,0,0,0,0,0,0,0,86977.265625,70076.140625,62141.76953125,46555.84375,486784.1875,123522.2421875,70017.0234375,464628.59375,168912.5625,145961.203125,485355.875,96018.3671875,127956.890625,357406.25,57656.35546875,143342.1875,51,"methylation (-H2O)",0.955902367144206]
[191.151929939085,1019.62972889775,406558.75,2111889.5,2133058.75,139337.015625,85790.2734375,492344.75,872577.5625,535208.125,571813.5625,585439.125,642417.0625,80660.109375,383194.90625,242717.953125,38833.640625,422495.625,402725.1875,48806.84375,426851.5625,467499.53125,68083.015625,531751.1875,315108.40625,52,"bp",0.991019583627666,1]
[129.151701569482,750.673050590183,48073.453125,444651.28125,393789.5,104532.75,83096.921875,824919.3125,561575.125,1712673.25,1961723.5,2048373,2062049.625,99717.1953125,767512.5625,742806,105178.390625,201798.296875,773572.5625,121164.40625,762961.0625,887859.375,107226.984375,701360.0625,880030.625,53,"bp",0.984035489604068,1]
[130.154962416645,749.63608982252,3118.74145507812,38039.40234375,29931.83984375,6648.34423828125,4967.79443359375,70026.1171875,45616.14453125,146689.0625,169012.8125,178714.6875,173902.359375,6183.40380859375,60297.12890625,60323.46875,6364.15771484375,77112.609375,71264.9296875,6889.0859375,62343.2890625,76038.2734375,8438.45703125,57049.5859375,81411.6484375,53,"bp|C13 isotope #1",0.982361102750005]
[294.279721778844,747.544161283052,0,0,0,0,0,1162.51037597656,0,8396.7587890625,9948.2939453125,12160.845703125,8829.8837890625,0,1508.73010253906,1503.2392578125,0,2447.25708007812,3730.50756835937,0,1385.99462890625,1998.3349609375,0,1697.43957519531,2644.7744140625,53,"potential bp",0.955162391006938]
[519.428739474476,747.89160563151,0,0,0,0,0,1802.38549804687,1122.65930175781,4678.2666015625,5068.74365234375,4814.57958984375,5036.74267578125,0,2482.67041015625,2212.2451171875,406.582427978515,2845.11669921875,3481.1943359375,0,2765.24072265625,2660.19653320312,0,2596.09326171875,3065.72290039062,53,"potential bp",0.944283536648647]
[296.276776741506,746.223432268415,0,0,0,0,0,0,0,2599.3857421875,3430.462890625,2866.67358398437,3042.04223632812,0,0,0,0,0,1122.56750488281,0,0,798.903198242187,0,0,1009.45281982421,53,"potential bp|S34 isotope #1",0.95758148009256]
[204.089570259809,827.700900268554,0,0,0,697438.4375,737854.125,784888.1875,520446.3125,1001846.3125,1171348.75,1267052.625,1258421.625,1227990.875,959657.75,1658375.125,2028673.125,1185587.5,1093826.875,1775223,1065923,816952.6875,1080444.375,718251.25,1328139.875,54,"bp",0.986206159757631,1]
[187.063028424297,828.163201904296,0,0,0,154077.578125,155656.203125,162579.609375,100643.7890625,210360.015625,256361.984375,282241.90625,263675.875,270829,205455.03125,351132.53125,411735,215469.75,232501.21875,363272.15625,226239.671875,169889.578125,211018.03125,140565.671875,273031.78125,54,"minus nh3",0.9764992632395]
[205.092785766996,828.229205322265,0,0,0,72790.859375,74050.8046875,75402.796875,46212.88671875,96092.03125,122953.78125,131799.90625,117364.9453125,117194.7421875,90691.5234375,178448.8125,221799.953125,110643.515625,109918.4921875,174936.40625,100276.875,77233.6015625,109092.828125,70560.6875,129649.6796875,54,"bp|C13 isotope #1",0.975898643944277]
[172.12088031588,829.771046514096,696.625732421875,650.241882324218,799.962829589843,62264.2421875,70203.4453125,55737.0859375,56271.734375,79923.4921875,100514.2578125,110339.03125,97404.265625,106466.8046875,93542.453125,139915.828125,152978.09375,103117.2109375,96388.3125,111856.421875,81211.125,60244.41015625,71495.9609375,55093.83984375,112689.015625,54,"fragment?",0.97950105392577]
[217.150235965145,832.821295166015,0,0,0,7719.595703125,6447.642578125,7899.8193359375,8204.484375,17495.70703125,23208.958984375,21600.359375,20370.826171875,18145.439453125,18219.033203125,29618.7265625,39295.40234375,19345.302734375,23122.1328125,29120.232421875,18411.537109375,12737.328125,12793.8037109375,13313.5107421875,30932.16015625,54,"potential bp",0.952294305995775]
[188.066246917226,828.001809692382,0,0,0,12018.1533203125,12054.6689453125,15506.0048828125,9353.6494140625,19480.095703125,21240.779296875,22864.029296875,22529.71875,20767.62890625,18267.427734375,29604.130859375,38568.95703125,19093.048828125,24136.623046875,29730.29296875,20744.046875,13848.9912109375,17035.912109375,14502.9423828125,23003.8984375,54,"minus nh3|C13 isotope #1",0.968287307197397]
[226.071324593215,828.223196411132,0,0,0,11962.7421875,16179.5703125,16110.6513671875,7895.6474609375,17701.435546875,21767.212890625,23144.291015625,19554.208984375,22237.216796875,18923.53125,29002.52734375,35461.23828125,16094.4453125,19309.615234375,27747.3359375,17722.841796875,14821.8212890625,17357.708984375,13047.9365234375,25489.5078125,54,"2M+Na",0.958674626867359]
[248.119003231349,832.79280090332,0,0,0,7481.474609375,7335.7841796875,8180.65966796875,10442.712890625,11947.05859375,15774.4599609375,15308.9921875,14180.197265625,13661.0478515625,12237.5732421875,21513.185546875,30838.97265625,15138.658203125,13163.8681640625,24031.517578125,13384.193359375,8229.857421875,12546.57421875,8217.0185546875,18997.1015625,54,"potential bp",0.965684861273496]
[248.053234846409,828.091799926757,0,0,0,7591.62744140625,9589.5859375,11847.6689453125,6879.22509765625,10356.767578125,12173.146484375,10297.306640625,10125.8232421875,14027.576171875,9234.091796875,15208.5966796875,21825.8359375,10821.017578125,10828.4404296875,19215.30078125,11379.4150390625,9890.7412109375,13539.0791015625,8881.6103515625,10585.1123046875,54,"potential bp",0.964526532019169]
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[610.129723174976,1402.21798706054,0,0,0,94921.7578125,99382.3203125,98291.265625,89198.5078125,98171.703125,109989.3046875,107276.6796875,110112.921875,99205.21875,65330.765625,117880.171875,113387.6796875,91006.5234375,109632.140625,125626.4140625,87846.34375,92267.71875,82346.78125,106997.359375,116503.265625,88,"potential bp",0.965270961143923]
[283.065605688895,1402.70900268554,0,0,0,67001.46875,59349.6484375,62804.42578125,64747.80859375,69735.921875,70041.4921875,76558.7109375,78642.71875,61651.21484375,60725.2578125,67928.546875,84592.5390625,69046.7109375,70364.171875,76472.859375,69450.125,63822.08984375,59945.74609375,64641.05859375,69460.1796875,88,"bp|C13 isotope #1",0.977029992076251]
[870.207830756752,1404.78999023437,0,0,0,40891.515625,41890.9453125,43337.6796875,38435.25,48387.62890625,44441.03515625,46655.2734375,51280.03515625,45883.08984375,34395.12109375,56638.35546875,50481.12109375,38017.8359375,45118.65625,52259.52734375,40539.6328125,45377.62890625,40537.0390625,37218.73828125,45176.9375,88,"potential bp",0.95475140683037]
[706.175599768007,1405.8544921875,0,0,0,39176.4140625,45249.296875,43042.62109375,35047.84765625,46504.5390625,40579.96875,37862.44140625,35493.6953125,41938.7421875,26571.8515625,36218.5625,42539.578125,31892.349609375,45239.25,45608.6171875,34087.33984375,38297.12109375,29594.548828125,29825.984375,36193.90625,88,"potential bp",0.952227360369746]
[284.057868663866,1404.64099731445,0,0,0,32241.291015625,32258.08984375,33082.2265625,27975.259765625,34165.29296875,35397.53515625,36788.8515625,39618.62890625,39530.5234375,31589.525390625,35204.890625,37179.92578125,32636.919921875,36364.7421875,38356.87890625,32798.2578125,33577.19921875,29796.115234375,29737.7109375,35799.12109375,88,"halogen (F) exchange (hydroxy)",0.971513740153103]
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[576.13661612829,1405.71049804687,0,0,0,21776.83984375,20283.82421875,24047.537109375,20014.005859375,21583.86328125,24380.763671875,20599.572265625,21178.31640625,20413.080078125,15573.4560546875,25530.88671875,29152.494140625,24811.345703125,22031.267578125,26181.099609375,18663.76953125,16433.6875,19752.90234375,19491.46875,25483.546875,88,"potential bp",0.923120379882086]
[544.137377894094,1408.3919921875,0,0,0,19324.10546875,20431.15234375,22204.875,18805.564453125,20487.501953125,28139.724609375,20626.65625,26220.90234375,19645.279296875,16923.578125,22483.251953125,21728.80078125,15192.6953125,21175.2109375,22746.22265625,20446.681640625,19696.029296875,18538.3515625,18403.736328125,19315.61328125,88,"potential bp|N15 isotope #2",0.868956911623897]
[550.12961513881,1407.75698852539,0,0,0,12455.66015625,10958.611328125,15781.2607421875,12001.6171875,19063.140625,26212.404296875,18134.185546875,19973.74609375,22875.29296875,16911.95703125,21177.75,23119.224609375,20818.291015625,22672.55859375,23378.09765625,17654.94921875,23376.201171875,12660.08984375,16131.0439453125,18581.732421875,88,"potential bp",0.939889208077491]
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[226.117242313548,1118.65952264694,1348.23620605468,1374.81762695312,1660.39624023437,17160.423828125,15703.3017578125,16308.607421875,11401.3828125,31556.90234375,23688.751953125,26136.548828125,17306.201171875,31551.28515625,44429.640625,0,0,42980.72265625,32460.697265625,6867.63232421875,45173.86328125,40506.84765625,39863.58984375,34807.76953125,5966.63427734375,97,"2-mer",0.961708055834756]
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[158.020343715056,608.787234351748,0,436.523559570312,0,560012,592586.25,872288.5625,615822.375,734561.3125,646658.875,743055.6875,765348.5,590298.5,239658.546875,598531.6875,543808.5625,554909.5,538783.125,568574.75,578682.375,440587.0625,408764.21875,618801.9375,549380.875,102,"bp",0.995642030926821,1]
[158.020346507264,610.841696166992,0,0,0,560012,592586.25,872288.5625,615822.375,734561.3125,646658.875,743055.6875,765348.5,590298.5,239658.546875,598531.6875,543808.5625,554909.5,538783.125,568574.75,578682.375,440587.0625,408764.21875,618801.9375,549380.875,102,"centroid artefact",0.997037083051653]
[294.058736168436,608.390298461914,0,0,0,274629.90625,324620.59375,482405.5,333058.96875,287618.8125,211382.734375,217099.234375,242440.453125,205016.296875,77566.53125,198146.984375,216885.0625,188103.6875,185445.796875,214874.828125,213853.6875,165813.296875,148668.53125,203049.84375,198817.390625,102,"potential bp",0.987910390937977]
[173.994146821307,609.932794189453,0,0,0,41539.796875,47641.1171875,71046.6015625,46440.15625,67492.515625,57624.0703125,62779.55859375,65105.8125,57068.234375,15451.9150390625,55606.421875,55230.50390625,49082.92578125,46804.796875,55378.98828125,54007.765625,32342.2109375,31526.83203125,53712.234375,46579.62109375,102,"salt (Na<>K)",0.982525753948175]
[173.994147384525,609.932794189453,0,0,0,41539.796875,47641.1171875,71046.6015625,46440.15625,67492.515625,57624.0703125,62779.55859375,65105.8125,57068.234375,15451.9150390625,55606.421875,55230.50390625,49082.92578125,46804.796875,55378.98828125,54007.765625,32342.2109375,31526.83203125,53712.234375,46579.62109375,102,"salt (Na<>K)",0.987097515734728]
[159.023552674507,608.277850341796,0,0,0,22067.861328125,28174.1796875,35916.57421875,25116.623046875,32112.154296875,26418.498046875,28536.748046875,27994.83203125,25269.341796875,10372.09765625,28277.505859375,22781.751953125,21863.130859375,22274.083984375,24406.654296875,25923.001953125,18100.259765625,10331.8154296875,23256.7734375,16487.140625,102,"bp|C13 isotope #1",0.97599119992383]
[199.046555400973,603.254797363281,0,0,0,19053.341796875,23429.154296875,35230.5234375,24284.775390625,27262.4140625,28663.37890625,28319.099609375,31587.990234375,22391.171875,10351.8359375,25951.91796875,23065.287109375,20802.50390625,19104.810546875,20958.822265625,21389.173828125,16420.22265625,15812.125,23096.75,21617.99609375,102,"2M+ACN+H",0.978976715320267]
[730.597169994781,508.76420135498,0,0,0,6563.91943359375,5219.470703125,4229.3759765625,2409.8740234375,220947.84375,180208.640625,147880.671875,98506.3984375,654929.5,621774.75,428966.0625,648901.1875,733276.25,649821.25,637977.1875,481000.40625,675878.125,575064.5625,404525.75,870895.1875,103,"bp",0.965549312330756,1]
[731.600679143622,508.369952392578,0,0,0,2930.47265625,1804.34875488281,2310.06909179687,1045.76416015625,96759.484375,81979.421875,67410.1171875,44350.03515625,270065.21875,272591.59375,173660.96875,269953.8125,310799.125,291130.75,287772.96875,209885.78125,292994.8125,230286.875,169030.265625,362988.0625,103,"729.59+H2",0.968270318797965]
[728.581384068788,509.866316945929,0,0,0,0,1206.32141113281,1106.23596191406,851.477294921875,87867.6015625,102064.9140625,84857.03125,61585.0703125,129904.796875,172874.296875,121656.9609375,126708.171875,189330.828125,158197.078125,117429.3984375,135842.34375,174836.34375,112095.6015625,97976.4296875,204749.78125,103,"double bond",0.972147478304714]
[729.585810372064,507.365566253662,0,0,0,0,0,0,0,38201.28515625,43538.4296875,34509.9921875,28424.802734375,54158.05859375,73314.4296875,50062.96875,54486.51171875,77982.875,71274.28125,52832.66015625,62367.01953125,74945.421875,46506.74609375,49895.42578125,103192.9453125,103,"731.60-H2",0.9503382706949]
[744.612271654016,505.804378509521,0,0,0,0,0,0,0,11920.6845703125,13442.998046875,8347.8466796875,8372.4990234375,39284.47265625,35930.8046875,30229.828125,46467.76953125,60037.3046875,49985.48046875,48102.40625,30399.603515625,46631.140625,38014.9921875,25057.53515625,60410.14453125,103,"methylation (-H2O)",0.92571087238324]
[745.615894989321,504.746503557477,0,0,0,0,0,0,0,7976.7431640625,6383.49169921875,0,0,20261.373046875,17452.5390625,13269.275390625,22305.64453125,27692.412109375,23246.392578125,21905.548828125,15089.654296875,25840.892578125,20396.361328125,13249.1064453125,34151.4140625,103,"methylation (-H2O)|C13 isotope #1",0.918759480218117]
[758.630376631471,503.731464092548,0,0,0,0,0,0,0,3252.39428710937,0,0,0,13795.978515625,11883.1337890625,12783.015625,17474.96875,16288.5,13764.21875,17293.654296875,10056.4443359375,15127.478515625,11684.3330078125,8628.6806640625,20662.0703125,103,"natural alkane chains",0.844835446250255]
[738.563749818788,508.693565368652,0,0,0,0,0,0,0,11114.841796875,12853.7724609375,12735.5693359375,14845.1103515625,11975.8720703125,11939.38671875,10111.955078125,12175.6494140625,14778.0556640625,13690.212890625,12864.1640625,9950.0595703125,15056.7333984375,9660.46875,12615.53515625,15832.6025390625,103,"potential bp",0.859595375835559]
[253.153515104466,1070.50649414062,0,0,0,426178.28125,396361.78125,374125.40625,307731.8125,606684.9375,741100.5625,806100.8125,776532.9375,570384.875,648041,807250.375,647070.8125,565616.125,556511.5,738225.1875,687036.3125,540874.0625,508304.4375,468510.6875,857655.6875,104,"bp",0.985310374703482,1]
[526.150986837435,1068.39450073242,0,0,0,61657.921875,62146.9375,59931.25390625,45407.125,93839.65625,100949.6796875,100926.4375,103230.859375,72479.359375,80618.53125,117619.7578125,120381.703125,75820.21875,107225.765625,102833.8984375,84765.8203125,57972.75,79194.9140625,68596.4140625,103786.3046875,104,"potential bp",0.975010265511033]
[527.154526364475,1068.67098999023,0,0,0,11836.9580078125,10827.388671875,11132.830078125,10027.5126953125,19687.349609375,20654.4375,17786.16015625,19662.841796875,15282.8740234375,15558.703125,21440.890625,25056.943359375,14886.6826171875,19332.154296875,19229.419921875,13332.7236328125,11898.4345703125,17049.310546875,12646.1103515625,24049.216796875,104,"potential bp|C13 isotope #1",0.948150250385498]
[415.170079133327,1069.64799194335,0,0,0,4095.87915039062,3736.03247070312,4158.6767578125,3936.1142578125,7514.05029296875,7288.88037109375,8201.19921875,7944.4560546875,7040.7705078125,5923.36376953125,10552.2978515625,13946.7861328125,8163.974609375,7682.2529296875,10233.23828125,6458.45751953125,4765.16748046875,6456.74951171875,4515.94140625,8663.2705078125,104,"potential bp",0.958020058077476]
[332.05074474348,1068.67998504638,0,0,0,0,0,0,0,6998.1279296875,8253.765625,6391.353515625,9709.2353515625,4643.38232421875,8320.3369140625,5601.66748046875,5083.6083984375,7679.42529296875,5590.376953125,6134.34375,6547.47216796875,6149.27001953125,5201.59619140625,6028.55615234375,5721.67626953125,104,"potential bp",0.833151306168868]
[253.153486561117,1093.92750854492,0,0,0,383650.4375,364202.96875,389970.125,290947.21875,606684.9375,741100.5625,806100.8125,776532.9375,666384.1875,648041,480981.6875,236614.21875,701888.9375,758293.5625,256182.34375,687036.3125,540874.0625,595788.625,580171.6875,857655.6875,105,"bp",0.980272420573225,1]
[240.429257482829,1794.04502105712,0,0,0,0,0,0,0,427078.21875,466964.96875,412503.96875,461442.03125,847947.1875,700642.8125,677269,645654.9375,496628.4375,453744.84375,582786.8125,411166.9375,376001.84375,613548.8125,390238.5,461234.78125,106,"bp",0.988362376935634,1]
[360.644071803251,1793.55375671386,0,0,0,0,0,0,0,133026.484375,133664.15625,130633.4609375,144947.0625,303085.4375,229079.796875,224305.796875,233233.0625,165164.75,132021.796875,197263.21875,113106.046875,121799.4375,206459.71875,105737.7578125,138765.03125,106,"potential bp",0.970960936567391]
[253.078063239099,1796.21249389648,0,0,0,0,0,0,0,36183.07421875,33696.09375,31539.568359375,38977.7421875,68631.2578125,58182.41796875,56730.67578125,56085.73828125,34813.890625,34099.26171875,52973.16796875,31740.974609375,32513.552734375,58325.24609375,37546.1875,37360.9609375,106,"potential bp",0.982388258896992]
[379.617577847603,1794.33937835693,0,0,0,0,0,0,0,11953.9833984375,10489.8232421875,9773.9150390625,10307.5908203125,21717.267578125,16251.33203125,18033.595703125,17370.767578125,13397.1708984375,11918.63671875,13224.69921875,10309.58984375,11815.0849609375,18732.3359375,9125.9091796875,9381.431640625,106,"potential bp",0.959490409519989]
[253.412539313016,1794.34438323974,0,0,0,0,0,0,0,10658.892578125,11716.060546875,11077.6533203125,9995.73046875,20292.111328125,18742.22265625,18439.08203125,21016.728515625,11360.4560546875,12332.5361328125,12776.310546875,10205.009765625,12169.8779296875,12519.63671875,11515.916015625,9812.0263671875,106,"potential bp",0.914756001113992]
[247.752228582427,1793.26187896728,0,0,0,0,0,0,0,8448.185546875,10137.1025390625,7181.45556640625,10308.3369140625,15897.1162109375,15797.93359375,10814.2998046875,17259.2890625,10521.2509765625,11472.0341796875,12469.416015625,9470.8564453125,8310.94921875,12194.8310546875,7709.59716796875,8538.66015625,106,"potential bp",0.946818301622781]
[219.418526437078,1794.63187408447,0,0,0,0,0,0,0,5178.90234375,4732.09033203125,4965.92626953125,6604.263671875,9369.8916015625,11875.7431640625,7349.67822265625,8250.1728515625,6499.1435546875,5288.09814453125,8089.0673828125,4480.7578125,4676.814453125,7624.787109375,5761.96142578125,7445.8271484375,106,"fragment?",0.926029441960379]
[721.287626841515,1793.75437164306,0,0,0,0,0,0,0,4311.9541015625,4724.52392578125,5615.59423828125,5423.56103515625,10947.337890625,8311.3720703125,8849.5615234375,9135.7529296875,6479.31005859375,5710.05322265625,9605.1318359375,4349.2158203125,4852.2451171875,6985.6064453125,3982.99633789062,5989.0283203125,106,"3-mer",0.915165388444787]
[372.622948907666,1794.3450012207,0,0,0,0,0,0,0,6636.26123046875,6992.4404296875,5454.70068359375,5426.16064453125,9903.82421875,7232.91796875,9031.9775390625,6721.19677734375,5005.0185546875,6109.88916015625,7771.8583984375,5332.115234375,5062.4267578125,9180.4453125,5240.19775390625,5616.42236328125,106,"potential bp",0.886327867746101]
[296.122737659146,1794.14499664306,0,0,0,0,0,0,0,3193.10815429687,3822.78198242187,5048.8974609375,4056.630859375,5755.40234375,5341.83154296875,6003.20703125,5483.462890625,4028.96411132812,4725.3408203125,5276.16845703125,3568.57299804687,3115.68603515625,5971.89013671875,4080.89477539062,3259.11865234375,106,"potential bp",0.932765651103489]
[175.095516913856,1192.78150024414,0,0,0,176948.578125,156760.078125,162322.375,116282.3125,516242.90625,562092.125,633835.3125,603687.625,434220.28125,539558.4375,840343.125,802118.3125,630252.1875,662674.1875,647069.6875,563272.8125,421175.21875,342530.0625,386203.84375,801615.4375,107,"bp",0.987346316726768,1]
[158.068962563314,1194.10347847316,636.9765625,540.390991210937,670.513305664062,35561.90234375,33898.53125,31800.169921875,23753.556640625,137090.921875,149033.640625,169169.421875,162537.953125,111716.171875,135876.453125,224938.90625,212453.9375,151345.234375,168011.609375,158500.71875,140267.84375,111797.1015625,83854.5,99987.0234375,225660.171875,107,"minus nh3",0.984655396715607]
[285.143257847775,1198.2944946289,0,0,0,29337.140625,22751.52734375,23556.787109375,16060.75390625,94383.375,104661.53125,103023.203125,110133.640625,65991.4296875,87914.9765625,155647.21875,149427.140625,94150.734375,110566.4609375,118546.703125,91257.109375,68418.5546875,61814.9140625,63750.375,133550.109375,107,"potential bp",0.982282136605683]
[197.077326632749,1190.32550048828,0,0,0,22450.107421875,25652.9609375,25187.05859375,16626.255859375,74471.796875,91043.1796875,89747.4453125,105346.9609375,57724.37109375,75499.1171875,119038.6328125,106427.2734375,103028.5625,93707.0078125,100310.265625,89581.96875,78696.9375,46767.875,51797.625,133730.4375,107,"2M+Na",0.971882815506034]
[218.089876071103,1194.9405090332,0,0,0,41300.53515625,28008.236328125,32534.412109375,22749.408203125,59958.08203125,71520.265625,71118.703125,68640.109375,58711.27734375,60125.5234375,86740.3828125,90884.203125,58781.5390625,71786.6328125,79060.2421875,53140.7890625,43548.0859375,42072.6015625,43239.8046875,86324.1796875,107,"potential bp",0.979191028992465]
[331.55411677737,1195.1118774414,0,0,0,0,0,0,0,51464.33203125,55762.859375,58466.61328125,59935.25,27464.849609375,61096.421875,57132.3203125,57391.31640625,65074.4921875,57594.4296875,56704.91015625,64443.50390625,61499.109375,53446.53515625,61981.15234375,68611.0390625,107,"potential bp",0.972955746923093]
[176.098683541279,1192.22251586914,0,0,0,7196.64990234375,6168.45654296875,5703.28076171875,4556.21240234375,21281.65625,25513.41796875,29614.37109375,26611.255859375,21200.22265625,23996.974609375,40954.078125,34155.83203125,27202.0234375,31210.67578125,29304.486328125,23988.474609375,19092.2109375,14609.3056640625,17705.61328125,35318.95703125,107,"bp|C13 isotope #1",0.976928455144169]
[243.121586532512,1192.23301391601,0,0,0,9537.8359375,8132.5302734375,8211.23828125,5208.08837890625,21998.857421875,23483.76953125,22025.583984375,23266.263671875,19295.021484375,18056,32704.875,37492.0625,20900.978515625,21124.6328125,28211.025390625,19772.5234375,15716.3798828125,15896.3671875,13447.2314453125,26181.556640625,107,"potential bp",0.979674016582322]
[213.551223714887,1197.25562286376,0,0,0,0,0,0,0,9134.6357421875,11163.7666015625,8310.0263671875,10641.2802734375,11286.560546875,11079.4736328125,10310.0166015625,9314.763671875,10593.529296875,10107.0185546875,10470.33984375,9553.380859375,9266.4326171875,15499.5009765625,12232.54296875,7669.19482421875,107,"potential bp",0.956662575109829]
[286.146449411479,1198.52448730468,0,0,0,3476.33520507812,2578.46899414062,2620.68237304687,2201.41430664062,8496.30078125,11663.5107421875,10737.193359375,10339.7119140625,8387.2373046875,11058.5224609375,12730.8115234375,14144.2900390625,9738.19140625,10178.7265625,12386.8701171875,10615.873046875,7920.673828125,7745.07861328125,6864.93115234375,11296.84375,107,"potential bp|C13 isotope #1",0.965872830575065]
[147.547592166663,1192.37098388671,0,0,0,6651.95849609375,5895.81982421875,5495.728515625,4239.13525390625,9982.8203125,8888.1904296875,10512.125,7865.8564453125,4156.677734375,9417.7236328125,11534.3193359375,8367.6591796875,9228.3466796875,9288.6396484375,7571.08984375,9140.15234375,7796.5263671875,3866.88940429687,5566.11572265625,10136.275390625,107,"fragment?",0.942974258156228]
[159.072175794001,1192.56499023437,0,0,0,1819.64611816406,1797.96069335937,1709.08996582031,1278.12890625,7866.5595703125,7004.39892578125,5780.265625,7629.96337890625,5528.62548828125,6360.36865234375,8734.830078125,8607.4765625,6654.1640625,7481.837890625,7416.890625,5586.47216796875,4988.84912109375,4361.552734375,4756.9072265625,8497.8154296875,107,"minus nh3|C13 isotope #1",0.956555961091928]
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[219.093144955542,1194.50600585937,0,0,0,3416.85229492187,2503.638671875,2682.26977539062,2370.716796875,4383.986328125,5118.05029296875,4332.00048828125,5591.39990234375,5504.1455078125,4672.83544921875,6372.787109375,7406.5283203125,4814.806640625,4755.18798828125,6099.0009765625,4362.619140625,3716.0537109375,4330.416015625,5393.6591796875,4083.8037109375,107,"potential bp|C13 isotope #1",0.930173910620688]
[198.08050795213,1189.30631938733,0,0,0,1824.95886230468,1681.98205566406,1901.03442382812,0,4172.392578125,5085.634765625,3186.9228515625,4680.6611328125,3269.38598632812,3701.05444335937,5862.66650390625,4576.12744140625,4869.45654296875,5263.669921875,4833.9482421875,4724.3828125,3887.5986328125,2564.7412109375,2292.47509765625,6314.62841796875,107,"2M+Na|C13 isotope #1",0.904162225850611]
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[269.092936004481,1191.55438232421,0,0,0,0,0,0,0,1793.17932128906,2011.828125,1996.87170410156,2100.40991210937,3299.96655273437,4174.23046875,2622.87841796875,3382.47924804687,3803.51391601562,3480.33813476562,3146.18579101562,3803.90283203125,3068.18481445312,1728.72021484375,2660.48193359375,2278.49755859375,107,"potential bp",0.912795231315741]
[213.051233983358,1187.69937133789,0,0,0,0,0,0,0,3282.01684570312,3039.56616210937,2558.98803710937,4113.76416015625,2198.20190429687,2180.8955078125,3359.83447265625,3291.57104492187,3073.28955078125,2837.8994140625,3303.64013671875,2691.08862304687,2880.84838867187,1996.06030273437,1644.01782226562,3993.74389648437,107,"2M+K",0.858193641018271]
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[232.141913099125,899.964303588867,0,0,0,33565.12109375,27799.42578125,28828.859375,21899.359375,115182.609375,110716.1796875,105654,86990.984375,124304.6328125,78540.328125,292571.40625,313597.09375,89938.7421875,93782.921875,290940.21875,93905.4609375,36834.17578125,99579.8046875,49639.22265625,233531.78125,110,"potential bp",0.983392814615126]
[138.087249218027,900.95304790296,0,0,0,8401.1201171875,12134.482421875,17689.123046875,0,51437.01171875,69122.1015625,71554.015625,65040.74609375,71259.7734375,51238.30078125,66422.421875,105169.890625,60273.515625,59289.76171875,95640.875,60973.98828125,52520.53515625,78536.8046875,41133.66015625,81184.9609375,110,"potential bp",0.986426287095777]
[324.105244476024,896.973001098632,0,0,0,31269.8359375,26895.912109375,29480.666015625,19388.58203125,39513.421875,56824.87109375,49235.828125,56478.2734375,41466.06640625,31023.841796875,45777.45703125,44964.82421875,38468.18359375,42214.79296875,47130.359375,33314.4296875,26334.099609375,35045.4921875,23625.26953125,51189.01171875,110,"potential bp",0.963799927795243]
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[442.075367986341,897.403796386718,0,0,0,11953.4404296875,8116.7431640625,8545.0419921875,6145.71142578125,15319.515625,17765.177734375,19594.375,20768.923828125,16384.611328125,12920.2734375,15520.6611328125,9975.9150390625,12964.828125,16231.37109375,20236.80859375,11311.7021484375,8605.947265625,14520.7841796875,9505.494140625,18938.7109375,110,"potential bp",0.958820454877303]
[159.959013243686,902.481129521909,955.699462890625,1584.4462890625,1115.46325683593,3071.42163085937,1572.83435058593,2050.2421875,1143.94409179687,14505.69921875,15210.35546875,13603.5849609375,10172.109375,8517.15625,12183.1328125,9116.1669921875,20137.0234375,12427.4169921875,12528.37109375,7694.66796875,10592.568359375,11830.880859375,8215.654296875,11786.052734375,13698.6220703125,110,"potential bp",0.958353750761172]
[143.05808948495,897.829297936481,1103.51220703125,936.296813964843,955.453186035156,7565.58056640625,5594.111328125,7335.03173828125,5341.09716796875,10287.005859375,11433.5263671875,11957.3017578125,11359.6865234375,9317.7822265625,10717.6240234375,13480.2890625,19735.701171875,11238.095703125,10098.9638671875,19354.302734375,8974.9814453125,7961.69189453125,8942.07421875,7533.234375,15515.978515625,110,"potential bp",0.948578162142016]
[162.052522275487,898.583694458007,0,0,0,6267.41259765625,4762.150390625,4834.93017578125,3324.88452148437,10723.4130859375,12499.673828125,12013.501953125,11823.5537109375,9446.1923828125,8572.66796875,13340.7841796875,18854.81640625,9170.443359375,10452.76953125,14271.30078125,7767.07373046875,6748.25,8004.85107421875,7116.7880859375,12115.1826171875,110,"potential bp",0.9053737817878]
[330.040224754178,898.141796875,0,0,0,6480.83154296875,5302.33154296875,5063.2490234375,3774.96606445312,9011.0517578125,9985.1513671875,8828.3505859375,10516.0947265625,9194.3212890625,7513.21875,11657.8564453125,10355.0087890625,8180.44580078125,7818.14599609375,16638.244140625,6515.94140625,4145.72216796875,6160.6181640625,5550.29443359375,10445.7138671875,110,"potential bp",0.952676135911888]
[412.043687302355,901.81350326538,0,0,0,0,0,0,0,11049.263671875,11938.0595703125,9030.1494140625,3997.53125,11829.7578125,10250.7392578125,10163.7275390625,6286.51220703125,7767.1259765625,13763.6767578125,8135.58251953125,11988.3896484375,9211.125,14832.3701171875,13102.3759765625,11099.810546875,110,"potential bp",0.955122401759329]
[426.028550713968,896.765698242187,0,0,0,8594.455078125,6922.9169921875,6647.01318359375,5451.98095703125,10072.07421875,10877.2958984375,14332.5068359375,10878.28125,12071.5205078125,8767.701171875,13599.111328125,11383.6787109375,8837.828125,9105.15234375,13411.6865234375,7921.35107421875,5242.74462890625,6342.2275390625,6153.4150390625,13719.2978515625,110,"potential bp",0.942122992216792]
[394.03304293421,900.64574432373,0,0,0,0,0,0,0,11650.91015625,9175.64453125,7063.912109375,4206.54248046875,10355.380859375,10972.1953125,8916.4697265625,7747.2587890625,7001.951171875,12086.62890625,6915.1845703125,10463.4931640625,8861.2548828125,12934.3212890625,10999.81640625,8507.6650390625,110,"potential bp",0.957626152786929]
[312.04454970404,901.743171243106,0,0,0,1737.37463378906,0,0,0,7508.15185546875,9195.4521484375,9604.033203125,6732.49365234375,8400.2373046875,8813.60546875,10452.2900390625,6937.94970703125,9235.4658203125,11028.5146484375,8363.501953125,9757.1201171875,8928.416015625,7547.525390625,7447.40283203125,12507.2734375,110,"potential bp",0.959879644434767]
[437.119956689377,897.254989624023,0,0,0,2886.72802734375,4060.79370117187,5125.0576171875,3850.96508789062,5409.2236328125,6777.3857421875,7983.9921875,5939.69677734375,8187.05810546875,4360.48779296875,5089.56005859375,4497.5458984375,6506.34765625,5935.923828125,11202.2470703125,5328.23193359375,3834.55102539062,5620.02783203125,4072.57861328125,9608.2138671875,110,"potential bp",0.896659575388103]
[407.088203725129,897.849591064453,0,0,0,3517.69018554687,3441.49047851562,2775.0107421875,1872.33032226562,3802.01953125,5487.22998046875,4683.01318359375,5800.671875,4192.28076171875,3019.15356445312,6149.22802734375,5714.560546875,3176.90087890625,4989.32568359375,6407.1025390625,2665.35473632812,3250.99267578125,3484.36303710937,2305.07543945312,4569.6611328125,110,"potential bp",0.865259038011391]
[246.0190949976,896.875802612304,0,0,0,3700.11987304687,2685.1796875,1896.16394042968,2001.95764160156,3626.50805664062,3836.89672851562,5017.3017578125,5287.4140625,3271.63427734375,2718.55541992187,4365.07470703125,6229.37939453125,3077.408203125,3907.36767578125,4335.5,2644.96948242187,2118.1962890625,3219.27661132812,2111.7578125,5295.06396484375,110,"potential bp",0.884908703089793]
[247.024073069809,897.188995361328,0,0,0,0,0,0,0,4022.14794921875,4303.3603515625,3579.75634765625,3310.78759765625,5145.830078125,4615.4423828125,4892.45947265625,5051.90478515625,5633.10498046875,5668.99267578125,4356.32275390625,5042.95068359375,5876.86083984375,5868.5126953125,4520.25537109375,4499.22216796875,110,"potential bp|C13 isotope #1",0.885183040720445]
[181.97766711242,2183.90302309782,732707.5625,683785.5625,777660.125,802417.375,818643.3125,792156.6875,772585.6875,462588.125,584196.625,662779.75,781887.75,584030.625,585990.5625,561841.9375,555638.4375,589566.25,603400.3125,593993.625,574915.75,607380.75,569037.1875,614092.0625,578786.1875,111,"bp",0.985661130252191,1]
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[94.036583012948,2291.86261251698,468244.5625,482689.03125,507373.96875,522499.65625,526299.5,490166.25,476582.59375,476610.46875,539385.8125,493608.90625,529274.1875,534169.9375,552529.5,795631.25,537314.625,570811.8125,498821.21875,494325.78125,497745,507656.4375,500141.96875,463806.59375,500295.84375,113,"bp",0.921339642329944,1]
[94.0365727945452,2379.30305281929,445304.4375,444640.875,425198.53125,464770.1875,435201.78125,387810,420713.28125,447454.1875,451297.6875,401974.78125,443449.09375,447278.125,433024.75,795631.25,433453.03125,447625.75,429408.3125,415987.03125,424341.78125,418698,402937.0625,415764.75,387121.1875,114,"bp",0.822523564155863,1]
[93.037831897868,1680.89216945482,690524.0625,710453.75,751373.75,773631,726419.1875,729920.6875,707906.4375,694183.6875,693416.5625,692084.6875,720885.3125,667276.25,681511.0625,694423.25,621266.0625,649447.5625,632767.4375,697041.875,709037.625,688457.0625,680162.9375,697609.625,651089.1875,115,"bp",0.82410844640557,1]
[113.551059850146,2371.09173318614,176299.625,180592.59375,201574.640625,229495.9375,199611.90625,185083.0625,211028.921875,220691.265625,234138.125,223984.703125,211568.078125,246010.578125,236894.78125,768509.25,223757.03125,224764.5,221799.90625,215792.953125,233280.828125,236947.03125,209915.25,221438.046875,196494.640625,116,"bp",0.944140437834673,1]
[173.141344452502,864.227992007606,0,0,0,0,4916.7734375,149909.734375,27859.521484375,646651,761715.0625,705344.5625,755572.8125,16859.64453125,293609.1875,271746.03125,20932.21875,347934.5,341205.96875,17956.029296875,250802.375,220573.875,12448.505859375,192903.875,338045.96875,117,"bp",0.982800360675728,1]
[174.144616395839,862.54600016276,0,0,0,0,0,7045.77978515625,0,52048.34375,60994.84375,52311.41796875,61304.2890625,0,21992.17578125,17138.09765625,2058.70629882812,21699.421875,25935.12890625,1872.02124023437,17649.814453125,15011.705078125,0,10864.2412109375,23526.716796875,117,"bp|C13 isotope #1",0.976261475147244]
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[909.540763419048,259.743815422058,0,0,0,0,0,0,0,3202.23022460937,1994.55395507812,2149.990234375,1536.17468261718,6541.0732421875,5181.39111328125,4938.78271484375,6670.736328125,5922.50048828125,5184.54638671875,5243.52734375,5637.0556640625,4985.0869140625,5206.64013671875,5646.81640625,5785.74462890625,135,"911.56-H2",0.924921854224526]
[762.565443718203,260.41766611735,0,0,0,0,0,0,0,0,0,0,0,3591.40161132812,3888.943359375,5380.6181640625,3702.51904296875,4301.17578125,4041.49829101562,4252.17919921875,4449.25830078125,4688.7685546875,5106.61083984375,5059.89990234375,6628.7353515625,135,"potential bp|C13 isotope #2",0.837490491021725]
[657.577040563529,266.761075533353,0,0,0,0,0,0,0,1681.04736328125,0,0,0,5488.0068359375,5563.05126953125,6497.84619140625,5289.9453125,6026.17138671875,5555.14990234375,5456.7841796875,6552.96533203125,6259.87744140625,6300.72900390625,6163.65234375,6604.45458984375,135,"potential bp|C13 isotope #1",0.886057039521454]
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[345.189655312077,796.890902709961,0,0,0,4104.1318359375,4609.48828125,6276.57861328125,5103.47900390625,3942.1845703125,4920.853515625,4923.12646484375,5149.55078125,4962.939453125,3339.4501953125,5231.9765625,8734.2890625,3912.29150390625,2972.36474609375,7324.6025390625,3109.21313476562,2655.78686523437,4492.3154296875,2564.44750976562,3729.0068359375,136,"potential bp",0.941884104606193]
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[232.149807691105,796.526397705078,0,0,0,1868.27172851562,1175.59887695312,2064.05981445312,1056.8828125,2418.76440429687,2223.6181640625,2960.16845703125,2817.91235351562,2369.88549804687,2114.25415039062,3417.107421875,4146.66943359375,2278.87451171875,2115.77465820312,2659.611328125,1501.18188476562,1454.57739257812,2550.73901367187,1522.54125976562,2387.37329101562,136,"de-amination|C13 isotope #1",0.878684403451207]
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[85.0765511337462,2150.38871765136,0,0,0,0,0,0,0,8280.935546875,7471.46484375,5860.78955078125,7264.93310546875,7738.4931640625,12443.880859375,8824.939453125,11545.2001953125,12059.8779296875,9284.8876953125,11155.955078125,10051.009765625,9584.2890625,7953.50244140625,9717.8681640625,14393.97265625,139,"potential bp",0.845157847665014]
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[210.097556529152,867.3052444458,0,0,0,0,0,0,0,18108.78515625,20533.380859375,20727.3046875,22884.244140625,15978.486328125,13991.6298828125,33049.72265625,46628.22265625,19365.8046875,22673.44921875,32752.408203125,10968.5810546875,5679.2099609375,7422.25830078125,7570.6396484375,28423.15234375,150,"potential bp",0.968772058055182]
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[244.081868697831,872.684701538086,0,0,0,7177.85302734375,6416.37353515625,8540.7373046875,5087.111328125,12771.90234375,9653.3544921875,11791.443359375,12291.1123046875,12461.2578125,9392.7080078125,14071.0244140625,24769.775390625,11466.7744140625,12019.39453125,22732.88671875,10135.896484375,8494.3603515625,12506.4375,10074.94921875,14006.2900390625,150,"potential bp",0.964245194416792]
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[163.046517108513,655.345495605468,0,0,0,8261.076171875,4618.80908203125,5237.72900390625,3980.17358398437,12263.4716796875,14617.9052734375,15231.2724609375,14686.59375,10957.943359375,10290.90234375,9989.775390625,8688.1064453125,7933.43994140625,6473.3076171875,9896.783203125,7316.7841796875,8700.59765625,12677.3984375,6408.44189453125,7551.662109375,161,"halogen (F) exchange (hydroxy)",0.981889030572167]
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[675.538150780884,578.448509216308,0,0,0,0,0,0,0,94398.6484375,61819.3828125,49437.2734375,52200.7421875,65238.578125,125992.1796875,135686.265625,65065.83203125,117195.15625,84638.7734375,55781.18359375,175337.671875,102574.09375,96867.7890625,130558.421875,124515.4375,162,"bp|C13 isotope #1",0.934250622115981]
[688.550345925492,574.650688171386,0,0,0,0,0,0,0,82749.8125,57531.96484375,55339.89453125,43713.9921875,84525.0234375,109528.390625,134569.03125,87034.5234375,107226.65625,90300.09375,85497.984375,150416.53125,106661.171875,143154.875,141609.640625,133053.4375,162,"methylation (-H2O)",0.945829172074597]
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[72.5245904076567,2470.5091181216,406874.3125,405121.75,403389.4375,459082.6875,402204.8125,380235,419979.1875,412151.4375,388890.34375,395331.25,434896.96875,375083.59375,400031.78125,367381.09375,401455.59375,385782.78125,379906.28125,431386.53125,385511.90625,387525.8125,364502.40625,364869.03125,397310.1875,164,"bp",0.8151642246714,1]
[122.041418328117,2403.38084876019,390275.78125,408780.59375,368084.71875,329680.46875,331554.03125,309420.6875,357435.0625,429251.5,398634.84375,410489.65625,402185.28125,385593.71875,452753.0625,427924.9375,454255.15625,398010.625,411474.65625,412224.59375,421207,433440.1875,419768.65625,439866.5,411800.53125,165,"bp",0.853871679717544,1]
[166.005369535976,1657.94393257472,412779.375,391703.3125,408256.34375,451905.78125,418202.90625,415473.75,409341.34375,394176.34375,399105.34375,396400.5625,416898.78125,398974.40625,388571.3125,393525.3125,397510.21875,388978.03125,380065.9375,399374.4375,403280.5625,399682.71875,380858.59375,397489.875,394871.28125,166,"bp",0.865189441375832,1]
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[361.918687025706,1349.90390943444,75328.984375,72389.3203125,83534.7109375,326931,327376.96875,357997.15625,321456.5,407416.4375,393632.625,406711.53125,418169.71875,362279.21875,351274.4375,450906.59375,451030.65625,379575.15625,384022.75,396380.4375,352688.90625,297460.03125,362068.625,308366.6875,419638.6875,167,"bp",0.973708349700833,1]
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[423.889280482341,1351.2608589504,9185.3955078125,8588.1240234375,8630.8408203125,17196.71484375,17927.85546875,17926.1796875,17071.306640625,15691.4296875,17972.064453125,18977.091796875,17301.37109375,17431.646484375,15369.5703125,18058.734375,17972.18359375,16056.8251953125,17241.453125,16390.52734375,16787.994140625,17685.9765625,14712.642578125,15660.6884765625,19726.8203125,167,"potential bp",0.959907595649415]
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[244.081913274287,860.579643698299,0,0,0,0,0,3213.68383789062,0,24662.12109375,26553.21875,29965.58984375,26615.251953125,26808.5703125,19390.041015625,35919.70703125,57981.94140625,22964.330078125,25661.505859375,36728.0703125,22102.90625,8494.3603515625,13206.6259765625,8743.0947265625,34807.3125,169,"potential bp",0.971091322485762]
[280.141858718514,864.778198242187,0,0,0,14624.361328125,15992.0859375,15201.408203125,11416.23046875,24197.279296875,22680.52734375,24052.39453125,20537.283203125,20752.228515625,14690.0791015625,29368.751953125,52041.9765625,19636.033203125,19379.01953125,40016.390625,18070.36328125,14173.4423828125,18347.609375,18685.25,26022.74609375,169,"potential bp",0.971386866648677]
[254.123740482062,862.949992932771,0,0,0,4217.5693359375,5501.6943359375,6001.5986328125,0,22671.27734375,25355.87890625,26008.515625,25593.96484375,25083.177734375,17208.3984375,30725.15625,44910.2109375,26913.9453125,27666.671875,34131.4921875,24009.115234375,6862.65185546875,12666.3310546875,9179.470703125,34860.5625,169,"potential bp",0.974928444513286]
[316.10310306475,862.86973953247,0,0,0,0,0,0,0,12462.6494140625,15691.236328125,14476.4990234375,15015.0849609375,11771.8115234375,9082.1552734375,21700.59375,28631.744140625,12860.3896484375,17316.58984375,22724.568359375,9429.267578125,4322.4033203125,8557.7880859375,5661.29541015625,22009.322265625,169,"potential bp",0.969692475285947]
[223.103260268793,868.204486083984,0,0,0,9545.626953125,7369.28955078125,8139.2060546875,6391.26025390625,9130.9296875,10989.2939453125,10477.521484375,11528.810546875,11745.0029296875,7214.94970703125,14649.61328125,25994.458984375,8753.044921875,10536.794921875,18293.63671875,8397.7734375,6493.1279296875,8514.5517578125,9980.1123046875,13921.37109375,169,"potential bp|C13 isotope #1",0.964324100699686]
[198.082844325679,860.095119476318,0,0,0,0,0,0,0,18214.712890625,20303.791015625,17972.142578125,19957.83203125,15523.578125,12107.708984375,23689.037109375,25438.30859375,16847.8984375,20828.623046875,22757.4453125,14100.5341796875,6831.9794921875,8725.671875,4539.234375,25003.033203125,169,"bp|C13 isotope #1",0.965443543280471]
[96.0687319640154,867.860343601392,4417.84912109375,4217.65478515625,4707.09033203125,9820.4541015625,8880.5322265625,9970.4169921875,7367.8955078125,13668.80078125,16497.359375,16058.80078125,21247.640625,18272.166015625,15209.9248046875,14475.0263671875,15775.025390625,20170.615234375,16759.01953125,15978.8662109375,12625.203125,11010.6875,11130.4189453125,10025.3056640625,14765.6171875,169,"fragment?",0.977474982885478]
[143.058211327855,862.638000488281,1018.46990966796,936.296813964843,955.453186035156,4965.9462890625,3825.35498046875,4059.85302734375,3865.48266601562,8320.0283203125,8094.62890625,8708.3916015625,8687.5068359375,7993.09521484375,8190.166015625,10460.734375,13296.3388671875,7170.25634765625,8385.677734375,11014.2509765625,7076.3955078125,7004.01171875,6774.0146484375,5464.34521484375,10834.0751953125,169,"fragment?",0.9443689922168]
[325.160826835647,858.434399414062,0,0,0,0,0,0,0,3742.18090820312,4642.14892578125,5123.576171875,5757.81884765625,3821.74633789062,2814.48022460937,5128.63623046875,5930.57763671875,2366.27954101562,3742.01318359375,5391.14794921875,3486.59838867187,1297.90270996093,2048.48266601562,0,4837.1552734375,169,"potential bp",0.901284214980013]
[179.069212543672,860.286852155412,0,0,0,0,0,0,0,2296.65869140625,3401.7060546875,4221.375,3811.10961914062,3658.80419921875,2431.94018554687,3694.455078125,5053.49365234375,2633.56005859375,3809.00512695312,3754.19799804687,2809.91918945312,0,1998.67077636718,0,3859.84912109375,169,"minus h2o",0.928219718689567]
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[89.5186489663317,2263.37041440217,387013.34375,405238.65625,387858.875,411832.3125,388436.1875,418483.71875,360001.875,401666.15625,390445.875,386188.4375,393723.90625,406518.65625,403115.21875,372006.8125,425014.21875,414093.8125,388481.96875,443811.84375,396984.5,413080.46875,395682.78125,397680,435155.1875,170,"bp",0.98310870485767,1]
[127.506492112566,498.610499572753,0,0,0,425715.9375,172812.84375,183740.296875,131645.109375,443800.65625,248773.84375,377935.4375,248686.96875,89731.890625,102231.9453125,196508.53125,119811.3046875,238623.765625,262798.03125,222372.078125,118030.25,169429.828125,141281.34375,175996.71875,206162.953125,171,"bp",0.981825083814452,1]
[218.965064100048,500.185398864746,0,0,0,154138.484375,49016.45703125,51607.37890625,44220.53125,126680.8515625,45347.8203125,81290.2890625,46962.69921875,23938.33984375,26167.76171875,51044.59765625,23766.427734375,43089.78515625,55556.1484375,44030.98046875,23664.3125,34747.75390625,24924.083984375,27851.28125,32470.23828125,171,"potential bp",0.972416222821531]
[228.146995196907,852.998104858398,0,0,0,46449.91796875,49050.83984375,57269.04296875,33727.8671875,174087.984375,207837.671875,216960.125,200279.453125,220510.984375,102319.6875,304984.28125,443573.65625,141607.9375,164445.078125,355811.8125,151828.84375,76220.28125,176187.21875,84791.4609375,215946.8125,172,"bp",0.983135676232616,1]
[224.113203717651,851.978997802734,0,0,0,21842.857421875,20374.48828125,25951.8359375,16907.142578125,65521.9921875,74831.640625,77806.609375,70950.9921875,86331.8984375,44532.40234375,105636.0546875,156345.109375,62019.3515625,65128.765625,114087.546875,77375.109375,27762.51953125,67045.4765625,31592.42578125,102502.2890625,172,"fragment?",0.981461692673048]
[246.121122720368,850.149304199218,0,0,0,21609.685546875,13669.9033203125,13315.18359375,9201.6640625,38858.08203125,47284.23046875,47327.6484375,45804.76953125,38562.01953125,48779.08203125,71394.9296875,74914.5234375,49464.2265625,51513.52734375,49677.89453125,40006.89453125,28326.353515625,28105.384765625,37853.54296875,65191.8828125,172,"potential bp",0.97820716449449]
[229.150268606704,852.705001831054,0,0,0,6291.09130859375,4988.20654296875,6908.42529296875,4639.9501953125,17022.9921875,17225.13671875,18915.4453125,17835.833984375,19003.171875,10014.7109375,23446.955078125,34101.47265625,11409.126953125,15523.3935546875,30279.552734375,14341.892578125,7678.7373046875,13363.9365234375,8260.1455078125,18635.853515625,172,"bp|C13 isotope #1",0.96830156449296]
[242.126194102404,853.881896972656,0,0,0,10021.69921875,7010.38427734375,7078.29052734375,4198.4091796875,13594.3564453125,14884.525390625,15981.259765625,15416.7958984375,12006.99609375,12947.7998046875,21432.4921875,27450.62109375,11846.6259765625,16486.14453125,15730.61328125,10675.70703125,10644.5712890625,9783.8935546875,13288.158203125,19569.666015625,172,"oxidation>H2O elimination",0.967856051535595]
[478.242803768963,850.052334255642,0,0,0,0,4386.86328125,3761.1533203125,0,6295.15234375,8039.47509765625,8053.8720703125,7742.55322265625,6692.9189453125,5729.486328125,13085.0419921875,21103.89453125,4896.13232421875,7179.14306640625,13703.5576171875,6026.75439453125,3416.306640625,8341.48828125,5032.1474609375,10864.625,172,"potential bp",0.903083408343524]
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[363.057496783693,1046.4868774414,0,0,0,0,0,0,0,6908.27783203125,7130.0078125,7815.28173828125,6711.2275390625,6914.61181640625,5339.828125,7771.8515625,7057.21240234375,6218.6142578125,7639.873046875,8837.8125,6676.787109375,7084.74267578125,10720.240234375,9866.298828125,9574.2431640625,188,"potential bp",0.951258415110913]
[165.078717958909,840.177711123511,507.571044921875,0,0,209164.71875,178677.671875,181860.265625,346251.53125,13135.8701171875,29357.5234375,27823.6953125,35002.14453125,50075.88671875,51136,63757.17578125,44509.90625,42894.25390625,41660.375,40065.8046875,21898.16015625,71367.2734375,28531.9765625,47762.0859375,38977.73046875,189,"bp",0.978689581764573,1]
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[358.307943732486,309.759391452955,156640.46875,185194.03125,126574.875,176644.796875,152861.671875,148987.5625,154376.65625,342168.53125,264627.8125,213432.859375,187933.875,125808.6015625,142424.1875,258773.390625,99103.1796875,148374.21875,124769.875,68303.453125,227675.984375,151649.453125,126792.3203125,191912.625,124166.2421875,191,"bp",0.968638326035141,1]
[330.276663420071,311.652956755264,137078.84375,158342.171875,107096.640625,139613.75,132426.375,119292.8125,134200.3125,181366.296875,145425.359375,158083.75,117255.1640625,82294.59375,58595.07421875,132486.328125,66679.5234375,93575.609375,75148.5546875,57397.32421875,115609.2734375,87006.8359375,78722.4296875,104331.0390625,72490.0390625,191,"natural alkane chains",0.97370816999381]
[359.311328804979,309.838696023692,30762.46875,31505.712890625,22989.970703125,34770.40234375,28321.015625,28551.240234375,29003.482421875,63936.95703125,49640.140625,40316.6484375,31073.572265625,25241.203125,26659.029296875,53950.68359375,20172.056640625,32868.6484375,26443.611328125,16658.052734375,46648.53515625,38328.2265625,27825.189453125,37378.12890625,27742.044921875,191,"bp|C13 isotope #1",0.96115495825323]
[331.279933595182,312.072610606317,21614.990234375,25836.373046875,18070.513671875,20976.6953125,20026.28515625,19637.03515625,20873,32642.3515625,24023.607421875,23260.625,20061.935546875,15026.953125,17724.509765625,25102.052734375,15331.55078125,16633.4765625,15833.998046875,9941.185546875,21448.287109375,15970.0830078125,15243.08984375,23047.626953125,13280.93359375,191,"natural alkane chains|C13 isotope #1",0.964066521876264]
[123.079654128053,370.903086786684,340609.21875,298118.28125,310774.8125,337383.25,303956.96875,287268.78125,287720.59375,245047.046875,252215.046875,282824.125,281449.0625,253153.03125,241087.1875,274705.21875,223973.296875,280996.28125,247343.4375,259663.109375,256952.4375,264804.28125,267868.9375,258432.546875,259254.296875,192,"bp",0.967522956861857,1]
[124.082930200686,369.967216159986,16004.5947265625,14825.72265625,17638.900390625,16599.609375,17725.037109375,15846.8984375,14782.556640625,12156.486328125,12366.19140625,14336.6015625,14301.0576171875,11387.4814453125,13876.224609375,16075.5458984375,12406.521484375,11998.052734375,11890.4345703125,14299.306640625,11194.0693359375,16074.068359375,13019.4287109375,14335.498046875,10813.69921875,192,"bp|C13 isotope #1",0.917336062448767]
[687.482100424306,353.050373077392,0,0,0,0,0,0,0,79906.6796875,34726.5703125,27325.708984375,20800.849609375,109691.9296875,163952.75,227402.390625,97561.6015625,187217.625,147390.5,116268.421875,327148.3125,190420.09375,143498.296875,268174.0625,179103.40625,193,"bp",0.969495221543532,1]
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[688.485487663888,352.857995986938,0,0,0,0,0,0,0,28940.55859375,13791.1806640625,10758.7119140625,9174.162109375,41940.68359375,59165.66796875,87744.96875,40712.6796875,65633,55028.81640625,49716.1640625,112432.6953125,69169.8984375,59337.67578125,89298.4453125,69362.46875,193,"686.47+H2",0.96686398788272]
[689.49847629718,353.243684768676,0,0,0,0,0,0,0,9453.515625,6342.7548828125,3895.58081054687,3509.96264648437,22407.359375,34470.265625,43200.703125,18569.662109375,38865.65625,33056.3515625,19091.984375,61444.3046875,36872.23828125,20809.654296875,32964.06640625,24268.521484375,193,"double bond",0.972087699711917]
[717.529040744459,356.307247161865,0,0,0,0,0,0,0,10587.7314453125,6704.70849609375,10370.4140625,7921.57373046875,33891.08984375,42843.3984375,48718.15234375,28832.65625,49803.203125,41281.75,37423.06640625,58919.09765625,41072.66796875,32459.84765625,33967.68359375,27388.095703125,193,"potential bp|S34 isotope #2",0.959889752216745]
[714.537382382691,352.898372650146,0,0,0,0,0,0,0,11912.7841796875,10189.7421875,11481.3037109375,6022.14892578125,35100.15625,36733.09375,45892.74609375,35693.17578125,46364.87109375,41552.6875,35753.9453125,47125.9296875,46202.72265625,43346.16015625,45285.33984375,56293.4453125,193,"potential bp|C13 isotope #1",0.965641195995487]
[659.451910415886,355.633937835693,0,0,0,0,0,0,0,10072.939453125,5960.74267578125,6691.07568359375,4249.525390625,18927.830078125,15793.794921875,22733.9375,15036.7490234375,21439.15625,16911.29296875,21807.23828125,35802.9921875,25654.376953125,26430.56640625,31678.609375,21112.27734375,193,"natural alkane chains",0.957343845731934]
[643.455876797382,352.760499954223,0,0,0,0,0,0,0,8941.142578125,4148.2275390625,3907.966796875,2466.18774414062,5265.5791015625,15298.2041015625,24885.013671875,8460.46875,15843.1318359375,16434.361328125,9698.6552734375,28961.072265625,19851.421875,11583.7763671875,27312.943359375,21109.68359375,193,"645.47-H2",0.93664524709674]
[690.50233078115,354.332935333251,0,0,0,0,0,0,0,5450.1884765625,2253.84057617187,1780.84484863281,1409.25256347656,10157.99609375,12607.9619140625,18664.587890625,7380.0419921875,15968.90234375,15288.9912109375,10757.4677734375,26729.306640625,15142.056640625,8445.1904296875,14650.1884765625,10908.6044921875,193,"688.49+H2",0.939151555907745]
[718.533011140894,357.198125839233,0,0,0,0,0,0,0,7775.529296875,2975.80883789062,2483.337890625,2552.08032226562,15155.2431640625,21095.923828125,22095.392578125,13668.4599609375,21835.12109375,19359.048828125,15465.814453125,25698.798828125,19231.640625,14271.89453125,19228.869140625,12906.3916015625,193,"potential bp",0.947940361288557]
[685.467548694516,354.273999023437,0,0,0,0,0,0,0,5623.98388671875,2644.4287109375,2555.45532226562,0,7641.75732421875,11419.642578125,15793.833984375,7515.23681640625,13154.625,11937.658203125,6587.80712890625,22481.08203125,12204.8466796875,9439.556640625,13449.556640625,12033.14453125,193,"double bond",0.948676308691428]
[660.453820352901,355.725812911987,0,0,0,0,0,0,0,4574.41650390625,2962.48486328125,1926.05126953125,1245.05822753906,6034.45458984375,5810.85693359375,7951.48681640625,6575.98388671875,7830.2890625,6245.1083984375,7319.10595703125,15515.171875,8739.75390625,9748.201171875,12692.18359375,8800.8134765625,193,"natural alkane chains|C13 isotope #1",0.901773182507016]
[644.458595174461,352.868560791015,0,0,0,0,0,0,0,4249.3193359375,2007.23266601562,1196.56140136718,1260.76586914062,2396.06518554687,4974.81396484375,6591.78662109375,4089.30126953125,6339.6328125,6723.69580078125,6028.38232421875,12430.0185546875,8341.2314453125,3631.25830078125,8214.484375,10220.5546875,193,"645.47-H2|C13 isotope #1",0.925617755345042]
[645.473156220751,355.860537015474,0,0,0,0,0,0,0,2743.97021484375,0,0,0,4202.201171875,6379.44970703125,10370.375,5399.33447265625,6335.15380859375,6653.8837890625,5680.65185546875,11843.9462890625,5726.75244140625,5298.1357421875,8967.0087890625,6913.30029296875,193,"643.46+H2",0.905463694323991]
[686.468268803537,353.792999267578,0,0,0,0,0,0,0,2695.89208984375,1805.66333007812,0,0,3422.56225585937,5290.4111328125,6651.06884765625,0,7375.50390625,4652.28759765625,5427.3095703125,7255.513671875,6061.36572265625,0,5108.35595703125,6011.2587890625,193,"688.49-H2",0.872161005339864]
[673.505238497222,355.353830973307,0,0,0,0,0,0,0,0,0,0,0,5183.80126953125,3242.96923828125,4927.3623046875,5676.08056640625,4997.12451171875,4300.4453125,6047.44384765625,3252.12963867187,5558.67041015625,6957.701171875,6604.6923828125,5805.818359375,193,"oxidation>H2O elimination",0.835939460770294]
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[142.074126696279,1030.01983377207,3489.9111328125,3232.21533203125,3127.4677734375,199380.84375,183445.078125,183164.203125,129793.78125,55341.85546875,54497.4296875,61064.85546875,60651.0234375,58766.22265625,57551.1484375,67081.171875,68282.734375,70232.5234375,55392.9921875,74398.1484375,67287.4296875,45342.6796875,326516.40625,320160.34375,92094.1640625,194,"bp",0.990405443331766,1]
[131.058193631091,1029.39259935461,2894.0595703125,3185.66064453125,2806.57592773437,38444.94140625,36906.55859375,32290.7265625,27982.599609375,220691.84375,225652.359375,236419.5625,263671.21875,287667.1875,291093.40625,265208.90625,287727.125,319543.96875,258051.484375,267479.40625,282466.34375,282329.28125,266094,238686.53125,268059.9375,195,"bp",0.990047457036424,1]
[246.121220735232,1026.995703125,0,0,0,76304.546875,54149.625,60780.32421875,32611.6796875,188069.921875,201810.078125,230107.8125,220277.65625,170313.78125,168041.8125,246908.734375,131395.390625,167948.78125,191196,212576.8125,182708.296875,178071.046875,161383.953125,157433.140625,230181.671875,195,"potential bp",0.982536266686426]
[259.152841046788,1035.07250671386,0,0,0,48892.046875,38325.45703125,43754.78125,36237.35546875,187956.484375,179629.109375,194150.53125,199386.953125,211266.328125,197218.171875,236537.53125,116032.328125,204956.78125,177498.28125,180804.484375,203911.296875,148149.734375,166466.9375,123254.515625,186836.34375,195,"potential bp",0.978330328409658]
[259.045299075513,1032.18250274658,0,0,0,0,0,0,0,49096.5390625,60173.4296875,51496.89453125,53273.890625,83094.6953125,62157.6640625,52882.53515625,73032.375,63071.171875,49979.46875,73998.9140625,56825.0625,51957.69921875,76800.703125,62495.0078125,70570.3828125,195,"potential bp",0.982466202537852]
[292.076496704021,1027.43938827514,0,0,0,0,0,0,0,21818.0390625,20160.845703125,18203.796875,16880.474609375,24320.740234375,26588.9296875,19540.22265625,14942.7099609375,24230.9765625,28293.98046875,13940.3271484375,29737.705078125,33542.296875,30086.3359375,38309.25,22594.666015625,195,"potential bp",0.966345989853206]
[166.085142157588,1025.80270690917,0,0,0,7801.16748046875,4210.359375,3133.28637695312,2380.61938476562,14078.1337890625,16050.1025390625,20173.96875,19076.189453125,14347.4248046875,18558.80078125,36018.86328125,21733.89453125,17662.875,19478.267578125,17340.1171875,18264.001953125,15346.232421875,14258.4931640625,15588.5205078125,29947.267578125,195,"potential bp",0.975035160913897]
[236.126893443764,1033.46149597167,0,0,0,6496.10498046875,6505.46142578125,6291.283203125,4348.04345703125,14161.3251953125,11174.9453125,12524.6064453125,12176.3388671875,13999.95703125,11604.0654296875,10151.9921875,7444.74169921875,12713.0078125,12106.3447265625,7373.44482421875,13515.3564453125,11198.08984375,12470.8798828125,9705.8154296875,10114.1728515625,195,"potential bp",0.964806780538461]
[176.094617978603,1034.271194458,0,0,0,6996.80615234375,6974.14453125,6253.26123046875,5366.23828125,13537.5234375,13823.5634765625,12442.08984375,12435.5068359375,14141.7158203125,11657.1708984375,9701.1318359375,8537.4208984375,13086.505859375,11328.2412109375,8577.3486328125,12179.57421875,12581.1494140625,13703.5556640625,11783.375,9208.8291015625,195,"potential bp",0.97391818116374]
[252.084095000172,1025.32562255859,0,0,0,0,0,0,0,7894.0791015625,7752.7763671875,8296.1669921875,10489.4736328125,10493.7900390625,13233.908203125,10961.037109375,9705.1396484375,11953.12890625,10978.0576171875,8868.0048828125,11010.6171875,9840.556640625,9088.4443359375,9775.5107421875,13936.8154296875,195,"potential bp",0.957473977610448]
[132.061422917393,1031.7519958496,0,0,0,1624.39685058593,1273.65612792968,1487.42395019531,1117.62182617187,9011.1962890625,8376.3642578125,8239.361328125,9975.287109375,9840.333984375,11255.5849609375,8958.4951171875,12171.1416015625,11766.666015625,9771.9453125,10146.4072265625,12090.1201171875,10424.3974609375,9422.857421875,9188.841796875,9132.9482421875,195,"bp|C13 isotope #1",0.972351721566226]
[281.027175478832,1031.3775024414,0,0,0,0,0,0,0,6313.03173828125,6393.1689453125,6321.3134765625,6708.1650390625,7516.16748046875,6144.81640625,5951.63232421875,8573.3759765625,7803.9892578125,6193.84033203125,8200.974609375,6475.53125,6586.89111328125,8065.158203125,6891.65087890625,7583.5087890625,195,"potential bp",0.968089096698211]
[405.138237194791,1031.89624786376,0,0,0,0,0,0,0,4797.06591796875,5708.21875,6804.78125,7033.849609375,7939.06103515625,6574.41259765625,4554.55126953125,7923.41845703125,8188.8154296875,7329.62451171875,7700.14111328125,6322.69287109375,7131.865234375,6419.26611328125,5939.52197265625,7410.26708984375,195,"potential bp",0.947794429940082]
[126.042835425003,1029.90318437056,688.990112304687,763.255432128906,0,1186.48107910156,1201.90173339843,955.931030273437,837.297729492187,2836.83959960937,3664.2001953125,4459.0615234375,3868.29614257812,3307.79370117187,4107.36572265625,4347.43505859375,2902.67700195312,3480.08618164062,3025.32568359375,3767.53002929687,2725.22192382812,3971.8212890625,4097.79931640625,2846.97338867187,3292.23754882812,195,"fragment?",0.926967453416704]
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[222.099955127133,874.025402832031,0,0,0,110135.5078125,89792.3359375,91444.84375,71021.625,46071.4765625,33421.44140625,37983.34375,29005.00390625,48191.91796875,45293.05859375,48964.1953125,90160.15625,46803.8359375,31537.576171875,75816.703125,61338.94921875,74851.46875,100307.34375,117325,45521.69921875,205,"plus h2o",0.977055681104396]
[295.124433943778,874.148999023437,0,0,0,9865.9775390625,7289.005859375,10360.591796875,3573.22241210937,12145.10546875,13758.4755859375,12868.23046875,14301.16796875,10261.0810546875,10947.7119140625,16620.14453125,24813.552734375,12057.65625,13292.103515625,18027.39453125,12262.220703125,22393.744140625,12499.84765625,27472.5625,16723.263671875,205,"potential bp",0.955829202920362]
[297.089341248419,664.350708007812,0,0,0,0,756.321411132812,0,0,139209.03125,206669.6875,218850.421875,250163.0625,228265.25,216640.515625,139213.625,150566.625,214255.875,97244.9609375,301721.28125,181322.8125,192159.953125,239951.609375,153696.453125,257552.296875,206,"bp",0.983733858324369,1]
[298.092672663015,666.480003356933,0,0,0,0,0,0,0,10979.6328125,17661.91015625,18554.619140625,20836.888671875,19431.33203125,18364.1484375,12930.9169921875,13165.3056640625,19156.5625,8635.8486328125,24744.556640625,15574.9951171875,16461.890625,22016.84375,11765.6552734375,21933.416015625,206,"bp|C13 isotope #1",0.97788020992439]
[299.084738535799,666.581623077392,0,0,0,0,0,0,0,4479.9306640625,5804.54736328125,8406.818359375,7433.31103515625,7081.1845703125,6531.638671875,4576.3154296875,4692.76904296875,5877.76806640625,3022.49682617187,10682.9013671875,5640.69970703125,5464.439453125,7738.31494140625,4126.19677734375,6935.77783203125,206,"halogen (F) exchange (hydroxy)",0.953011075547662]
[600.192569948975,665.24100112915,0,0,0,0,0,0,0,3449.5634765625,3774.40649414062,4411.01416015625,3279.51318359375,5230.88916015625,5149.84228515625,4642.11474609375,4923.29541015625,5547.52001953125,4333.78369140625,5780.943359375,5153.46630859375,4355.13330078125,3370.14233398437,3902.53466796875,3652.86010742187,206,"potential bp",0.944509638505384]
[135.054414174983,668.263578716077,520.723754882812,464.335998535156,457.339324951171,0,0,0,0,2606.42944335937,3080.6611328125,3348.02978515625,3888.75830078125,3735.8828125,4036.71557617187,3529.48046875,2859.78955078125,3908.22021484375,2059.66870117187,4834.2626953125,3194.3017578125,3607.30737304687,4451.19287109375,2711.63940429687,3588.14501953125,206,"fragment?",0.967109197500997]
[123.079662436198,691.912698496942,244297.328125,253725.296875,250530.125,290915.34375,264482.71875,254729.140625,253970.84375,246821.96875,255876.171875,265256.53125,294668.15625,262420.34375,259125.046875,278263.125,237042.3125,256068.859375,238750.765625,251391.984375,254586.734375,251133.03125,249128.390625,260751.34375,260516.90625,207,"bp",0.963188399181744,1]
[197.017736219567,965.547601318359,0,0,0,188762.625,188946.171875,177993.515625,176950.40625,236575.5625,204574.34375,210362.453125,193891.453125,151372.984375,140670.765625,257454.953125,292535.59375,152685.875,193787.046875,250556.703125,220798.90625,208669.171875,186594.515625,219348.09375,229286.203125,208,"bp",0.974109986513714,1]
[117.06750227921,961.335910034179,0,0,0,33246.5078125,31678.833984375,35701.95703125,23359.447265625,51935.26953125,53854.22265625,50921.9375,53683.74609375,58345.91015625,70079.1328125,68201.8984375,87216.03125,73680.046875,50600.66796875,82338.3125,60650.59375,62165.98828125,53225.296875,46639.93359375,83539.34375,208,"fragment?",0.972758653427347]
[195.110449546293,1425.46608568274,239666.015625,249392,270190.15625,261609.875,234984.953125,291075.03125,252468.125,175992.109375,151856.15625,121329.9453125,122851.0625,141873.28125,194494.3125,59332.39453125,50040.36328125,180065.578125,134898.5,76424.1796875,178987.046875,224657.125,38241,23922.798828125,29707.943359375,209,"bp",0.987983498961367,1]
[471.016958103513,476.090305494225,197034.1875,182375.734375,193246.578125,147343.671875,112988.2890625,106806.0859375,131340.6875,191264.171875,234329.40625,290646.03125,283640.78125,95866.3203125,83030.328125,113553.984375,68071.6328125,109129.4765625,89370.40625,95737.9765625,89134.7578125,109566.0390625,84055.359375,136587.359375,89185.75,210,"bp",0.967179182564997,1]
[473.013631225569,475.93130493164,59009.7265625,51497.0078125,55476.80859375,38679.89453125,33701.453125,30489.486328125,34874.98828125,74654.65625,74123.375,89417.1640625,94757.6953125,28389.296875,30755.9453125,38883.12109375,26273.298828125,31631.69140625,26651.666015625,26804.71875,26199.296875,37694.8515625,26063.083984375,43430.046875,27534.5,210,"halogen (F) exchange (hydroxy)",0.958916325082841]
[472.020629548207,476.056693699048,22462.029296875,21734.8984375,24771.283203125,17539.681640625,16242.0595703125,13640.7490234375,16644.140625,27644.453125,34116.63671875,44845.0859375,44863.390625,13942.796875,11694.427734375,20281.244140625,10196.48828125,18313.98828125,13966.1826171875,14377.685546875,15366.1640625,16915.876953125,13303.3427734375,20594.201171875,12377.84375,210,"bp|C13 isotope #1",0.94476888242287]
[474.017253416014,475.448913574218,8506.9150390625,7653.64208984375,7899.3837890625,6165.2197265625,5149.9482421875,5068.98486328125,5723.06396484375,12190.05078125,11679.1064453125,14352.65625,14273.9736328125,5119.62451171875,4556.953125,6763.37646484375,5476.91943359375,8353.458984375,4539.9453125,5323.1767578125,5407.35693359375,7340.400390625,4100.51953125,7273.552734375,4626.12060546875,210,"halogen (F) exchange (hydroxy)|C13 isotope #1",0.923102461018051]
[167.057997466507,962.788397216796,0,0,0,281120.84375,231484.71875,183563.25,176866.359375,188794.734375,191393.515625,170618.390625,178388,283935.96875,136298.328125,75192.828125,12813.6826171875,159141.640625,184996.828125,174215.640625,154199.71875,103324.921875,288460.375,111484.609375,125414.765625,211,"bp",0.98942522908092,1]
[149.047488302374,963.265396118164,0,0,0,63033.91015625,50978.42578125,38807.515625,36297.9453125,44614.91796875,36642.89453125,35409.7578125,34054.80859375,65826.71875,30881.39453125,10696.494140625,3985.18627929687,32316.689453125,35579.1875,26853.255859375,34555.92578125,24988.119140625,61369.3671875,23092.666015625,26777.15234375,211,"minus h2o",0.988775613388595]
[167.057981623082,1027.91520996093,0,0,0,281120.84375,210171.21875,167938.71875,176866.359375,45946.36328125,47627.80078125,44129.7734375,38903.16015625,62995.4453125,44035.48046875,40081.13671875,68484.671875,45267.30859375,44990.50390625,68339.8046875,43509.07421875,32361.400390625,67371.921875,32640.728515625,38551.8203125,212,"bp",0.985965417053775,1]
[240.023401227758,1387.07501220703,0,0,0,159383.046875,150755.3125,158655.421875,145799.78125,147831.21875,164874.875,152577.265625,148617.78125,121322.875,139112.40625,279300.71875,220503.46875,178476.578125,213117.203125,171900.734375,182831.953125,155400.25,107322.9609375,158254.515625,229828.109375,213,"bp",0.987141030597404,1]
[262.005303431253,1385.61251220703,0,0,0,30716.38671875,26580.8046875,32900.625,24927.755859375,31359.4375,31589.216796875,28737.166015625,28507.619140625,24333.796875,23906.88671875,49010.15234375,33363.60546875,33221.98046875,43963.8359375,30553.974609375,34210.33984375,27557.974609375,20384.59765625,30011.478515625,43846.265625,213,"2M+Na",0.981470021724576]
[283.987305282836,1384.99751586914,0,0,0,26831.52734375,24371.287109375,25381.298828125,21709.27734375,24931.732421875,26662.576171875,23517.505859375,24603.291015625,18842.453125,17966.990234375,41797.8125,20971.556640625,26885.28125,38879.05078125,23843.91015625,33492.0859375,24171.744140625,17777.23046875,24298.13671875,33171.17578125,213,"potential bp",0.973336896624943]
[305.969239358522,1384.76652221679,0,0,0,17061.205078125,17053.748046875,19476.900390625,14903.6484375,17527.173828125,18708.298828125,17333.11328125,15749.33203125,13560.9453125,10793.2138671875,27067.291015625,14822.3505859375,18701.73828125,24390.91015625,15060.97265625,20793.5546875,17902.146484375,11643.40234375,17252.8125,23672.78515625,213,"potential bp",0.97868006215724]
[140.525058831136,1386.89750976562,0,0,0,13412.11328125,12444.587890625,11610.138671875,11326.7783203125,13117.896484375,13877.9189453125,13728.6142578125,12790.2275390625,9622.33203125,11993.3984375,21798.779296875,18231.64453125,14435.185546875,18308.576171875,13066.333984375,15690.591796875,11332.2919921875,10210.787109375,12516.1572265625,16091.6611328125,213,"fragment?",0.960376511491874]
[373.956714821698,1385.08350830078,0,0,0,13168.439453125,11119.1328125,15174.4130859375,9866.8974609375,13553.255859375,14777.51171875,12986.3291015625,15050.93359375,10465.4345703125,7792.96533203125,21638.849609375,10151.5947265625,16156.025390625,18775.62109375,13860.849609375,14878.48828125,11851.1806640625,8863.6376953125,12810.6787109375,18818.24609375,213,"potential bp",0.967622498460895]
[241.026821998634,1389.32399902343,0,0,0,8843.953125,7506.3828125,7329.88720703125,7392.490234375,6625.0283203125,7837.626953125,8077.8466796875,7205.65234375,5275.52734375,6406.626953125,12876.740234375,13564.25390625,7157.1591796875,9956.1220703125,11334.666015625,7776.40576171875,6781.17041015625,5325.10498046875,6948.87939453125,12074.98046875,213,"bp|C13 isotope #1",0.965212047339763]
[441.944315989985,1384.68601074218,0,0,0,7440.640625,5984.4931640625,7249.236328125,5210.31005859375,7219.72265625,6996.8955078125,8327.033203125,6247.86572265625,5831.41015625,3996.38159179687,10826.640625,4170.28857421875,7620.060546875,9953.0537109375,6645.79052734375,9720.3017578125,5823.68212890625,4312.8212890625,5819.408203125,8793.6611328125,213,"potential bp",0.954950440738582]
[161.038259803102,1389.72349853515,0,0,0,3542.48461914062,3008.48315429687,3540.1982421875,4128.8056640625,4338.1220703125,4336.1884765625,4706.443359375,5079.255859375,3991.7236328125,3958.98803710937,10014.9599609375,8426.35546875,4406.53857421875,6854.88134765625,5953.52685546875,4776.94189453125,3616.73657226562,2934.08129882812,5029.70166015625,6312.5849609375,213,"fragment?",0.898229471001093]
[577.918884218666,1384.38151245117,0,0,0,4607.0234375,3709.0732421875,4015.49975585937,3420.71020507812,5371.03759765625,4852.7919921875,5497.31494140625,4636.65478515625,3525.25805664062,2105.78735351562,7465.81982421875,4225.1083984375,4782.66650390625,6546.337890625,4436.55859375,4408.81982421875,3575.5654296875,2813.44067382812,4620.61083984375,5913.94775390625,213,"potential bp",0.947747721117665]
[120.011906886284,1387.04550170898,0,0,0,6824.056640625,5895.74169921875,5795.16015625,3802.25073242187,5382.900390625,4429.10693359375,4994.84765625,4754.30322265625,3865.62939453125,4005.05688476562,7090.6591796875,5407.94091796875,4978.17236328125,5869.77685546875,4338.71728515625,5933.529296875,4356.6025390625,2690.57080078125,4371.591796875,5720.84619140625,213,"multi-charged (2)",0.902536452508043]
[180.011681081594,1385.92949829101,0,0,0,4687.1689453125,4629.91064453125,4546.01318359375,4041.02612304687,3894.4775390625,3932.28491210937,3225.42138671875,3686.9345703125,2731.2080078125,3318.22119140625,4714.0009765625,2976.01708984375,3498.673828125,4287.49853515625,2699.4365234375,3886.89184570312,3943.70385742187,3021.203125,4112.798828125,4136.83984375,213,"fragment?",0.925953092447311]
[285.983092995426,1385.9855102539,0,0,0,2603.46337890625,2244.17626953125,2467.27001953125,2060.41748046875,2419.6376953125,2297.115234375,2682.10083007812,2052.8974609375,1978.18212890625,1549.84594726562,3318.4716796875,2252.80249023437,2180.29150390625,3349.0087890625,1987.6923828125,3043.267578125,2231.96484375,1267.45092773437,2337.1865234375,4333.31494140625,213,"potential bp|N15 isotope #2",0.892931555948945]
[219.084860464371,1386.4930114746,0,0,0,1552.33178710937,1641.96899414062,1782.34655761718,1573.82543945312,2361.2529296875,2503.38134765625,3121.77978515625,2453.95581054687,2491.2314453125,2365.54565429687,2534.29760742187,3269.00073242187,2783.74560546875,2889.24194335937,2574.193359375,2130.90649414062,2019.76672363281,2045.30944824218,1808.23889160156,3642.35595703125,213,"fragment?",0.873808744870816]
[93.037798817697,1155.2569527004,264532.125,276116.6875,277763.15625,268129.75,242109.84375,241710.8125,235400.78125,183884.203125,189262.46875,187300.71875,213572.765625,191630.171875,200200.015625,174116.546875,165743.203125,189033.765625,190461.328125,174709.15625,180121.953125,210732.15625,193591.953125,202329.578125,174320.546875,214,"bp",0.89419377398837,1]
[241.092263441987,427.698596191406,0,0,0,97611.4375,102423.734375,115172.890625,86284.1640625,248304.25,212385.609375,252885.25,275889.6875,135314.828125,99976.8515625,164769.140625,150072.96875,135857.15625,89263.7734375,161156.375,99060.1640625,109769.0078125,82945.90625,86823.9453125,143388.8125,215,"bp",0.989796088234168,1]
[116.047265123101,432.568346106487,1046.21350097656,823.78955078125,933.908264160156,23766.41015625,21897.982421875,22497.78125,17229.7734375,16892.34375,37690.9921875,38876.8125,41082.10546875,24447.91015625,21240.2109375,37129.21484375,32068.912109375,28343.046875,17921.79296875,27060.873046875,19938.880859375,15844.8720703125,21253.005859375,14172.5380859375,31342.13671875,215,"fragment?",0.931917079018774]
[269.184753632637,877.774420487253,0,0,0,3252.59399414062,3159.24536132812,3578.72827148437,0,91164.9921875,135876.546875,157974.78125,173590.84375,88673.3828125,74692.234375,273818.03125,264683.3125,82397.71875,117755.1953125,255652.046875,74797.703125,7787.96630859375,52851.640625,6121.5595703125,242638.09375,216,"bp",0.967285681425549,1]
[270.187940184572,881.720336914062,0,0,0,0,1407.77697753906,1285.85998535156,0,8144.73291015625,12531.505859375,13409.56640625,13247.3984375,9060.232421875,8021.07958984375,24160.291015625,23329.236328125,8375.0673828125,9907.8388671875,20311.572265625,7793.1044921875,5800.57421875,5812.13623046875,4894.33740234375,23307.060546875,216,"bp|C13 isotope #1",0.953875101351733]
[274.092349410042,880.842847551618,0,0,0,0,0,0,0,4177.86767578125,3340.087890625,3150.70434570312,2591.13305664062,3522.05493164062,3233.04028320312,5245.38671875,9832.392578125,4295.39111328125,3387.15869140625,6302.49951171875,2846.97900390625,0,1897.78796386718,0,6595.1767578125,216,"potential bp",0.899901545812096]
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[295.124441805429,882.227362381784,0,0,0,11120.2197265625,7289.005859375,10360.591796875,6683.74365234375,3467.00073242187,2272.87719726562,2230.22143554687,1849.86975097656,7209.22509765625,8045.2841796875,1999.71508789062,3239.939453125,8112.6484375,2536.32983398437,2880.22509765625,12262.220703125,22393.744140625,12499.84765625,27472.5625,0,226,"bp|C13 isotope #1",0.965925467793553]
[123.079616101381,896.30686884341,181807.953125,179138.25,182858.46875,220753.625,198907.03125,210842.671875,201749.65625,248513.15625,234062.734375,234475.0625,240431.703125,252990.75,245175.953125,163585.84375,157095.578125,251513.921875,242584.390625,196374.765625,230714.3125,211165.390625,230277.53125,207255.15625,178286.171875,227,"bp",0.970823915957819,1]
[121.91717307165,1301.31428455171,0,0,720.344848632812,15804.2509765625,15191.0302734375,16107.6416015625,13754.9716796875,135110.40625,167865.265625,176943.265625,177884.6875,226214.625,207970.421875,131594.90625,252291.03125,244172.421875,200593.703125,239646.578125,186112.96875,219364.203125,199535.875,143978.421875,214450.234375,228,"bp",0.98690371976361,1]
[257.891781997945,1299.78049926757,0,0,0,14217.8095703125,13747.39453125,16422.3125,12823.5380859375,106550.875,131159.59375,145355.734375,136569.546875,164132.734375,158454.546875,153313.921875,185699.765625,167433.875,149461.578125,176134.5,143546.40625,150292.984375,140673.015625,116792.1953125,164135.203125,228,"potential bp",0.983070211084924]
[189.904371978564,1298.82549438476,0,0,0,7539.39111328125,7484.7998046875,8421.1982421875,7456.2490234375,62907.52734375,78351.3984375,84442.8515625,83220.3515625,100622.0703125,101948.828125,87146.359375,117602.15625,114555.03125,94449.703125,111579.234375,88286.3828125,101694.0390625,91989.4296875,67663.2890625,98615.21875,228,"sodium-formate",0.978743813181567]
[325.879103766823,1301.11598510742,0,0,0,8209.78125,7886.87451171875,8911.271484375,7751.48828125,45187.734375,61023.56640625,62634.1328125,55901.375,75523,74144.609375,64018.97265625,78651.4140625,75924.4921875,62400.30859375,70658.84375,60095.41015625,68761.1640625,60723.91015625,46487.21875,70836.7109375,228,"potential bp",0.984126676232616]
[393.866623269604,1302.53900146484,0,0,0,7819.1689453125,8507.8212890625,7815.6171875,7505.65087890625,40068.78125,52359.06640625,53548.00390625,53255.96484375,65057.39453125,58021.61328125,57451.38671875,66455.203125,63560.83984375,54938.03515625,60430.9296875,50581.9375,56972.86328125,50859.234375,41853.76171875,64084.07421875,228,"potential bp",0.983404576513685]
[461.854083444601,1303.62549438476,0,0,0,6682.36474609375,5300.82568359375,5577.486328125,5999.517578125,33801.13671875,34410.3203125,38987.40625,40602.4921875,43828.609375,41961.85546875,46517.2890625,51771.37890625,41104.85546875,40703.8046875,44904.203125,37797.12890625,40958.48046875,36279.0390625,32338.6015625,46094.234375,228,"potential bp",0.979638955040313]
[529.841590567171,1305.17700805664,0,0,0,5427.43017578125,5348.3623046875,4658.7548828125,4463.6513671875,26063.619140625,27803.9375,30743.7421875,32927.6875,35613.01953125,31699.927734375,38071.3125,41194.01171875,34139.046875,34334.8984375,39452.75390625,31590.796875,32489.666015625,31386.095703125,25632.19140625,36491.1796875,228,"potential bp",0.98834314196547]
[123.915287167674,1298.89549560546,0,0,0,1813.57006835937,1953.111328125,2152.9609375,1637.3525390625,16597.662109375,20338.439453125,19350.453125,20485.51953125,29531.0859375,25932.18359375,14947.724609375,36259.9765625,29440.533203125,28055.203125,32747.578125,21885.560546875,27825.42578125,26639.7265625,16784.880859375,27343.765625,228,"potential bp",0.978626208515327]
[341.853100842078,1297.00110541449,0,0,0,0,526.93603515625,862.59228515625,0,9399.50390625,11843.6474609375,11770.361328125,13466.5947265625,18832.671875,17473.64453125,14095.150390625,8767.638671875,22350.041015625,14664.015625,18957.962890625,14087.3603515625,20340.470703125,18098.0234375,11414.083984375,6375.8125,228,"potential bp",0.965237254029996]
[477.828150873864,1297.59332953559,0,0,0,1059.74328613281,0,0,701.836547851562,8862.3583984375,14068.96484375,14257.2509765625,14653.2236328125,19378.232421875,17333.130859375,13973.095703125,20308.634765625,20412.333984375,13581.0751953125,17366.56640625,13591.130859375,15028.5009765625,15028.9765625,10447.7978515625,18276.73046875,228,"potential bp",0.961743965221659]
[259.889829909949,1299.8600036621,0,0,0,1835.00500488281,2923.07104492187,2351.33081054687,1978.53527832031,12602.421875,15983.5908203125,14585.212890625,15507.7021484375,18404.484375,17743.994140625,14970.6640625,18783.8359375,18678.48046875,15294.310546875,19292.064453125,14782.4541015625,17305.068359375,13845.6474609375,11186.85546875,17273.685546875,228,"potential bp|S34 isotope #1",0.978660482415868]
[545.815528147107,1296.98810577392,0,0,0,0,0,0,0,8752.90625,11974.8935546875,13641.0634765625,11475.828125,15804.9736328125,16255.900390625,10097.1435546875,18561.3203125,14763.55859375,12215.9404296875,15824.8896484375,12269.4404296875,12904.4833984375,10759.6630859375,9638.1220703125,16875.98046875,228,"potential bp",0.966852792129271]
[613.80241172291,1298.83412080652,0,0,0,0,860.667297363281,0,0,7499.93505859375,9407.4814453125,10895.6318359375,11177.4326171875,11720.2451171875,12931.3720703125,13158,14544.1240234375,12965.779296875,11701.7587890625,14770.3662109375,10017.85546875,10243.318359375,10825.109375,8001.24560546875,13328.2392578125,228,"potential bp",0.944813585148665]
[681.789016077373,1298.08436584472,0,0,0,0,0,0,0,6722.58837890625,8962.4501953125,7551.9443359375,9105.2001953125,9557.6083984375,11318.6513671875,10771.6611328125,14673.87109375,11776.41796875,10323.7744140625,11107.1376953125,8233.4404296875,9343.177734375,7777.10986328125,7556.18017578125,11131.322265625,228,"potential bp",0.965039989876208]
[191.902466380555,1299.12949829101,0,0,0,1319.13195800781,1096.38586425781,1265.52673339843,1049.19250488281,6486.57275390625,8714.4111328125,9322.498046875,8845.1806640625,12003.55078125,11103.673828125,9199.4140625,7844.25927734375,11953.013671875,9296.9013671875,11629.1083984375,10569.19921875,9902.6689453125,9408.3798828125,6885.900390625,10230.6396484375,228,"potential bp",0.969437001395415]
[749.775710924021,1301.29499816894,0,0,0,0,0,0,0,5444.2734375,6241.34912109375,7281.2490234375,8488.376953125,7859.6416015625,8182.4423828125,10399.783203125,11014.5869140625,7262.04736328125,8128.90283203125,9370.630859375,7360.703125,9018.486328125,6183.1005859375,5422.72998046875,6661.6337890625,228,"potential bp",0.955283623330559]
[188.044718077687,1305.70998747452,906.130615234375,784.136596679687,993.79443359375,3921.32055664062,3906.19409179687,4249.08740234375,4514.78271484375,6633.5341796875,6473.68896484375,6907.27392578125,7126.9599609375,8307.91015625,7794.08056640625,6340.53759765625,6299.40478515625,10456.54296875,7230.4375,8445.24609375,7040.74755859375,7897.69921875,7005.3662109375,6080.83056640625,8248.3974609375,228,"potential bp",0.964400068654607]
[327.877090882644,1305.30599975585,0,0,0,1639.07470703125,897.409057617187,1200.59765625,1091.65014648437,5039.36865234375,5832.95556640625,6149.03466796875,3535.39770507812,8501.4501953125,7694.81787109375,7142.181640625,8454.615234375,8065.080078125,7299.64697265625,8463.0244140625,6946.57763671875,7243.61181640625,6593.99267578125,5537.89697265625,9858.6259765625,228,"potential bp|S34 isotope #1",0.969215209935512]
[327.877090553501,1297.46375274658,0,0,0,0,0,0,0,5481.7001953125,5806.33935546875,7030.05078125,7143.66943359375,8501.4501953125,7694.81787109375,7142.181640625,7801.4091796875,8065.080078125,7299.64697265625,8463.0244140625,6946.57763671875,7059.2041015625,6593.99267578125,5434.73193359375,9858.6259765625,228,"potential bp|S34 isotope #1",0.943476084627841]
[395.864270067403,1303.28238351004,0,0,728.149719238281,972.57568359375,978.872863769531,1096.54174804687,1243.22265625,5760.8046875,6303.93896484375,5538.63720703125,6893.57177734375,6974.78466796875,6910.09814453125,7557.328125,6823.564453125,7083.81396484375,7298.71044921875,7662.0244140625,6210.81103515625,5805.42822265625,6050.27490234375,5043.9169921875,7498.35009765625,228,"potential bp|N15 isotope #2",0.958492284300991]
[235.900894662473,1297.93899536132,0,0,0,3544.810546875,2759.98803710937,2422.9765625,2808.34155273437,5148.9921875,5593.36865234375,4973.2861328125,5466.609375,5738.85205078125,6343.58544921875,5526.70849609375,5271.5380859375,6424.02783203125,5853.77099609375,5778.11572265625,5734.63818359375,6351.46240234375,7057.4892578125,6104.185546875,4508.3916015625,228,"potential bp",0.959637505918134]
[463.85171235165,1302.92665608723,0,0,0,0,895.832275390625,0,1111.03063964843,4351.95947265625,4312.37109375,4824.19140625,5718.6220703125,4954.45166015625,5003.4814453125,6070.27001953125,5923.53076171875,6001.75341796875,5166.29736328125,5332.56884765625,4703.0654296875,4775.42626953125,4571.72021484375,3833.1884765625,5776.86962890625,228,"potential bp|N15 isotope #2",0.953179945777015]
[247.874235904006,1297.23498535156,0,0,0,0,0,0,0,2889.38891601562,3113.48486328125,2689.16650390625,1026.08227539062,2491.04077148437,3015.580078125,3170.7568359375,5776.1279296875,2436.65356445312,3224.0849609375,3598.4990234375,2263.9150390625,1581.00817871093,2384.171875,1618.884765625,3785.87280273437,228,"potential bp",0.925711898940909]
[254.127958349018,1304.98200073242,0,0,0,2123.46899414062,1852.19372558593,1562.01623535156,1561.37841796875,4103.08837890625,5162.6767578125,3819.17309570312,4990.69921875,3968.294921875,4010.400390625,4133.3876953125,4509.3984375,4604.73388671875,4675.60546875,4589.92333984375,3437.74829101562,3624.54663085937,3805.38525390625,3425.697265625,4994.43505859375,228,"potential bp",0.96554467639949]
[105.940734250733,1306.87736430921,0,0,0,0,1149.34484863281,1178.515625,1109.03161621093,3031.12084960937,3070.67700195312,3077.53979492187,3659.103515625,3618.53198242187,5127.55078125,3281.3037109375,3331.6533203125,3565.20727539062,3274.97534179687,4656.30810546875,4010.78955078125,3613.32348632812,3360.97119140625,2815.64965820312,3858.51245117187,228,"fragment?",0.884965220626796]
[765.749810974124,1296.98623657226,0,0,0,0,0,0,0,2089.19018554687,2273.65576171875,2744.70166015625,2584.45336914062,3909.77416992187,4322.4169921875,3798.82421875,4991.23828125,4009.47802734375,3314.42846679687,4472.25732421875,2894.11279296875,3414.2119140625,2572.1796875,2167.85571289062,5009.95166015625,228,"potential bp",0.894090250552494]
[479.825656577038,1295.71124267578,0,0,0,0,0,0,0,2666.34033203125,2786.47216796875,2954.33813476562,3160.79516601562,3907.8369140625,3035.83544921875,3324.82055664062,4198.4638671875,4275.84375,2587.44409179687,4041.4658203125,2957.03979492187,3223.72143554687,2751.5185546875,2640.8837890625,3670.2119140625,228,"potential bp|N15 isotope #2",0.912370659478465]
[258.895041962948,1296.01249694824,0,0,0,0,0,0,0,3374.6064453125,3163.45458984375,3185.07104492187,3927.4736328125,3941.482421875,3678.33154296875,3700.62426757812,4206.44384765625,3876.3095703125,3282.56689453125,3885.89428710937,3347.65405273437,3517.86962890625,3366.4951171875,2744.6767578125,4185.423828125,228,"potential bp|C13 isotope #1",0.951733220908712]
[394.870091951558,1301.2643661499,0,0,0,0,0,0,0,2550.9267578125,2771.6533203125,2639.376953125,3056.81469726562,3347.39697265625,3662.2919921875,3271.53247070312,3559.2685546875,3316.41137695312,2709.673828125,2925.14331054687,3751.68359375,3365.48291015625,2501.2568359375,2602.25903320312,3121.99829101562,228,"potential bp|C13 isotope #1",0.898809853508409]
[106.946534960615,1307.25448608398,0,0,0,1144.70153808593,1222.58508300781,1309.89196777343,839.732971191406,3495.3427734375,3364.05102539062,2668.03442382812,3041.85327148437,3213,2958.4853515625,3294.70825195312,3730.76782226562,2980.7314453125,3175.0908203125,3636.55493164062,3363.39599609375,2862.17138671875,2944.20288085937,3320.44580078125,3163.89428710937,228,"fragment?",0.954615691077265]
[200.081047355063,1299.17199707031,0,0,0,1737.80151367187,2150.53979492187,1833.80676269531,1882.11315917968,2583.87329101562,2718.95922851562,3221.859375,2667.111328125,3270.44506835937,3117.21069335937,2182.64477539062,2765.3134765625,3210.42431640625,3076.1884765625,3423.68212890625,2433.8896484375,3633.5849609375,3024.54077148437,2536.05444335937,2903.94555664062,228,"potential bp",0.921774525350237]
[547.81308378471,1296.50936889648,0,0,0,0,0,0,0,1988.54418945312,2690.42504882812,2348.3671875,2483.52270507812,3473.93725585937,2809.96362304687,2401.58447265625,3532.47827148437,2999.66333007812,2168.38818359375,3176.55517578125,3229.7265625,2813.95190429687,2357.47924804687,2418.5009765625,3059.2197265625,228,"potential bp|N15 isotope #2",0.880763948070474]
[833.736346155245,1298.36623382568,0,0,0,0,0,0,0,1519.43115234375,2114.79541015625,2071.93115234375,2346.009765625,3191.62036132812,2077.22875976562,2802.4482421875,2397.88403320312,2605.14208984375,1895.92993164062,3228.99267578125,1935.96691894531,2347.3134765625,1990.94311523437,1336.49938964843,2695.81372070312,228,"potential bp",0.890627822356044]
[802.22086361137,1408.88848876953,0,0,0,195769.671875,216282.75,214649.859375,204586.515625,226750.140625,247781.09375,202076.109375,223933.21875,225318.015625,177851.3125,237757.203125,236972.96875,211879.21875,239100.953125,224819.34375,196351.578125,206015.609375,180985.109375,199793.953125,230767.984375,229,"bp",0.975291492176951,1]
[672.182406120621,1412.86798706054,0,0,0,84144.3125,79619.03125,94467.328125,93374.125,93641.625,74259.5546875,82140.8046875,77591.03125,81451,54992.84375,77462.8984375,75857.7265625,74984.25,85763.21875,83208.484375,80705.7890625,76888.4765625,71773.9453125,82240.109375,97241.9921875,229,"fragment?",0.966979636235487]
[803.22326825274,1408.25247802734,0,0,0,51389.82421875,54072.89453125,64959.8515625,39411.25390625,75818.4921875,69624.3515625,65293.0078125,67122.7421875,70738.046875,51689.29296875,87719.0859375,78227.9921875,71210.0546875,65694.9921875,62029.8125,68319.5390625,64920.6796875,49843.2578125,47750.49609375,65474.82421875,229,"bp|C13 isotope #1",0.937207367012855]
[1062.29842600355,1413.07650756835,0,0,0,49242.921875,56956.36328125,58039.3515625,71086.46875,59063.01953125,62417.32421875,60703.3828125,72524.640625,54699.58203125,42612.359375,57069.3046875,70078.640625,49060.61328125,63563.08203125,57880.67578125,53503.37890625,59920.06640625,45807.8046875,50883.73828125,51344.71875,229,"potential bp",0.938201962758663]
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[123.015474137594,997.382601928711,0,0,0,6480.99365234375,1864.90625,3315.85986328125,2836.12548828125,5843.8525390625,5184.6796875,4238.1005859375,4190.32958984375,3591.65209960937,3040.22412109375,2903.48266601562,3179.21557617187,2580.923828125,3686.8564453125,2622.88061523437,2857.0234375,3127.08325195312,4636.53173828125,3151.37768554687,2652.58862304687,290,"halogen (F) exchange (hydroxy)",0.890686629262185]
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[196.120909607119,401.469898986816,0,0,0,18346.515625,15691.23828125,14921.236328125,11665.1220703125,34044.96875,31275.537109375,30232.193359375,32182.64453125,26172.962890625,24081.06640625,42021.51953125,37599.34375,25761.763671875,27378.181640625,32107.224609375,32038.619140625,21942.43359375,31028.216796875,26592.205078125,34097.67578125,293,"potential bp",0.97589382235074]
[228.110640898534,397.604899597167,0,0,0,12112.982421875,9120.17578125,6896.82470703125,6855.52587890625,19148.107421875,19747.912109375,16077.984375,15799.1240234375,15068.6796875,12827.9873046875,25814.771484375,23263.07421875,15174.5703125,18661.23828125,18519.625,15188.0458984375,10794.111328125,13837.3935546875,14514.884765625,11933.4228515625,293,"potential bp",0.959365407676343]
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[258.083930267761,1217.17651367187,0,0,0,4529.6767578125,2279.99243164062,2388.81665039062,2209.23510742187,6785.37646484375,7882.7265625,7646.1484375,7400.25537109375,6334.98095703125,6642.443359375,10242.9921875,10636.58984375,8237.2529296875,8078.47412109375,9020.544921875,6829.54541015625,5914.9248046875,5594.044921875,5054.41015625,8764.8828125,302,"potential bp",0.94433456651405]
[176.525980568738,1214.15799560546,0,0,0,756.623168945312,941.448486328125,702.492553710937,874.447814941406,6558.0810546875,3470.09301757812,4522.1435546875,5468.47900390625,7503.61669921875,3554.64965820312,4342.84521484375,5006.24853515625,5740.44970703125,4416.04345703125,6845.79150390625,3637.4501953125,4851.04296875,6073.0078125,4153.025390625,5111.93994140625,302,"potential bp",0.868786807211983]
[108.514272168526,2212.05869989809,82914.828125,69500.7734375,103761.3125,105076.671875,107144.5078125,87171.7421875,74549.484375,82751.8984375,70826.0546875,85756.4140625,78145.2734375,71997.453125,124127.3828125,74939.4765625,64345.56640625,61546.14453125,64600.859375,67029.78125,52199.171875,75758.4921875,60451.73046875,56174.39453125,67279.453125,303,"bp",0.968051190950744,1]
[160.084469312265,1124.41520889945,683.7294921875,636.927795410156,659.897888183593,25538.62109375,21429.349609375,25634.02734375,20271.677734375,33968.83203125,44202.78515625,45478.25,52321.14453125,30742.90234375,27974.931640625,85790.9453125,123264.484375,29642.84375,31305.97265625,88888.78125,35836.73046875,25868.28125,30379.87890625,26527.28125,63983.28125,304,"bp",0.975446189702243,1]
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[228.110578920937,1127.78049316406,0,0,0,19359.658203125,17507.703125,20006.46875,12716.607421875,31300.390625,36728.8125,42552.17578125,40907.16796875,28230.0078125,25811.724609375,51438.25390625,63350.6953125,27830.029296875,33271.51171875,19189.216796875,26315.69140625,21776.298828125,29609.130859375,19387.8828125,53266.60546875,304,"potential bp",0.967159059755283]
[241.069376034459,1127.62399902343,0,0,0,2564.67163085937,3636.93408203125,3006.99438476562,2357.17822265625,3719.14208984375,4457.1259765625,5414.99072265625,5168.8603515625,4355.54931640625,4320.970703125,6870.43212890625,8972.623046875,4276.0830078125,5451.66357421875,5279.5087890625,2929.73828125,3746.90454101562,3448.3271484375,3233.263671875,5031.26953125,304,"potential bp",0.881538709511931]
[269.104794019707,761.017797851562,0,0,0,7237.75341796875,8546.294921875,6229.046875,5222.50830078125,53003.8046875,66185.4921875,72645.453125,62192.4140625,92418.890625,105046.359375,122836.765625,89359.21875,107275.2421875,76746.03125,85611.484375,83352.515625,81641.3359375,71978.015625,68180.3515625,107332.15625,305,"bp",0.973805703285818,1]
[270.107939457058,761.24536410245,545.323608398437,0,524.883483886718,1622.91491699218,1942.46801757812,1549.68566894531,1219.25329589843,7360.61962890625,8273.5185546875,9402.6025390625,8106.53125,11871.1201171875,12761.8935546875,15620.5380859375,11650.2373046875,13354.5888671875,8866.0791015625,11487.818359375,10182.7451171875,9285.037109375,9509.767578125,8405.2060546875,12501.201171875,305,"bp|C13 isotope #1",0.969249486617488]
[769.559246664106,352.607531738281,0,0,0,0,0,0,0,58072.77734375,46894.33203125,45743.0625,0,29775.1875,24284.2578125,26698.650390625,32136.125,27791.638671875,27934.2734375,34092.5625,122720.546875,32094.943359375,32087.48828125,30276.029296875,34161.59375,306,"bp",0.932995118412624,1]
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[217.105823751025,1268.01350097656,0,0,0,15458.9130859375,14711.330078125,13042.4384765625,10747.05859375,24216.859375,30499.337890625,31892.419921875,33675.0625,29484.2265625,26008.390625,46649.015625,63440.6328125,28923.8203125,32564.951171875,44121.25,23783.47265625,16592.193359375,21633.412109375,15536.244140625,41956.6953125,307,"fragment?",0.981731325826626]
[275.111329769462,1275.46850585937,0,0,0,14054.896484375,10047.0029296875,8706.0615234375,7114.880859375,29355.408203125,30035.5234375,30297.44921875,29822.263671875,25065.341796875,24254.640625,34043.515625,46856.53515625,25426.064453125,32200.451171875,31523.42578125,22786.02734375,19020.109375,17696.11328125,16343.3212890625,35386.0546875,307,"2M+ACN+H",0.983633399429718]
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[322.653719899869,1276.99201049804,0,0,0,3517.93383789062,3003.19458007812,3107.78002929687,2249.26586914062,5588.5126953125,6771.8154296875,6335.37841796875,6933.27587890625,6340.837890625,5597.70556640625,6739.67578125,10115.8671875,5770.4130859375,6447.376953125,8680.05078125,6443.34130859375,4754.79638671875,5029.123046875,4093.07373046875,5700.10546875,307,"potential bp",0.962823252842098]
[187.107915396601,1276.56400146484,0,0,0,2419.77563476562,1959.20715332031,1697.27490234375,1592.12915039062,3947.89135742187,3354.15087890625,3741.39672851562,4292.50830078125,3035.3564453125,4121.5791015625,5558.8857421875,9585.44140625,3979.18139648437,4010.46313476562,4495.53857421875,3791.58715820312,2379.91040039062,3180.59008789062,2362.67602539062,5116.80810546875,307,"fragment?",0.94941664364735]
[258.993487869439,1272.24132486979,0,0,0,0,0,0,0,4126.99462890625,4087.900390625,2256.6806640625,0,3991.02734375,5780.056640625,5997.044921875,9034.7412109375,3827.01831054687,5700.2802734375,4673.83740234375,4172.974609375,3284.59033203125,4682.82666015625,3199.70874023437,5124.5517578125,307,"potential bp",0.953231998864166]
[235.088005029692,1272.74849243164,0,0,0,2530.61376953125,1553.82861328125,1799.01379394531,1352.30590820312,3718.6044921875,5048.7587890625,4807.69189453125,4600.869140625,3337.37719726562,4436.31201171875,5975.4228515625,7501.0029296875,4039.0263671875,4601.70556640625,5341.83642578125,3393.54736328125,3153.79272460937,3449.99047851562,3150.68505859375,5535.00146484375,307,"bp|C13 isotope #1",0.970501347551237]
[284.159186051608,1272.84248657226,0,0,0,1280.59704589843,1227.61364746093,1333.53332519531,1035.41259765625,2763.86328125,3827.31127929687,3439.65625,3322.490234375,2999.06201171875,2694.14331054687,6439.64404296875,7040.2724609375,2796.74365234375,3058.43994140625,4667.70166015625,2666.29516601562,2091.234375,2351.607421875,1733.82299804687,4751.62646484375,307,"potential bp",0.923676315141359]
[217.116935521698,1273.58186340332,0,0,0,0,0,0,0,2553.22143554687,3635.62524414062,2805.23510742187,2645.8369140625,1786.44030761718,3359.00366210937,5242.31640625,3667.609375,4736.279296875,5369.38623046875,2456.26440429687,3263.16259765625,2554.16015625,1244.66052246093,2286.35766601562,5032.76513671875,307,"fragment?",0.941642021702769]
[265.116958799749,1276.31400756835,0,0,0,891.610961914062,1006.728515625,1091.8154296875,659.561584472656,2519.93237304687,2705.11840820312,3019.9716796875,2816.70581054687,2226.93774414062,2690.90966796875,3855.21142578125,5261.04150390625,2479.01123046875,2718.51123046875,3412.21166992187,2354.57202148437,2011.00756835937,2178.23291015625,1771.30786132812,3826.76708984375,307,"potential bp",0.940950129279136]
[256.066587577074,1274.78599243164,0,0,0,1367.71337890625,1090.44763183593,1107.01086425781,858.706848144531,2601.78125,3294.98510742187,3240.45629882812,2449.60913085937,1919.07043457031,3065.29736328125,3405.859375,4456.05029296875,2499.65087890625,2564.16918945312,3121.3447265625,2516.6337890625,1677.76220703125,2001.2294921875,1601.09057617187,3552.59326171875,307,"2M+Na",0.933136723293233]
[282.624312224304,1278.58524362664,0,0,0,1150.16625976562,957.680541992187,1686.57141113281,0,3432.72485351562,3039.77514648437,3357.1533203125,2461.80102539062,2030.41833496093,2974.97485351562,2726.11352539062,3552.26928710937,2387.76171875,4385.96728515625,3878.8046875,2296.2646484375,2169.31103515625,2184.35107421875,1897.28466796875,2247.9306640625,307,"potential bp",0.926542160656761]
[276.114535629503,1274.18749389648,0,0,0,1650.78674316406,1037.42041015625,1013.4771118164,868.472839355468,2723.71435546875,2734.58764648437,2711.640625,3162.87329101562,2075.798828125,2156.38037109375,2896.5751953125,4073.203125,2310.62475585937,3180.67407226562,2722.32495117187,2271.06372070312,2262.6416015625,2061.88256835937,1702.17333984375,3559.87255859375,307,"2M+ACN+H|C13 isotope #1",0.936035967097367]
[371.180174154452,1270.67526726973,0,0,0,0,1020.37744140625,1185.66772460937,880.463500976562,2344.07373046875,2689.90698242187,3263.3544921875,2767.40502929687,2053.509765625,2211.41528320312,2856.33911132812,4013.16430664062,2310.01220703125,2363.83642578125,3472.9599609375,1759.79736328125,1920.86462402343,2213.03173828125,1502.69018554687,2887.75146484375,307,"potential bp",0.916286952046856]
[363.127453889602,1271.82399902343,0,0,0,1497.80200195312,1793.88745117187,1817.34912109375,1329.21594238281,1892.74536132812,2357.66577148437,2228.91015625,2617.92138671875,2502.0341796875,1886.66552734375,2560.01782226562,3224.79956054687,2033.13500976562,1854.88195800781,2908.42065429687,1550.67443847656,1188.52197265625,2169.75122070312,1106.10961914062,2321.18896484375,307,"potential bp",0.850728804851387]
[81.529791512756,2509.77740743885,118741.765625,109863.4609375,108105.4140625,110165.1953125,102655.890625,104926.625,108926.578125,102428.2578125,109902.953125,102968.953125,113977.71875,108634.1875,110136.90625,113058.640625,117078.9765625,101109.9453125,118636.3046875,112503.8359375,104235.390625,104370.546875,97244.09375,105059.6875,107407.921875,308,"bp",0.845318500124637,1]
[242.126242815594,398.977299499511,0,0,0,17771.208984375,11309.9052734375,10599.7265625,7254.1357421875,33413.7109375,30297.919921875,24900.16796875,25488.95703125,20705.0234375,27892.2890625,44718.00390625,35700.49609375,22904.380859375,25387.9609375,116006.765625,85617.0703125,38807.75390625,40624.50390625,56863.9453125,96648.703125,309,"bp",0.977155190587058,1]
[83.9524266205529,2484.84085215692,104381.5234375,100251.8671875,103684.4453125,107110.484375,94304.234375,106084.5546875,100014.015625,106311.8125,96020.734375,97994.3515625,115754.6953125,102436.625,102673.421875,86472.375,93727.21875,91152.375,99377.296875,98122.640625,92867.09375,97010.828125,104707.5625,101227,94478.4609375,310,"bp",0.891063544371044,1]
[139.060718967616,969.250399780273,0,0,0,20953.6796875,28153.353515625,23601.056640625,21101.20703125,17030.44140625,42425.5546875,49349.19921875,55551.42578125,42295.83984375,23228.779296875,79888.515625,115686.234375,43993.2421875,34294.02734375,60973.484375,9372.0986328125,8789.2451171875,5503.8779296875,2795.75732421875,69401.8828125,311,"bp",0.982153451921596,1]
[250.098265464333,964.182604980468,0,0,0,7172.6240234375,6057.4443359375,5751.76806640625,5303.5302734375,7858.67822265625,11743.9091796875,11654.9111328125,14939.845703125,9184.453125,11867.5810546875,26462.4375,19831.935546875,9264.40234375,10118.1796875,35965.16796875,9686.8466796875,6714.33447265625,7528.919921875,6123.37255859375,33367.62109375,311,"potential bp",0.947225600292165]
[780.543101071798,529.610881805419,0,0,0,0,0,0,0,51734.05078125,33122.65234375,41534.1953125,91440.921875,19236.77734375,115365.4140625,19035.697265625,17093.82421875,16526.876953125,19711.560546875,14159.1689453125,20679.453125,16953.646484375,100020.25,37173.0390625,15412.623046875,312,"bp",0.938529019537393,1]
[136.073350692894,592.125130031419,14657.708984375,52385.53515625,63924.80859375,79852.9765625,15930.1884765625,38934.4453125,43833.7421875,111699.296875,103649.453125,111486.1015625,115005.21875,23577.294921875,65746.40625,49498.51171875,42885.72265625,59205.4140625,60042.28515625,28336.951171875,60010.66015625,58343.5078125,26174.65234375,58280.6796875,53846.4609375,313,"bp",0.985510212476734,1]
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[148.945375103229,2205.18432617187,20923.85546875,19823.296875,23694.39453125,26150.892578125,22665.291015625,22960.337890625,22405.732421875,20277.138671875,19991.181640625,20862.84375,21376.240234375,19634.68359375,22839.40234375,20793.15625,19639.69921875,22694.447265625,19819.705078125,23878.7421875,17100.517578125,21855.126953125,19750.650390625,19044.52734375,22777.4765625,314,"2M+ACN+H",0.912496728210245]
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[463.365740178448,303.234820279208,0,4877.7265625,4141.21728515625,5687.1396484375,661.292602539062,1845.5947265625,7644.1572265625,2809.57666015625,2732.40209960937,3798.92993164062,3928.861328125,3767.03662109375,6780.70654296875,5716.70703125,23531.810546875,10094.7724609375,16397.2890625,5153.57373046875,4796.2548828125,3456.69873046875,14690.8046875,3384.96166992187,7861.81591796875,318,"natural alkane chains",0.946981392601898]
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[279.082725346967,621.558001708984,0,0,0,10080.4453125,4788.06982421875,5281.388671875,4449.47998046875,23464.736328125,24323.837890625,24586.90625,26221.796875,17911.431640625,15165.8623046875,33322.6640625,23158.41796875,20814.298828125,22650.482421875,21373.193359375,19966.736328125,14233.609375,15442.0166015625,14813.1533203125,25853.271484375,319,"2M+Na",0.975387565509726]
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[393.139481932803,622.047003173828,0,0,0,3153.07421875,1853.39453125,1786.20581054687,1331.10876464843,13131.1650390625,10560.833984375,11974.484375,12371.0322265625,8124.8798828125,14639.646484375,15036.0234375,15853.0205078125,8816.0087890625,9115.19921875,12566.2861328125,11824.31640625,6610.5537109375,10237.7919921875,5695.5322265625,15787.3701171875,319,"potential bp",0.967223708602038]
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[258.104029080102,622.808096313476,0,0,0,2946.83422851562,2183.32592773437,2128.10766601562,1830.52917480468,6435.875,7634.23828125,6444.2900390625,7187.1044921875,6545.4375,6472.376953125,9528.0576171875,7900.15087890625,6937.2451171875,7787.55029296875,7626.28125,6686.8662109375,5761.41162109375,5105.8232421875,5236.58740234375,8828.6572265625,319,"bp|C13 isotope #1",0.966890555068581]
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[273.03491174187,1374.18000030517,0,0,0,0,0,0,0,15546.7890625,14207.56640625,17026.048828125,14462.455078125,21643.951171875,16017.0849609375,15659.7314453125,21591.6015625,20429.45703125,17761.384765625,21057.560546875,18367.81640625,17243.1640625,20725.34765625,14537.4892578125,13827.404296875,320,"sodium-formate",0.977125876894951]
[363.004212194164,1372.91062927246,0,0,0,0,0,0,0,9759.4189453125,8928.5595703125,8640.958984375,9571.6689453125,14530.837890625,9136.796875,8141.00927734375,14243.412109375,12616.2138671875,12502.6171875,11523.1630859375,10996.2197265625,10762.7861328125,13389.4853515625,10171.16015625,8014.1787109375,320,"potential bp",0.967897910047102]
[227.029370478356,1373.00814056396,0,0,0,0,0,0,0,8816.4296875,8593.4091796875,8868.376953125,7033.92822265625,13391.8935546875,8634.826171875,8404.8544921875,11413.1748046875,10906.27734375,11153.6865234375,11987.294921875,10988.580078125,9585.90234375,12026.7568359375,9226.869140625,8158.158203125,320,"2M+Na",0.968305671433879]
[430.992008554606,1373.10688781738,0,0,0,0,0,0,0,7392.18115234375,8037.81494140625,6148.755859375,5449.38623046875,11015.8134765625,7082.6318359375,8203.0478515625,10427.0986328125,9317.0888671875,8959.69140625,11099.37890625,9183.76171875,8481.845703125,9993.234375,7386.5673828125,7263.38427734375,320,"potential bp",0.953372323683617]
[498.979386675066,1372.03625488281,0,0,0,0,0,0,0,5641.0107421875,4729.37158203125,5083.77783203125,4589.4814453125,8006.2041015625,5562.11474609375,5689.703125,9015.701171875,6969.54931640625,6537.29541015625,6769.72412109375,7121.07275390625,5710.7470703125,8011.7001953125,5612.078125,4804.24072265625,320,"potential bp",0.931073646944305]
[192.074262520003,1375.39435610563,1278.71740722656,1017.03356933593,844.816040039062,2751.697265625,2183.87036132812,2436.6142578125,2093.76879882812,3918.5830078125,4364.07666015625,4200.89306640625,4078.61547851562,4626.54638671875,3542.75634765625,5559.32373046875,6502.70703125,5025.83837890625,4272.46875,5017.0498046875,3465.609375,3383.7783203125,3508.49291992187,3186.21508789062,5566.19091796875,320,"fragment?",0.900483719184747]
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[634.953926465577,1373.10500335693,0,0,0,0,0,0,0,3015.28686523437,2697.37182617187,2297.38647460937,1799.39892578125,5500.46142578125,2287.1337890625,2813.39086914062,4651.8798828125,3599.20874023437,4066.8505859375,3764.05786132812,3145.75366210937,2824.98803710937,4428.67626953125,2778.43115234375,3958.68432617187,320,"potential bp",0.814612799049606]
[206.050871763206,1375.46625518798,0,0,0,0,0,0,0,3131.99169921875,3151.69213867187,3536.85375976562,2921.22705078125,5001.70068359375,3174.46508789062,2893.73559570312,4069.60888671875,3791.08740234375,3092.1162109375,4102.13671875,3743.36694335937,3377.19482421875,3913.2939453125,2804.33740234375,3457.66235351562,320,"bp|C13 isotope #1",0.894954001496057]
[151.532836073481,1378.93436431884,0,0,0,0,0,0,0,2825.75048828125,2886.46435546875,2456.97338867187,2797.49169921875,4067.77172851562,2222.19384765625,2570.60571289062,3331.33154296875,4295.55615234375,2541.55737304687,2928.392578125,3066.88647460937,3570.0205078125,3329.2314453125,2748.83276367187,2387.44409179687,320,"fragment?",0.849590320598587]
[221.021515529777,1377.57125091552,0,0,0,0,0,0,0,2502.78173828125,2296.14526367187,3141.89453125,2911.62426757812,3929.13134765625,2958.98901367187,2296.1611328125,3681.47998046875,4165.5009765625,3289.80932617187,3762.7548828125,3234.55346679687,3758.59252929687,3747.80029296875,2490.45434570312,2761.01000976562,320,"salt (Na<>K)",0.927391180848232]
[702.940089480312,1370.28376770019,0,0,0,0,0,0,0,2480.7177734375,2857.16625976562,1921.29028320312,1404.08874511718,3561.26489257812,2131.58520507812,2467.52368164062,3749.775390625,3371.99438476562,3204.18359375,3266.56079101562,2524.5869140625,1956.82092285156,3039.30444335937,2021.07629394531,1633.03723144531,320,"potential bp",0.86896105193717]
[127.011850782008,2485.01782226562,74161.8984375,77875.984375,78178.109375,77102.53125,72089.9375,78705.1875,71392.5625,75646.265625,78900.3203125,78452.5859375,83665.375,75231.71875,76371.6484375,108826.9296875,76074.359375,61747.76953125,79939.5859375,65934.0625,71201.109375,71715.5078125,72140.2734375,70993.765625,68347.953125,321,"bp",0.80241451617632,1]
[149.047550703516,796.953900146484,0,0,0,107656.6796875,79576.90625,108721.1328125,94460.71875,23831.685546875,30251.41015625,38685.140625,45072.7265625,37435.3828125,29816.708984375,26905.87109375,41186.83984375,38643.34375,27076.791015625,28191.84765625,26798.658203125,35329.765625,31193.806640625,26889.333984375,30209.314453125,322,"bp",0.979273215660604,1]
[150.050986928288,796.551599121093,0,0,0,6295.26611328125,4874.7275390625,6840.16796875,6039.50634765625,2112.99291992187,2285.97900390625,2543.6787109375,4162.2705078125,2702.0517578125,2765.27026367187,1729.611328125,3092.63916015625,2812.0068359375,2127.01245117187,2461.82666015625,2038.47033691406,2583.01904296875,2295.0986328125,1878.74877929687,2658.04663085937,322,"bp|C13 isotope #1",0.963038665231624]
[220.569432238916,634.923300170898,0,0,0,36077.68359375,35596.66015625,38028.8515625,28978.099609375,77184.7578125,83019.296875,78816.1953125,87898.2578125,63966.265625,58996.73828125,80628.2890625,108036.203125,67058.421875,67463.71875,72946.0859375,58359.82421875,42191.83984375,56643.8125,51732.04296875,80083.953125,323,"bp",0.982007675945074,1]
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[294.086044575432,634.134002685546,0,0,0,9160.751953125,9165.2958984375,9629.373046875,8059.849609375,17881.142578125,20695.650390625,20131.44921875,19956.171875,16150.9150390625,15595.5380859375,20233.287109375,25435.30859375,15982.619140625,16266.6162109375,17337.076171875,13052.8095703125,11187.021484375,14252.63671875,10947.9921875,17364.021484375,323,"potential bp",0.967438726827587]
[386.143405533731,636.207296752929,0,0,0,5233.361328125,4869.8525390625,4390.73046875,4017.18383789062,8943.181640625,11001.3125,10306.3271484375,10282.685546875,8084.455078125,9617.01171875,12108.435546875,14716.2685546875,8677.3525390625,9377.1669921875,11361.8984375,7665.162109375,6726.82568359375,6041.11181640625,6439.05322265625,10791.0732421875,323,"potential bp",0.9685756099046]
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[442.143279193855,633.956100463867,0,0,0,3242.90576171875,3728.13427734375,3124.32592773437,2768.86376953125,5334.1533203125,6492.87646484375,7357.2158203125,6685.9091796875,5726.1416015625,5520.375,6552.048828125,8199.2314453125,5659.0322265625,4748.45654296875,5967.38818359375,3842.19140625,4658.125,4503.09423828125,3577.04760742187,6782.638671875,323,"2-mer|C13 isotope #1",0.948982140108919]
[262.102482634721,635.899116516113,0,0,0,0,0,0,0,3055.54858398437,3245.34057617187,3507.32299804687,3662.76684570312,4778.66455078125,2265.94580078125,2745.82568359375,5376.71533203125,1512.66076660156,1698.84851074218,4801.16455078125,2206.41259765625,1236.65698242187,4084.38720703125,1926.70764160156,2677.2470703125,323,"potential bp",0.913212150739754]
[463.121642657338,635.178298950195,0,0,0,2414.85375976562,2456.86254882812,2667.40747070312,2429.736328125,4536.41552734375,3912.7900390625,3562.3916015625,4296.32568359375,3779.64819335937,4278.66064453125,3627.62060546875,3421.96606445312,2750.58666992187,3044.91577148437,3657.86157226562,3008.61010742187,2395.07397460937,3113.57788085937,2957.09545898437,3673.44311523437,323,"potential bp",0.907069639504583]
[295.08928384358,634.395599365234,0,0,0,1598.89916992187,1733.697265625,1332.84252929687,1270.87036132812,2270.78198242187,2648.55200195312,2867.4072265625,3440.3583984375,2636.0732421875,1746.13977050781,2850.13159179687,4174.05517578125,2219.24438476562,2590.19360351562,2568.6435546875,1603.09790039062,2265.51318359375,1992.33386230468,1413.99072265625,2724.6572265625,323,"potential bp|C13 isotope #1",0.82745654358241]
[312.09660201466,634.419595336914,0,0,0,1769.37658691406,1813.65942382812,1419.78491210937,1401.01330566406,2557.62646484375,3031.22290039062,3371.98828125,2512.00708007812,2716.73486328125,2576.65454101562,2780.18188476562,3661.38842773437,2453.58056640625,2403.74243164062,2928.84741210937,2427.30419921875,2280.0673828125,1855.66284179687,1891.51159667968,3514.03125,323,"potential bp",0.903855980092189]
[180.064470999541,411.448386814283,94463.140625,88915.3203125,98217.4296875,108026.71875,85294.0859375,81039.125,79211.765625,103148.40625,78413.9765625,88102.859375,95812.5078125,69013.5546875,83825.9453125,89934.828125,77051.7421875,66327.0703125,69441.8359375,60558.99609375,79860.203125,75236.0546875,92830.4921875,84848.5859375,71103.640625,324,"bp",0.991263730126017,1]
[180.064469408384,396.54030045219,94463.140625,79319.21875,77940.3359375,108026.71875,77079.5703125,71232.421875,69638.0234375,79972.5546875,92612.34375,84283.6484375,93379.859375,69013.5546875,65134.859375,70346.578125,55554.6015625,46844.86328125,58015.25,56867.125,73284.6484375,67277.125,69830.5546875,83896.9609375,71103.640625,325,"bp",0.96901295574381,1]
[152.033355482815,534.405395507812,0,0,0,25675.771484375,15552.439453125,14726.1298828125,11994.7421875,78881.5,86561.65625,99333.0234375,108025.0078125,52441.34375,57428.89453125,103588.9765625,60482.4375,62281.7109375,68250.078125,63369.83984375,75185.078125,69889.9140625,79858.03125,89422.3984375,81335.984375,326,"bp",0.980057237133741,1]
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[646.504424742649,538.420936584472,0,0,0,0,0,0,0,13076.681640625,13925.3603515625,12766.0283203125,15401.076171875,9746.9931640625,18325.583984375,21597.291015625,8694.6181640625,21980.75,18672.48828125,8661.2353515625,22228.47265625,22555.73828125,8346.4853515625,20184.9609375,23142.146484375,326,"potential bp",0.92230246997674]
[387.127738402645,535.76900024414,0,0,0,6789.9892578125,4283.919921875,4699.50732421875,3382.11962890625,12793.6318359375,11271.7314453125,11183.8115234375,12920.3271484375,9201.8271484375,9454.353515625,11560.1591796875,13295.5048828125,7889.95166015625,8990.345703125,11051.162109375,9807.8974609375,7488.00732421875,8354.2783203125,6948.4814453125,11077.5283203125,326,"potential bp",0.950982129848653]
[193.059872428717,534.520150756836,0,0,0,1509.65075683593,714.505310058593,853.584228515625,632.1474609375,6040.44580078125,6751.3759765625,9178.9384765625,6925.5478515625,6742.5361328125,4416.57080078125,10537.98046875,5745.3583984375,7583.3330078125,6198.01171875,6981.74169921875,6071.03466796875,6909.810546875,7301.939453125,8294.359375,8815.240234375,326,"2M+ACN+H",0.914958163438723]
[212.09888648434,531.410049438476,0,0,0,2786.44873046875,2024.59143066406,3034.19262695312,2489.14477539062,4193.99267578125,5896.34423828125,5566.6513671875,6133.85009765625,4109.2587890625,3723.716796875,5302.08740234375,5257.2724609375,3722.09399414062,3702.669921875,5275.091796875,3605.56713867187,3619.26831054687,3976.89892578125,3033.201171875,4641.1396484375,326,"potential bp|C13 isotope #1",0.854205256480883]
[153.036722047378,534.410153198242,0,0,0,1559.53552246093,923.028930664062,592.120422363281,569.905395507812,4350.3466796875,3385.02563476562,3394.02612304687,4773.18408203125,3159.68920898437,3935.63793945312,4756.85498046875,3437.21435546875,3072.52026367187,3848.22485351562,2670.8056640625,5185.77099609375,3812.04931640625,2979.25708007812,5086.89892578125,3895.36596679687,326,"bp|C13 isotope #1",0.809492728748516]
[317.071869034631,1460.38249511718,0,0,0,94854.65625,97624.3203125,101821.6484375,95116.3203125,107894.546875,95687.0390625,98610.8828125,106368.921875,83473.796875,93380.8828125,101472.9140625,91653.84375,85942.84375,94751.609375,97261.6171875,98275.4453125,89521.9296875,93768.53125,93947.5078125,95618.546875,327,"bp",0.992354284728423,1]
[350.049660704545,1462.30400390625,0,0,0,92031.625,87925.2890625,86108.609375,89736.5703125,59533.54296875,80761.671875,74075.8828125,71595.15625,76797.0625,78105.4453125,64314.73046875,62897.03125,81639.1953125,75240.421875,69815.203125,71233.5546875,84459.3828125,68563.1640625,78424.9921875,77058.328125,327,"potential bp",0.97657935727786]
[171.060360703115,1465.84049682617,0,0,0,80819.421875,72059.1796875,82508.640625,78158.453125,91386.40625,77634.296875,75692.3359375,85719.0859375,78776.671875,77362.8046875,81535.0703125,81438.4296875,73936.453125,74387.1796875,77495.1484375,82243.96875,72063.3671875,83268.8359375,75564.4375,77829.25,327,"fragment?",0.982777523056806]
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[276.045218811215,1456.94599609375,0,0,0,32469.650390625,30632.220703125,31246.212890625,33380.0546875,33811.8984375,32241.150390625,32370.87109375,31726.560546875,24171.625,26670.498046875,29660.751953125,31742.111328125,26891.05078125,32781.34375,30199.76953125,30697.810546875,28278.9453125,27163.462890625,29203.693359375,29076.474609375,327,"2M+ACN+H",0.974417592667201]
[284.057863467228,1454.74700927734,0,0,0,24196.421875,24987.1875,24763.38671875,19988.361328125,25444.279296875,21911.6484375,25491.74609375,24606.79296875,24281.2265625,22111.099609375,24757.814453125,26341.919921875,26606.82421875,24387.17578125,23351.56640625,23562.755859375,23607.537109375,24383.775390625,21096.1328125,24675.919921875,327,"fragment?",0.967312511480854]
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[199.131643950347,1228.24349975585,0,0,0,11716.1953125,11452.693359375,10603.671875,8553.8984375,21850.103515625,25036.814453125,24734.751953125,25732.646484375,23550.822265625,25628.6171875,37746.5625,41348.06640625,26979.208984375,26143.20703125,36146.44921875,23383.201171875,16613,19300.142578125,15724.384765625,36432.58984375,328,"+/-CO2CH2",0.986492674672063]
[258.140279521842,1228.33450317382,0,0,0,3650.01586914062,2402.99194335937,2729.81616210937,2168.89477539062,6397.845703125,6839.96826171875,7333.80029296875,7390.47314453125,6089.68212890625,7382.302734375,9939.86328125,9121.58203125,6586.55908203125,7427.5703125,8017.01220703125,6262.31689453125,4962.4755859375,4635.7978515625,4369.31494140625,9428.6865234375,328,"bp|C13 isotope #1",0.948164176017184]
[230.089655734329,1233.46149902343,0,0,0,1638.35583496093,1241.55017089843,1359.92065429687,1003.10296630859,3656.42895507812,4019.52075195312,4051.39770507812,4161.07666015625,3419.21313476562,3212.21850585937,4457.302734375,5083.583984375,3355.3359375,4029.30419921875,4540.50341796875,2891.84497070312,2718.71166992187,2518.591796875,2334.8056640625,4336.7978515625,328,"fragment?",0.93667032616561]
[249.10351675932,1230.9625,0,0,0,1976.69348144531,1288.03833007812,1232.42419433593,1135.33959960937,3587.27514648437,3699.09692382812,3003.68920898437,4254.31494140625,2724.21240234375,3237.63208007812,4909.34228515625,5020.4580078125,2883.17822265625,3017.64892578125,3951.08520507812,3180.27978515625,2745.61376953125,2129.24682617187,2213.0048828125,3882.39111328125,328,"fragment?|C13 isotope #1",0.917141413827288]
[236.08234479375,1233.64749755859,0,0,0,2091.33471679687,993.2841796875,1163.38244628906,1099.18322753906,2268.82885742187,2340.07202148437,2640.73168945312,3062.87939453125,3363.27319335937,2024.2431640625,3453.830078125,4834.4248046875,3219.6630859375,2502.14306640625,3502.5634765625,1881.97668457031,1913.26538085937,1652.388671875,1293.22094726562,3319.6435546875,328,"fragment?",0.8836492635327]
[850.254574945229,1231.32050170898,0,0,0,2366.80053710937,2103.37915039062,1693.97094726562,1531.82946777343,3006.34814453125,2415.12353515625,2816.134765625,3238.90258789062,2055.67431640625,2864.67700195312,3655.857421875,3471.42333984375,1760.16809082031,2708.07983398437,4794.10595703125,2911.86376953125,1744.91552734375,2167.4306640625,1594.8271484375,3071.68115234375,328,"potential bp",0.862084753851219]
[200.134988482253,1229.84351196289,0,0,0,773.795593261718,967.208251953125,1019.60986328125,761.831665039062,2067.2236328125,2221.30688476562,2139.61669921875,3189.61206054687,2393.47192382812,1843.39050292968,3214.36499023437,3384.52587890625,2151.98999023437,2420.05493164062,3109.556640625,2536.7412109375,2044.21325683593,1453.66833496093,1690.5849609375,3068.3935546875,328,"+/-CO2CH2|C13 isotope #1",0.908095414619068]
[213.122181451676,1261.57548828125,0,0,0,17739.654296875,17264.751953125,18122.408203125,12633.4931640625,40199.859375,49199.6015625,45048.0859375,56412.578125,48291.125,45396.8515625,85270.484375,106266.515625,47611.53125,47857.296875,73091.1171875,39771.44921875,32952.94921875,30245.783203125,25603.693359375,76902.625,329,"bp",0.980460075537164,1]
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[201.110874410061,1262.01501464843,0,0,0,6477.43408203125,7298.94482421875,5947.8662109375,5565.3193359375,11120.67578125,11993.48046875,13176.8017578125,13450.146484375,11419.5576171875,13408.634765625,17079.931640625,20187.056640625,11548.8232421875,13101.580078125,15144.5927734375,10859.841796875,8368.5712890625,10350.3623046875,7147.27392578125,18744.55078125,329,"fragment?",0.976990919443701]
[261.095587984109,1265.91549682617,0,0,0,5023.44482421875,3146.11791992187,3643.96997070312,2324.21923828125,10661.9921875,12979.34375,13754.5478515625,14176.935546875,9586.2353515625,11206.416015625,18074.529296875,19215.130859375,10728.6572265625,13494.7919921875,12688.0546875,10990.6982421875,8143.705078125,7742.6103515625,8527.5302734375,15418.4970703125,329,"potential bp",0.981136802912369]
[265.066995746093,1261.0669921875,0,0,0,4384.099609375,2745.57983398437,2831.41870117187,2307.42651367187,8015.17626953125,10302.5234375,8522.2578125,10063.744140625,7819.95654296875,7671.73583984375,15036.802734375,15076.8720703125,9981.4580078125,9626.9765625,11646.041015625,7960.0283203125,6685.26318359375,6365.615234375,7645.72119140625,13038.64453125,329,"potential bp",0.96968783806236]
[190.058587360763,1260.68249511718,0,0,0,1406.47875976562,1260.05786132812,871.173950195312,706.280944824218,5222.177734375,6627.2841796875,6474.6865234375,6765.92578125,6826.1298828125,8126.34326171875,6675.84814453125,9605.5048828125,8837.4189453125,7879.494140625,8796.5322265625,5613.23828125,6429.7958984375,5472.3837890625,4698.35986328125,6353.712890625,329,"fragment?",0.963812997367793]
[214.12536737056,1261.83348999023,0,0,0,1585.35864257812,1282.03820800781,1246.46374511718,1306.88146972656,3743.02465820312,3138.12866210937,3299.40966796875,3239.11059570312,3594.71655273437,2834.693359375,4887.59326171875,5856.0146484375,2876.45825195312,3197.93334960937,4291.6123046875,2518.86840820312,2404.564453125,2474.0546875,1714.64807128906,3973.966796875,329,"bp|C13 isotope #1",0.935456641722339]
[244.088054175495,1261.1544921875,0,0,0,1367.58264160156,638.953979492187,652.01904296875,717.356872558593,2408.31860351562,2447.96240234375,2558.556640625,2279.73950195312,2727.56469726562,2774.150390625,3953.1474609375,4774.0859375,2202.48706054687,2621.89721679687,3214.3212890625,2150.974609375,2023.60363769531,1588.01440429687,1823.94921875,3586.06030273437,329,"potential bp",0.939081181722237]
[86.0844135565207,2193.59259298573,24143.939453125,40422.37890625,59079.87109375,97583.640625,96786.3671875,82509.4375,91121.5546875,97195.6015625,105989.0078125,105686.328125,101666.40625,78006.7890625,82018.21875,67109.609375,73879.9453125,82461.375,85360.0625,72644.078125,74752.515625,83345.9609375,82886.96875,74608.7734375,66576.3046875,330,"bp",0.951841100990898,1]
[82.5097582467725,32.2368274667988,25127.787109375,28524.060546875,24172.609375,26540.23828125,24453.30078125,33296.96484375,27114.6171875,105068.46875,27011.591796875,25251.61328125,28193.720703125,27439.19921875,26755.998046875,75033.5703125,23432.353515625,21998.67578125,27937.259765625,22434.720703125,28574.380859375,72242.1328125,24776.998046875,25792.88671875,87443.8203125,331,"bp",0.955279586020183,1]
[78.0106486959755,2560.91957158627,94307.390625,100568.0859375,96612.28125,104883.8203125,95255.65625,99197.6484375,101119.4765625,93897.1875,99846.890625,99757.765625,104855.2265625,91464.359375,102414.0234375,91436.5,95518.5546875,101389.625,97970.09375,101973.3359375,99488.5,101362.8984375,99068.40625,97645.8046875,100733.40625,332,"bp",0.944530282008789,1]
[349.077069611095,1081.79063415527,0,0,0,0,0,0,0,42483.8671875,51774.98046875,48269.3359375,40981.12109375,82188.625,104165.0234375,59583.25,45264.953125,87149.046875,57975.6328125,37416.7578125,74654.7578125,64263.515625,44956.8359375,29522.052734375,38397.328125,333,"bp",0.967748328005019,1]
[168.089450069651,1822.28400268554,0,0,0,31020.091796875,32408.396484375,32660.0546875,29664.466796875,59987.82421875,73410.1875,68629.6953125,67339.921875,64732.1796875,55250.9765625,81134.6015625,104039.875,57197.4375,64661.203125,88913.1484375,60359.4296875,46718.08203125,62171.5859375,39471.67578125,70052.9296875,334,"bp",0.984282142577986,1]
[151.063100102721,1822.9944946289,0,0,0,4009.86328125,4309.72509765625,4580.10791015625,3420.91723632812,7101.11083984375,6405.22412109375,10070.259765625,8410.6767578125,6988.4775390625,6159.28955078125,9324.896484375,10317.0400390625,6660.3818359375,6928.0634765625,10640.5537109375,6567.85693359375,5787.6123046875,6994.15478515625,5752.1826171875,7286.05712890625,334,"minus nh3",0.970204841435268]
[169.092735751996,1823.23201293945,0,0,0,2461.18701171875,3267.16259765625,2614.8740234375,2285.22216796875,3931.56982421875,4830.76611328125,4546.91162109375,5676.92919921875,4516.44970703125,4169.35986328125,5245.1337890625,6337.70166015625,3881.01879882812,4252.408203125,5251.86474609375,4257.451171875,2658.52197265625,3694.94213867187,3325.27124023437,4537.28076171875,334,"bp|C13 isotope #1",0.913650293520437]
[104.558254681668,1822.90158562911,0,0,0,2045.44128417968,1926.18029785156,2259.46948242187,0,3024.0234375,3577.17895507812,2948.56274414062,3983.97338867187,3659.62768554687,3462.39477539062,3190.35522460937,4841.390625,3163.810546875,2771.66479492187,3735.07153320312,3206.21606445312,2276.57348632812,3360.02514648437,2520.45849609375,3193.79443359375,334,"fragment?",0.826692912232581]
[204.07432692027,1238.12899780273,0,0,0,25245.3671875,16024.025390625,16824.53515625,12296.14453125,65920.5234375,78318.6328125,66049.859375,74565.8359375,54886.5390625,60154.67578125,101648.9765625,103662.0703125,66380.203125,73312.7265625,78575.65625,52553.70703125,43787.5703125,43827.7109375,38433.7265625,80396.6796875,335,"bp",0.981278372196093,1]
[220.105384831801,1243.15949096679,0,0,0,18248.958984375,12634.619140625,13058.3037109375,10423.7373046875,36561.78125,41448.58984375,41449.55078125,41647.73828125,31358.029296875,32078.068359375,59810.57421875,65685.53125,37565.3828125,40107.296875,54026.921875,34232.046875,24576.052734375,27283.96875,25426.84765625,48040.6953125,335,"potential bp",0.978737281114114]
[186.063717055266,1237.975,0,0,0,10028.13671875,6542.48779296875,7569.13916015625,4455.7431640625,23130.6953125,26552.986328125,23651.845703125,28026.248046875,19150.771484375,22485.86328125,34072.44140625,37513,23589.015625,28312.8359375,26068.572265625,18368.341796875,17852.322265625,15186.3076171875,14597.9306640625,31970.876953125,335,"minus h2o",0.981086343311443]
[238.105980481566,1243.07100830078,0,0,0,3548.57739257812,2730.70629882812,2329.61572265625,2561.40478515625,9271.3505859375,8383.583984375,7543.1552734375,8478.205078125,6790.65478515625,7199.56201171875,14727.0771484375,19617.36328125,7916.513671875,8863.3955078125,11775.978515625,6715.5537109375,5492.93701171875,6810.9716796875,5420.8349609375,11627.380859375,335,"potential bp",0.966647370223905]
[358.184764258842,1244.01100463867,0,0,0,4446.4609375,2996.22705078125,3990.98364257812,3169.46313476562,6749.03369140625,7162.95166015625,8180.48974609375,9105.669921875,5959.66162109375,5781.640625,10921.3701171875,10987.6953125,6096.759765625,7860.966796875,8435.345703125,5784.04150390625,5446.6015625,5595.74462890625,4831.4697265625,8875.263671875,335,"potential bp",0.952415327103459]
[248.064125193976,1240.0542056435,0,0,0,1085.13671875,0,923.850036621093,743.54931640625,4490.32470703125,5650.9248046875,5590.283203125,5606.81787109375,5062.91650390625,5718.76611328125,4943.4765625,7249.9287109375,5549.31982421875,5095.412109375,7181.87158203125,4267.11279296875,4653.279296875,4989.89697265625,4003.4267578125,6358.0703125,335,"CO2",0.965111746767396]
[262.079608939448,1237.44548950195,0,0,0,2580.68579101562,956.2275390625,1700.80676269531,1052.15185546875,3568.97973632812,4863.869140625,4534.00439453125,5496.00390625,3676.91088867187,5607.5673828125,5600.92138671875,6611.4951171875,4849.205078125,4489.150390625,5758.982421875,4603.208984375,3864.94091796875,3256.82446289062,4189.69482421875,6470.89990234375,335,"+/-CO2CH2",0.943818740643681]
[333.116671244308,1239.15700683593,0,0,0,2952.005859375,2476.81372070312,2036.01623535156,2377.57592773437,3972.37426757812,3643.0087890625,3549.314453125,3618.64770507812,4044.31298828125,2384.50268554687,3679.33666992187,5285.0361328125,3497.51098632812,3097.84399414062,4732.8056640625,3040.24658203125,2317.18286132812,2482.3681640625,2197.68920898437,3522.1044921875,335,"potential bp",0.944283151944824]
[205.077683448538,1238.97100219726,0,0,0,1971.84741210937,1554.1572265625,1667.15747070312,1297.07556152343,3714.251953125,3875.11010742187,4203.943359375,3655.9453125,2950.79760742187,3524.95727539062,4419.97021484375,5195.25537109375,3725.6689453125,4000.05737304687,4673.73291015625,3772.509765625,2579.62377929687,2129.81787109375,2573.00122070312,4296.19873046875,335,"bp|C13 isotope #1",0.942458865270921]
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[226.056115287877,1238.48450317382,0,0,0,1444.44470214843,868.406677246093,1149.34924316406,836.142456054687,2263.3642578125,3063.00219726562,2836.66845703125,2648.40283203125,2400.58618164062,2844.04370117187,3712.91943359375,3602.60620117187,2640.04833984375,3645.74365234375,2539.14868164062,1936.95446777343,2313.67333984375,1780.96606445312,1793.19543457031,3309.18798828125,335,"2M+Na",0.886666176443237]
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[146.113388196996,794.774623870849,0,0,0,0,0,0,0,3079.09790039062,3888.28442382812,4999.5869140625,3246.6669921875,1358.11999511718,2402.5380859375,2208.01000976562,1516.25158691406,1800.32995605468,1214.25793457031,1327.76550292968,1837.25915527343,2073.1357421875,1683.39135742187,1722.02978515625,2481.58813476562,389,"bp|C13 isotope #1",0.88907057026341]
[152.131034581464,792.375598144531,0,0,0,0,0,0,0,2080.15869140625,3133.12255859375,3591.14990234375,3988.20068359375,2861.90454101562,2852.09375,2505.1015625,0,3945.85595703125,1565.94458007812,3050.4619140625,3721.00927734375,2996.38012695312,2156.365234375,1829.13171386718,3397.23388671875,389,"potential bp",0.926590219755322]
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[259.16029177112,443.53967030843,0,0,0,2045.935546875,1383.52612304687,2608.2314453125,1553.02490234375,8699.583984375,13097.3388671875,13283.052734375,16467.208984375,3921.396484375,0,0,0,0,0,0,2131.78979492187,0,4937.6318359375,2445.01635742187,0,398,"methylation (-H2O)",0.929265195123944]
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[140.106048675439,1279.68434740149,24156.376953125,22081.181640625,21867.9609375,35488.2421875,32180.92578125,34427.75390625,29297.158203125,46809.05859375,59965.97265625,56139.61328125,54974.078125,53594.09765625,56573.28125,28976.083984375,30282.529296875,64071.0859375,58750.10546875,44488.40625,51403.5078125,51718.38671875,49451.26953125,44644.26953125,54404.37890625,399,"bp",0.988620408880692,1]
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[323.051287948659,1273.84788754111,512.112976074218,0,0,0,730.720642089843,752.823364257812,0,4301.61865234375,4076.59301757812,4769.67822265625,3324.18774414062,5821.73681640625,6326.61767578125,3304.83740234375,2227.59301757812,6304.39599609375,6355.13818359375,2898.73193359375,4566.11181640625,5753.40380859375,3318.32568359375,3195.70043945312,1694.17041015625,399,"potential bp",0.957143416972144]
[262.516452150367,1273.77750396728,0,0,0,0,0,0,0,2837.99633789062,3055.49633789062,3359.63793945312,2746.85107421875,5384.81982421875,4934.2978515625,2963.71044921875,1089.53088378906,5991.91552734375,4817.64404296875,2827.833984375,4417.3291015625,5329.046875,3863.36401367187,3331.13208007812,2818.8291015625,399,"potential bp",0.941381985080789]
[254.093144280836,1285.48648071289,0,0,0,2396.90625,2716.599609375,2420.16528320312,1702.97937011718,4068.94189453125,4523.85009765625,4891.32763671875,5240.45703125,2476.14599609375,4663.923828125,2565.27319335937,2873.22900390625,4150.765625,5221.6484375,2828.1005859375,4071.9072265625,4124.0947265625,2465.21997070312,3339.04272460937,5081.298828125,399,"potential bp",0.947174941731492]
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[207.093038406025,1281.15599975585,0,0,0,1360.27795410156,1393.69750976562,999.2001953125,1504.5302734375,2361.80004882812,3503.75390625,2718.91552734375,2778.26904296875,2592.41528320312,2295.94750976562,2373.2861328125,2662.65185546875,3098.51586914062,2670.046875,2832.556640625,2341.9384765625,2023.61547851562,2103.982421875,1753.10754394531,2936.96801757812,399,"potential bp",0.953498461492825]
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[187.03528972441,1453.55500488281,0,0,0,41378.609375,29330.640625,35246.19921875,38014.796875,39786.859375,28703.4609375,40017.61328125,41528.55078125,35452.79296875,32640.759765625,35846.11328125,30017.560546875,33710.28515625,32664.302734375,40411.1328125,35563.99609375,41728.32421875,33026.26171875,33562.41796875,34783.8125,452,"bp",0.945827893017901,1]
[477.295232235787,496.805747985839,0,0,0,41401.37890625,36229.1171875,29860.83984375,28959.8515625,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,453,"bp",0.951080548707451,1]
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[118.08988484612,1099.70449829101,0,0,0,1772.79577636718,11726.32421875,11752.3720703125,8884.9931640625,4522.69482421875,24169.275390625,38063.56640625,6620.63916015625,20814.5234375,32147.703125,31050.048828125,41221.5234375,6928.19921875,23349.052734375,8274.107421875,18378.09765625,9501.9716796875,11962.091796875,20545.197265625,9627.25390625,455,"bp",0.982385887433191,1]
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[600.51096903853,295.811691284179,0,0,0,0,0,0,0,12698.931640625,10089.763671875,7609.85205078125,6298.904296875,36543.54296875,33058.95703125,27488.44140625,33188.99609375,37992.16796875,33686.4453125,27973.921875,35518.6640625,40641.38671875,28709.96484375,32268.63671875,35517.71875,457,"bp",0.937906680669007,1]
[933.628988728787,300.169478706691,7656.6474609375,8156.240234375,9723.591796875,6768.853515625,7220.48486328125,5021.08837890625,9347.763671875,12021.9794921875,9815.2333984375,11964.0400390625,9396.9453125,18131.861328125,16170.3818359375,23709.35546875,14144.3369140625,16572.078125,13398.8515625,8462.6162109375,15076.884765625,23516.58203125,18018.05078125,13551.7255859375,23026.658203125,457,"potential bp",0.912457002813823]
[748.415453134053,300.240999968155,5273.69873046875,5510.36962890625,5073.6240234375,7311.1279296875,4935.9326171875,3191.91918945312,4595.1015625,7431.88916015625,6456.14111328125,5763.025390625,6336.7822265625,12536.265625,10295.966796875,15838.6259765625,10380.259765625,9743.107421875,10812.025390625,4774.755859375,10981.9697265625,18193.111328125,10945.5234375,11451.849609375,12810.2451171875,457,"potential bp",0.909124102208525]
[916.60101369221,301.373999554178,3084.80102539062,3766.9853515625,3735.2841796875,6291.8505859375,3744.60498046875,2104.17236328125,3036.40380859375,5888.83251953125,4285.41845703125,4905.85546875,4408.4873046875,9217.255859375,7218.1220703125,15327.265625,10834.931640625,10347.8046875,9522.037109375,4585.10400390625,9051.6982421875,12969.87890625,12698.6259765625,8946.4287109375,15105.271484375,457,"potential bp",0.816634664623894]
[686.522861233047,293.323155329777,0,0,0,0,0,0,0,1095.83630371093,0,0,0,9052.0517578125,8196.541015625,7683.5009765625,9778.1181640625,13460.91796875,7513.99462890625,7774.86328125,9647.3955078125,7017.41015625,7994.8544921875,6501.6220703125,7805.73583984375,457,"potential bp",0.919373851044361]
[127.068781955765,1810.2105102539,0,0,0,16963.55859375,10909.1376953125,9459.7265625,8530.6796875,26986.880859375,28825.376953125,27989.568359375,33515.8203125,28118.076171875,25498.658203125,40261.4296875,39138.08203125,28033.06640625,31864.86328125,31085.400390625,24557.689453125,18535.232421875,18547.93359375,21375.794921875,39475.9609375,458,"bp",0.976774211867361,1]
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[126.060910825737,1809.41300659179,0,0,0,2228.1396484375,1809.6396484375,1827.34838867187,1304.65808105468,3384.11108398437,2765.70678710937,3711.7294921875,3848.10717773437,3120.09008789062,2656.5869140625,4443.34814453125,4339.90869140625,3061.23266601562,2638.84106445312,4287.57568359375,2366.02124023437,2081.60620117187,3310.81860351562,2830.97338867187,3998.31958007812,458,"hydrogen",0.892852088055702]
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[324.035460898667,868.244247436523,0,0,0,0,0,0,0,17649.287109375,21035.3359375,23356.619140625,21926.451171875,14166.40625,12535.4306640625,17113.513671875,15332.955078125,14860.201171875,18908.177734375,28908.80078125,21013.671875,17948.9765625,38708.45703125,31619.716796875,32043.07421875,462,"bp",0.97089386760206,1]
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[214.075804133713,262.73336138044,0,1671.98693847656,1146.38549804687,0,0,2173.07299804687,990.017822265625,5257.78662109375,4190.00390625,5485.1708984375,5769.9609375,0,0,1765.07141113281,0,1055.89001464843,1949.44689941406,0,0,1262.76770019531,0,1379.84155273437,1421.7998046875,464,"butylation",0.938564178338053]
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[273.86557711864,1293.97175867417,0,0,0,0,0,926.737243652343,0,16536.47265625,20430.01171875,23093.697265625,23963.017578125,33959.7265625,29883.009765625,26313.70703125,33968.546875,36853.74609375,24450.609375,35550.54296875,23996.9375,35488.83984375,29547.826171875,19517.609375,28986.27734375,469,"bp",0.972869002445036,1]
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[205.87819953234,1292.33250427246,0,0,0,0,0,0,0,6364.708984375,7231.92138671875,7723.05517578125,6982.580078125,12888.6123046875,12042.294921875,8482.1513671875,10772.1005859375,11627.9208984375,9292.73828125,13837.2470703125,8558.7275390625,12415.4248046875,10921.6943359375,6894.01708984375,9216.712890625,469,"sodium-formate",0.955912867311727]
[425.814682987847,1293.03187561035,0,0,0,0,0,0,0,2352.9736328125,2762.02612304687,3015.5380859375,2676.62573242187,4892.7705078125,3489.99877929687,3340.38793945312,4243.60302734375,6805.453125,3718.82934570312,5451.75146484375,3841.47998046875,4853.685546875,3929.01416015625,2739.1015625,3491.220703125,469,"potential bp",0.904435905924386]
[275.8637630187,1293.53248596191,0,0,0,0,0,0,0,3078.03198242187,4305.80078125,5183.1787109375,3817.48315429687,6602.1728515625,5623.92529296875,4767.2744140625,5966.88330078125,6377.20458984375,4609.3896484375,6151.92529296875,5147.57763671875,6650.6279296875,5892.47119140625,4325.85986328125,6136.00390625,469,"bp|S34 isotope #1",0.949409691295651]
[561.789273518055,1293.63749694824,0,0,0,0,0,0,0,2499.08764648437,3224.68334960937,3831.16015625,3904.75415039062,6631.9736328125,5525.78759765625,4561.3095703125,6038.39599609375,6030.287109375,3900.78393554687,5596.3779296875,4805.26025390625,4500.75341796875,4021.26904296875,3335.1044921875,4784.3037109375,469,"potential bp",0.93859525920351]
[629.776338483073,1294.43498992919,0,0,0,0,0,0,0,2794.1455078125,3887.85888671875,3722.06591796875,3385.1015625,6426.87939453125,6439.05615234375,5424.3623046875,6443.42431640625,5786.7744140625,3635.62060546875,6482.4794921875,4312.916015625,4472.43115234375,4486.2880859375,2669.4697265625,5373.865234375,469,"potential bp",0.865808041337375]
[208.940028322867,1290.19374847412,0,0,0,0,0,0,0,4480.8388671875,3986.001953125,4001.51293945312,4904.52978515625,4642.755859375,4531.4775390625,4380.95751953125,4987.4208984375,4939.6435546875,4981.9267578125,5010.34326171875,5887.705078125,6100.298828125,5394.10986328125,5328.5830078125,4523.59619140625,469,"fragment?",0.883246900914644]
[493.802021772645,1292.53562164306,0,0,0,0,0,0,0,2552.45849609375,3349.70288085937,3680.66015625,3442.376953125,5688.43310546875,5017.75634765625,4286.80322265625,5821.11279296875,6009.3486328125,4317.71142578125,5987.77978515625,4811.75830078125,5440.029296875,4164.95703125,3245.78588867187,4381.3642578125,469,"potential bp",0.909977085136701]
[319.86154524938,1294.97722710503,0,0,0,0,1016.52014160156,1181.91833496093,0,2993.71240234375,3347.53369140625,3256.58618164062,4377.74560546875,3975.66796875,4116.634765625,4100.65966796875,2887.28784179687,5355.8154296875,3546.6884765625,4326.63720703125,3665.21044921875,3881.7734375,4007.17626953125,3879.95458984375,3926.06127929687,469,"potential bp",0.923002972754663]
[411.838295480967,1294.93186950683,0,0,0,0,0,0,0,2253.1796875,2582.65405273437,3065.46752929687,3306.53540039062,4687.44482421875,4066.0029296875,3300.07543945312,3631.26611328125,4479.658203125,3572.69384765625,4074.52197265625,3133.80297851562,3633.7939453125,2539.00415039062,2276.71411132812,3847.45336914062,469,"potential bp|N15 isotope #2",0.903168075031024]
[343.85110568694,1293.11687469482,0,0,0,0,0,0,0,1725.73205566406,2748.40698242187,2624.7255859375,2975.86010742187,4489.56201171875,3686.41723632812,2783.80249023437,3677.30151367187,4016.14184570312,2958.37255859375,3716.42407226562,3128.84106445312,3658.13818359375,3035.126953125,2607.93994140625,3561.03271484375,469,"potential bp",0.928836186776713]
[357.826969404364,1292.53250885009,0,0,0,0,0,0,0,1539.49597167968,1411.97509765625,2399.61596679687,1767.75830078125,2709.234375,2279.28881835937,2345.6064453125,2331.07275390625,3026.13134765625,1907.18530273437,2923.11987304687,1895.45324707031,3056.36401367187,2314.42114257812,1932.04528808593,2462.36108398437,469,"potential bp",0.90409818335054]
[465.3217656614,603.086059570312,0,0,0,0,0,0,0,10879.6904296875,14399.759765625,13993.5830078125,12178.0185546875,25784.255859375,36456.52734375,23711.97265625,22615.869140625,19508.19140625,13254.71484375,18099.193359375,16419.02734375,10335.298828125,16104.49609375,8303.7080078125,12229.41796875,470,"bp",0.98265293741363,1]
[471.150176744932,605.179496765136,0,0,0,0,0,0,0,9103.1259765625,9439.8916015625,9973.57421875,8967.556640625,11729.35546875,11901.3505859375,11568.615234375,11522.505859375,15346.9248046875,12642.037109375,10554.1884765625,15514.5224609375,11832.8310546875,7327.05078125,9004.181640625,9201.8046875,470,"potential bp",0.959733085526157]
[466.325279669455,602.371685028076,0,0,0,0,0,0,0,2831.92822265625,4308.79052734375,4210.3193359375,2844.53930664062,6098.49560546875,9588.8271484375,6528.36962890625,4801.45947265625,5071.41552734375,3354.8583984375,4515.84375,3971.93139648437,2744.34033203125,3961.42260742187,1754.36071777343,3357.30004882812,470,"bp|C13 isotope #1",0.938429342989839]
[472.153899778024,603.82225036621,0,0,0,0,0,0,0,1785.12768554687,2192.97436523437,1704.46960449218,1927.33361816406,3194.1240234375,2238.06591796875,2839.39868164062,3057.69311523437,3459.451171875,2748.22338867187,1753.80139160156,4264.62158203125,2992.72045898437,1705.1279296875,1821.06787109375,2078.59838867187,470,"potential bp|C13 isotope #1",0.830498843442732]
[259.127553371704,1132.7739868164,0,0,0,25584.546875,27551.53125,22793.64453125,27767.763671875,18221.458984375,19589.083984375,20932.9921875,12641.611328125,20571.724609375,23331.916015625,8484.666015625,9814.46484375,19650.767578125,15832.6064453125,12172.0283203125,27168.228515625,32582.71875,25642.412109375,35844.2421875,11612.6181640625,471,"bp",0.966898454225732,1]
[153.547631852164,1138.57400512695,0,0,0,14124.1416015625,11677.7373046875,15687.8349609375,16443.423828125,12353.6015625,12764.421875,12645.3642578125,9248.4375,11061.55859375,10889.8154296875,11257.3427734375,8950.8916015625,11832.42578125,10814.509765625,9923.591796875,11972.3515625,8715.826171875,13157.0771484375,13357.7763671875,10725.294921875,471,"fragment?",0.92361470017911]
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[278.162569054241,764.332797241211,0,0,0,22143.951171875,22150.955078125,21998.7109375,18023.400390625,20170.580078125,23704.56640625,24323.5,21048.099609375,22433.298828125,21303.02734375,35668.671875,32732.9296875,25598.57421875,22435.763671875,33568.23046875,22776.80859375,15497.361328125,17043.052734375,15652.5048828125,31968.701171875,472,"bp",0.981298751246778,1]
[279.165930186929,763.380902099609,0,0,0,3585.6826171875,3214.58715820312,3656.44409179687,2736.97265625,3268.69262695312,3551.61547851562,3217.91967773437,3177.86303710937,2976.68505859375,3244.52978515625,4262.82470703125,3941.509765625,2929.3701171875,3211.99829101562,4644.07421875,3169.97314453125,2753.576171875,2351.75024414062,2304.71142578125,4039.59716796875,472,"bp|C13 isotope #1",0.945900294487856]
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[130.924096393967,1163.05712890625,0,0,0,0,2319.66967773437,2272.21557617187,1772.88012695312,0,6135.14794921875,10223.158203125,0,4913.42333984375,8685.7568359375,8517.845703125,10414.3984375,0,6614.275390625,0,4451.69091796875,2579.9423828125,3273.62744140625,4635.474609375,0,671,"bp",0.965338072608358,1]
[375.31107393709,312.01152370287,6075.1611328125,10338.6513671875,6338.03857421875,4503.19140625,7530.04833984375,5543.86962890625,7142.46923828125,10095.8076171875,6943.25927734375,7851.3505859375,8658.9365234375,6379.8193359375,5882.6328125,7660.40625,6115.90625,7440.2880859375,4306.1796875,4201.078125,8411.19921875,5020.27783203125,7683.48828125,7860.41748046875,7279.791015625,672,"bp",0.956365613773389,1]
[202.14251205339,1596.00600585937,0,0,0,3844.8095703125,3404.4970703125,3902.86181640625,2498.68481445312,6159.94482421875,7566.72509765625,7581.62255859375,7461.5849609375,6957.318359375,5597.24462890625,10208.1298828125,10178.1103515625,6250.84130859375,7297.66943359375,8224.181640625,6748.537109375,5099.5185546875,6589.51123046875,5334.9541015625,8949.08203125,673,"bp",0.974076133278285,1]
[192.060501677091,1282.8293762207,0,0,0,0,0,0,0,3668.310546875,5163.50146484375,3643.98461914062,7501.689453125,6516.89013671875,7784.978515625,3053.78881835937,4858.1572265625,10187.1640625,5756.87841796875,5793.92236328125,6707.8701171875,6589.7412109375,6532.2783203125,4711.63720703125,5666.26025390625,674,"bp",0.927369334922287,1]
[700.400430000064,300.693137428977,10183.37890625,7540.740234375,6507.873046875,5329.28173828125,7195.78564453125,3551.48071289062,5189.79833984375,2701.158203125,2627.767578125,3121.83129882812,3021.47045898437,6631.251953125,6657.19580078125,6766.986328125,3467.52685546875,3897.49780273437,5608.7109375,0,4745.3994140625,6420.384765625,4942.0556640625,6135.966796875,5963.40087890625,675,"bp",0.937645638463346,1]
[480.16744477763,291.838060379028,0,3368.1005859375,1730.52526855468,0,0,3536.27416992187,4141.357421875,9097.7216796875,7810.90869140625,10085.33984375,8570.96875,0,6007.90380859375,4879.5068359375,0,5603.1015625,6032.12255859375,0,6419.82666015625,5801.44970703125,0,6526.0322265625,5769.44873046875,676,"bp",0.942372475266615,1]
[243.183119007286,329.412780761718,2516.5244140625,10042.70703125,4262.74853515625,6603.20458984375,1624.68713378906,4681.826171875,4871.2861328125,5344.39453125,5514.98291015625,4545.982421875,4481.80859375,2845.49584960937,3972.72290039062,3157.3466796875,2473.5546875,3480.37915039062,2487.70239257812,3984.638671875,3701.41235351562,4882.38623046875,3739.66357421875,2965.16870117187,6770.2373046875,677,"bp",0.941163580767128,1]
[225.17234751051,327.991522747537,1322.78771972656,8564.6513671875,2453.83374023437,3267.92749023437,1118.46313476562,4662.30078125,2626.41088867187,2919.76171875,2943.02978515625,3013.73046875,3553.625,2772.82690429687,2602.8505859375,2415.48413085937,1720.04321289062,2102.91918945312,1588.2763671875,1677.591796875,2723.31420898437,2792.28442382812,2371.17797851562,2280.30834960937,3693.52587890625,677,"minus h2o",0.908431916888032]
[162.063742191499,1297.8405090332,0,0,0,10024.8974609375,8613.060546875,7829.95263671875,8317.986328125,3030.62475585937,3788.25024414062,4251.90380859375,4084.3017578125,3280.36303710937,3838.099609375,3331.798828125,3157.9404296875,4097.2783203125,3232.79418945312,2960.1787109375,3922.51928710937,5695.67578125,3221.23999023437,5846.87890625,3402.96337890625,678,"bp",0.958841032531516,1]
[162.063738835894,1298.66850585937,0,0,0,10024.8974609375,8613.060546875,7829.95263671875,8317.986328125,4148.185546875,4351.798828125,4251.90380859375,4084.3017578125,4151.80712890625,4762.30126953125,2868.875,3157.9404296875,4097.2783203125,3232.79418945312,3438.40063476562,3922.51928710937,5695.67578125,3667.23828125,4047.07275390625,3028.24487304687,678,"centroid artefact",0.96461577699725]
[291.106106474812,1300.74375152587,0,0,0,4648.20947265625,4166.1025390625,4097.234375,3013.779296875,800.361633300781,1117.96789550781,1101.36242675781,957.100158691406,1187.36791992187,1286.10168457031,0,0,725.530151367187,680.559326171875,0,1117.55297851562,1628.53686523437,1230.03674316406,1769.12670898437,0,678,"potential bp",0.934352416190331]
[223.103305590904,887.189599609375,0,0,0,9545.626953125,7369.28955078125,8139.2060546875,6391.26025390625,2129.19140625,0,0,0,2016.20263671875,4120.58642578125,2950.349609375,5190.9482421875,2854.23486328125,0,3778.61596679687,5363.9755859375,6493.1279296875,6339.78271484375,9980.1123046875,0,679,"bp",0.955941424147393,1]
[335.132222127621,1224.13126373291,0,0,0,0,0,0,0,6153.595703125,5930.84619140625,6152.35888671875,6668.15673828125,8491.4501953125,8764.5712890625,9291.8798828125,7200.4091796875,9950.802734375,7347.9619140625,6917.24365234375,8981.5087890625,9445.0693359375,6968.03466796875,5889.1611328125,8051.85986328125,680,"bp",0.962293255816842,1]
[394.159884631534,1222.78550415039,0,0,0,2473.48999023437,1531.51489257812,1628.65197753906,1561.58618164062,4345.8193359375,4476.3388671875,3922.91381835937,5504.00341796875,3445.48583984375,4108.8154296875,5611.724609375,7741.38330078125,5333.576171875,4738.87939453125,5704.04931640625,4376.43798828125,2688.626953125,3091.61694335937,2701.94116210937,5516.673828125,680,"potential bp",0.923187178611329]
[153.126261734618,846.648265009341,3382.04443359375,2946.53149414062,3243.27319335937,6017.32763671875,8506.412109375,8620.443359375,6998.87841796875,5643.34033203125,6259.57763671875,5521.2763671875,5549.7646484375,5761.876953125,7066.4521484375,4509.71533203125,5250.60498046875,9905.5341796875,4566.0927734375,7246.15576171875,5243.77783203125,8501.9091796875,6229.06005859375,5756.5556640625,6116.2255859375,681,"bp",0.937062278950084,1]
[301.136765231189,308.832002059273,5122.78125,4748.30712890625,3849.57641601562,9849.9208984375,5777.935546875,3838.27099609375,3225.24584960937,3617.74047851562,3664.32470703125,3779.05786132812,3356.50634765625,9558.4287109375,5417.041015625,4979.89111328125,5245.16357421875,6223.22021484375,3214.88330078125,6608.9697265625,5133.5830078125,3063.79028320312,7820.64404296875,4591.86767578125,4441.6123046875,682,"bp",0.863589000496162,1]
[651.506454609865,300.32438307542,3484.45532226562,3807.20678710937,4868.0625,2727.29248046875,3034.00805664062,2956.04321289062,3866.9833984375,4155.9013671875,2168.12353515625,1948.30236816406,1234.05029296875,0,0,0,0,0,9805.603515625,0,0,9844.111328125,0,0,0,683,"bp",0.863986046280395,1]
[250.098238379967,981.637891267475,0,0,0,7172.6240234375,6057.4443359375,5751.76806640625,5303.5302734375,4115.88037109375,2300.67456054687,2096.74194335937,2198.02612304687,6576.20849609375,6970.3505859375,1602.24279785156,0,6225.267578125,3158.3955078125,3300.03247070312,9686.8466796875,6714.33447265625,5937.41015625,6123.37255859375,1939.19018554687,684,"bp",0.934365576143444,1]
[326.242991251358,316.277086340862,2053.26708984375,2491.85693359375,1683.072265625,2976.34252929687,2428.31591796875,2062.6650390625,2716.80444335937,5463.89794921875,5660.62158203125,5543.42041015625,7522.8349609375,4893.1025390625,4290.01513671875,9648.146484375,4016.36401367187,4961.5009765625,4970.189453125,3292.17651367187,5502.2275390625,3695.97729492187,4475.48046875,5878.01513671875,6528.75341796875,685,"bp",0.906721819166972,1]
[312.22728095366,319.668093726748,1461.08544921875,1923.7001953125,1572.53784179687,2136.40063476562,2157.12719726562,0,1697.486328125,2197.61254882812,4382.52001953125,4563.78759765625,6494.509765625,4004.87255859375,2699.04174804687,6282.49169921875,2764.900390625,3754.44677734375,2438.24609375,0,4348.34375,4589.560546875,4085.41162109375,4556.3671875,5206.66943359375,685,"methylation (-H2O)",0.904877857851342]
[334.271523784858,319.886481243631,1193.22680664062,1993.76184082031,1918.91479492187,1294.00952148437,1223.3076171875,1278.26306152343,1546.28942871093,3473.55639648437,3699.47778320312,2964.85205078125,3803.86352539062,2520.365234375,3623.96215820312,4804.26416015625,2388.14038085937,2492.22143554687,1386.08898925781,3149.37353515625,3945.5517578125,2700.560546875,2503.18481445312,3326.080078125,2766.99243164062,685,"potential bp",0.924817259076481]
[81.9376253929432,823.37556523862,3349.59838867187,2750.78686523437,3721.4638671875,8635.98828125,7787.45458984375,8619.220703125,7676.96044921875,7301.1748046875,5942.466796875,7571.9716796875,8408.9150390625,4022.80639648437,6764.265625,7309.98193359375,9626.162109375,8279.087890625,6938.091796875,6730.25830078125,7233.4013671875,7885.7255859375,7680.5771484375,6661.38525390625,6426.689453125,686,"bp",0.930767784495331,1]
[139.110643809896,880.357827891474,2134.30834960937,1655.95690917968,1949.00378417968,3418.18432617187,3567.82861328125,3055.193359375,3386.73217773437,8218.8330078125,7416.341796875,9289.5390625,6760.79833984375,9619.2744140625,7720.43115234375,5438.08935546875,6089.91845703125,9373.529296875,7195.30029296875,7827.2001953125,7493.33740234375,4972.6376953125,7367.826171875,5197.21630859375,6456.375,687,"bp",0.960146149762886,1]
[190.058588012076,1236.1780090332,0,0,0,1406.47875976562,1260.05786132812,871.173950195312,683.356201171875,4088.71630859375,4605.04345703125,4785.66650390625,5407.7255859375,4442.52099609375,5508.0947265625,6675.84814453125,9605.5048828125,4347.9296875,4560.36572265625,7427.42919921875,3319.09619140625,4342.15234375,3971.27661132812,3686.06958007812,6628.126953125,688,"bp",0.937495364372765,1]
[159.017829444017,896.381100463867,0,0,0,5296.5400390625,9510.232421875,4866.6708984375,5572.31689453125,5845.55908203125,5364.7294921875,5580.8515625,5672.8203125,4238.7255859375,6181.0009765625,5291.0908203125,4030.076171875,4894.88818359375,5492.5869140625,4531.8583984375,5051.1708984375,4817.85009765625,6015.54931640625,4480.09033203125,5024.689453125,689,"bp",0.838967446223779,1]
[232.074104049761,899.1123046875,0,0,0,4646.67578125,4164.6552734375,4647.72265625,5119.4736328125,3928.1044921875,3314.33837890625,4754.755859375,5003.0849609375,4505.22265625,4175.7392578125,4877.083984375,4544.5087890625,3318.66015625,4971.1982421875,5497.662109375,3931.17895507812,3235.35815429687,3868.05053710937,3624.693359375,5816.71826171875,689,"potential bp",0.875567187436985]
[159.108757338112,914.98399251302,0,0,0,0,0,0,0,6315.751953125,6932.66162109375,7495.45947265625,5695.142578125,7787.6123046875,5579.37158203125,9483.6416015625,5342.99169921875,7474.400390625,7259.6318359375,8375.4716796875,6550.3466796875,2636.3662109375,4929.40380859375,0,8082.90185546875,690,"bp",0.949041981344054,1]
[144.793017767698,1729.67930385044,0,0,0,0,4087.74560546875,4719.5556640625,3953.71313476562,0,5693.6025390625,9404.1162109375,0,2548.0439453125,5862.1875,7662.47314453125,8771.392578125,0,5220.12060546875,0,3577.5556640625,1979.72241210937,3062.55200195312,3559.64819335937,0,691,"bp",0.979749606156408,1]
[476.205913805279,580.809594726562,0,0,0,5794.58251953125,8375.3525390625,7102.37158203125,7067.525390625,7904.0009765625,7454.67138671875,9336.8544921875,8210.8037109375,5810.75732421875,9185.3369140625,5035.4248046875,6738.90478515625,6538.5751953125,5629.0732421875,5391.18505859375,5976.9453125,7192.43310546875,7265.806640625,5571.97412109375,5411.0673828125,692,"bp",0.915698645084779,1]
[454.326677523566,315.87099688986,3423.48559570312,3164.9599609375,2679.7294921875,3758.81518554687,3523.43530273437,2895.41650390625,3531.88989257812,5876.1259765625,5240.02001953125,3391.71337890625,5926.8740234375,6616.318359375,6684.14453125,6865.29296875,5472.50146484375,6226.876953125,4190.51220703125,3756.41796875,7134.541015625,6808.595703125,8289.3662109375,9332.4228515625,3583.4609375,693,"bp",0.880503791264274,1]
[371.168839131532,383.477400207519,0,0,0,7291.41259765625,4583.48779296875,2724.23510742187,4264.2001953125,7518.97705078125,9316.556640625,7208.35205078125,7416.728515625,5578.90380859375,7965.89404296875,8596.0947265625,7765.06005859375,6321.40576171875,6291.3427734375,7510.24609375,6555.46630859375,4439.92431640625,5142.21533203125,5335.392578125,8259.041015625,694,"bp",0.941432573769646,1]
[265.930458691882,2.78075090863487,5489.60888671875,4683.640625,5356.64013671875,7547.17626953125,6150.10205078125,5657.06201171875,5179.59521484375,3988.15356445312,9308.216796875,7256.1220703125,5505.15771484375,4877.68017578125,5762.1083984375,4605.02197265625,6824.05419921875,3627.26635742187,5198.54345703125,0,6367.880859375,5810.9033203125,5792.84423828125,8026.48388671875,5322.91845703125,695,"bp",0.874418160056391,1]
[163.021812834725,1105.94351196289,0,0,0,6005.0673828125,6798.9833984375,6300.7001953125,6488.97705078125,7973.5556640625,6084.0869140625,5411.55859375,6918.33203125,5978.87158203125,8640.4423828125,4884.8134765625,4399.03564453125,6696.86279296875,7724.1640625,6275.396484375,7789.916015625,8653.2939453125,9025.861328125,9272.31640625,5030.0458984375,696,"bp",0.960494277299707,1]
[177.000934558566,1101.66849365234,0,0,0,6807.4619140625,5476.43359375,6199.0380859375,6194.10791015625,5802.4462890625,5293.4013671875,5035.005859375,5691.02490234375,5419.357421875,5406.56005859375,5491.0380859375,4837.88232421875,4258.3974609375,4922.2470703125,4360.75,6652.70947265625,5174.87548828125,5973.98681640625,5649.4404296875,6573.50439453125,696,"oxidation>H2O elimination",0.950701415043026]
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{"sheet":"Targetlists","index":20,"n_rows":105,"n_cols":16,"rows_kept":105,"hidden":true}
["Standards1","Rtexpected (optional)",null,"Standards2","Rtexpected (optional)",null,"Standards3","Rtexpected (optional)",null,"Example",null,null,"Drug Metabolism",null,null,"Biotransformations"]
["Spermidine",44.76,null,"Hypoxanthine",10.03,null,"Isonicotinic acid",9.16,null,"L-Glutamine",null,null,"Parent",null,null,"Parent"]
["Imidazole-4-acetate",16.37,null,"Picolinic acid",7.89,null,"Acetylcholine",14.7,null,"Adenosine",null,null,"Oxidation","O",null,"Oxidation"]
["N-Acetyl-D-glucosamine",13.59,null,"Menadione",5.66,null,"5-Aminolevulinate",14.29,null,"Glycerol",null,null,"di-oxidation","O2",null,"phosphorylation"]
["1-Naphthylacetic acid",5.49,null,"Phenol",5.86,null,"2-Aminobutan-4-olide",18.79,null,"Inosine",null,null,"tri-oxidation","O3",null,"di-oxidation"]
["Melatonin",5.88,null,"Thiopurine S-methylether",6.47,null,"Benzoate",5,null,"L-Phenylalanine",null,null,"glucuronidation","C6H8O6",null,"tri-oxidation"]
["Phenylhydrazine",6.06,null,"Biotin",6.78,null,"Acetoacetate",5.5,null,"L-Leucine",null,null,"methylation","CH2",null,"glucuronidation"]
["4-Aminobenzoate",6.21,null,"Pantothenate",7.01,null,"Itaconate",6.44,null,"L-Methionine",null,null,"di-methylation","C2H4",null,"methylation"]
["Nicotinate",7.92,null,"thymine",7.27,null,"N-acetyl-L-glutamate",7.79,null,"AMP",null,null,"hydrolysis","H2O",null,"di-methylation"]
["riboflavin",8.11,null,"Uracil",8.18,null,"Maleic acid",8.01,null,"D-Glucose 6-phosphate",null,null,"hydrogenation","H2",null,"hydrolysis"]
["Glycerol",10.7,null,"Nicotinamide",8.91,null,"D-Glucono-1,4-lactone",8.74,null,"Pyruvate",null,null,"di-hydrogenation","H4",null,"hydrogenation"]
["Inosine",11.11,null,"5-Oxoproline",9.22,null,"D-Arabinose",14.57,{"$nulls":4},"Cysteine","C3H7NO2S",null,"di-hydrogenation"]
["L-Phenylalanine",12.52,null,"5'-Methylthioadenosine",9.66,null,"D-Fructose",14.4,{"$nulls":4},"Glutathione","C10H17N3O6S",null,"Cysteine"]
["L-Leucine",13.14,null,"Deoxyadenosine",11.94,null,"Orthophosphate",19.44,{"$nulls":4},"Sulfation",null,null,"Glutathione"]
["L-Tryptophan",13.31,null,"5-Methoxytryptamine",12.39,null,"D-Fructose 6-phosphate",20.23,{"$nulls":7},"Sulfation"]
["2-Phenylglycine",13.91,null,"L-Kynurenine",12.78,null,"2-phospho-D-glycerate",22,{"$nulls":7},"aminotransferase"]
["Selenomethionine",13.85,null,"Adenosine",12.69,null,"#pyrophosphate",45,{"$nulls":7},"phosphatase"]
["L-Methionine",14.23,null,"Guanosine",13.32,null,"#Adenosine 2',5'-bisphosphate",34.38]
["Guanine",14.75,null,"6-Methylaminopurine",13.26,null,"lipoamide",5.5]
["Pyridoxine",14.95,null,"L-isoleucine",13.57,null,"Mercaptoethanol",6]
["L-Valine",15.15,null,"Pyridoxal",14.91,null,"O-Acetylcarnitine",10.7]
["Adenine",14.95,null,"L-Tyrosine",15.29,null,"Biopterin",10.88]
["L-Proline",16.43,null,"Methylcysteine",15.35,null,"L-Noradrenaline",12]
["Serotonin",16.22,null,"4-Trimethylammoniobutanoate",16.17,null,"L-Homocysteine",12]
["Taurine",17.41,null,"Betaine",16.83,null,"O-Acetyl-L-serine",12.8]
["trans-4-Hydroxy-L-proline",17.35,null,"L-2-Aminoadipate",16.96,null,"L-cysteine",13]
["Creatinine",17.19,null,"4-(beta-Acetylaminoethyl)imidazole",16.65,null,"gamma-L-Glutamyl-L-cysteine",14]
["N2-Acetyl-L-lysine",17.69,null,"Methylguanidine",16.59,null,"glutathione",15]
["L-Threonine",18.02,null,"1-Aminocyclopropane-1-carboxylate",17.68,null,"trypanothione",25]
["L-Aspartate",18.33,null,"L-Carnitine",17.74,null,"acetylcysteine",8]
["L-Glutamine",18.68,null,"L-Alanine",18.02,null,"ascorbate",10]
["beta-Alanine",18.51,null,"dAMP",18.3,null,"NADH",25]
["L-Asparagine",19.19,null,"4-Aminobutanoate",18.14,null,"NADPH",35]
["dGMP",19.45,null,"L-homoserine",18.4,null,"Dihydrolipoamide",5.5]
["L-Serine",19.22,null,"Choline",18.18,null,"2-hydroxyethyldisulfide",6]
["L-Citrulline",19.53,null,"AMP",18.95,null,"Glutathione disulfide",18.99]
["Cytidine",19.45,null,"cytosine",18.86,null,"Homocystine",19]
["Ethanolamine phosphate",20.41,null,"N-Acetylornithine",19.34,null,"Bis-gamma-glutamylcystine",19.4]
["Glycine",20.5,null,"dCMP",19.72,null,"S-glutathionyl-L-cysteine",19.52]
["sn-glycero-3-Phosphocholine",20.69,null,"1-Aminopropan-2-ol",19.34,null,"L-Cystine",20.41]
["L-Cystine",23.11,null,"Ala-Gly",19.69,null,"L-Dehydroascorbate",9]
["D-Glucosamine",23.77,null,"NAD+",21.08]
["meso-2,6-Diaminoheptanedioate",24.08,null,"Glycylglycine",20.45]
["L-Histidine",25.5,null,"S-Adenosyl-L-homocysteine",20.66]
["L-2,4-Diaminobutanoate",26.51,null,"Choline phosphate",23.25]
["L-Lysine",26.52,null,"D-Glucosamine 6-phosphate",23.25]
["L-Arginine",26.54,null,"L-Cystathionine",23.22]
["Thiamin",29.05,null,"HEPES",23.25]
["S-Adenosyl-L-methionine",29.44,null,"Eflornithine",24.23]
["Putrescine",32.48,null,"N(pi)-Methyl-L-histidine",25.93]
["4-Coumarate",5.86,null,"L-2,3-Diaminopropanoate",26.18]
["(R)-3-Hydroxybutanoate",6.85,null,"L-Ornithine",26.63]
["Phthalate",6.38,null,"Trypanothione disulfide",27.5]
["Fumarate",6.69,null,"agmatine",28.95]
["Methylmalonate",6.96,null,"1,3-Diaminopropane",29.04]
["3,4-Dihydroxyphenylacetate",7.16,null,"Dopamine",16.74]
["Thymidine",7.38,null,"FAD",23]
["Phenolsulfonphthalein",6.53,null,"#Spermine",45]
["Pyruvate",8.15,null,"Lipoate",5.61]
["Malonate",8.23,null,"Phenylacetylglycine",5.99]
["(R)-2-Hydroxyglutarate",8.12,null,"Phenylpyruvate",6.07]
["Deoxyuridine",8.15,null,"Mesaconate",6.36]
["pyrazinoate",12.02,null,"succinate semialdehyde",6.55]
["Xanthine",9.3,null,"3-(4-Hydroxyphenyl)pyruvate",7.29]
["Gallate",9.5,null,"Succinate",7.07]
["Uridine",9.76,null,"Taurocholate",6.74]
["cis-Aconitate",10.41,null,"2-Oxoglutarate",11.11]
["L-Rhamnose",11.06,null,"N-Acetylglutamine",9.36]
["Orotate",12.48,null,"(S)-Malate",11.17]
["MOPS",14.81,null,"Folate",10.93]
["D-Gluconic acid",16.64,null,"D-Ribose",12.02]
["Pyridoxal phosphate",17.11,null,"FMN",14.58]
["D-Galacturonate",16.67,null,"Orotidine",14.22]
["D-Galactarate",19.32,null,"allantoin",14.06]
["3',5'-Cyclic AMP",16.73,null,"N-Acetylneuraminate",16.33]
["UMP",16.92,null,"L-Gulono-1,4-lactone",18.29]
["IMP",17.93,null,"dUMP",16.42]
["L-Cysteate",19.35,null,"sucrose",16.45]
["D-ribose 5-phosphate",19.94,null,"D-Glucuronolactone",17]
["CMP",20.67,null,"dIMP",17.63]
["D-glucose 6-phosphate",21.85,null,"sn-Glycerol 3-phosphate",19.18]
["Phosphoenolpyruvate",22.75,null,"GMP",20.04]
["6-Phospho-D-gluconate",26.91,null,"D-Erythrose 4-phosphate",20.54]
["Thiamin diphosphate",35.95,null,"DL-Glyceraldehyde 3-phosphate",18.3]
["L-Glutamate",17.61,null,"3-Phospho-D-glycerate",22.52]
["D-glucose",15.74,null,"#citrate",22]
["#D-Erythrose",10.02,null,"#NADP+",28.82]
["#Maltose",16.89,null,"#GDP",31.95]
["#2-oxobutanoate",9.9,null,"#UDP-glucose",30]
["#2-Methylcitrate",9.3,null,"#2-Deoxy-D-glucose",10.95]
["#Glyoxylate",11.54,null,"#D-Threose",10]
["#glycolate",8.28,null,"#(R)-Lactate",7.41]
["#methylglyoxal",0,null,"#Oxalate",8]
["#IDP",30.24,null,"#GTP",35]
["#ADP",28.24,null,"#CTP",35]
["#D-Fructose 1,6-bisphosphate",41.53,null,"#Acetyl-CoA",35]
["#CoA",0,null,"#ATP",38.99]
["#2,3-Bisphospho-D-glycerate",0]
["#3-Hydroxyphenylacetate",0]
["#Deoxyribose",0]
["#Cholesterol",0]
["#1-Butanol",0]
["#Oxaloacetate",0]
["#Imidazole",0]
["#glyceraldehyde",10]

{"sheet":"RPperms","index":21,"n_rows":0,"n_cols":0,"rows_kept":0,"hidden":true}

{"sheet":"KEGGcodes","index":22,"n_rows":1623,"n_cols":5,"rows_kept":1623,"hidden":true}
["KEGG organisms",null,null,"NEWMap_ID","Pathway"]
["map",null,null,"map00010","Glycolysis / Gluconeogenesis"]
["hsa",null,null,"map00020","Citrate cycle (TCA cycle)"]
["dme",null,null,"map00030","Pentose phosphate pathway"]
["eco",null,null,"map00040","Pentose and glucuronate interconversions"]
["sce",null,null,"map00051","Fructose and mannose metabolism"]
["tbr",null,null,"map00052","Inositol metabolism"]
["tcr",null,null,"map00052","Galactose metabolism"]
["lma",null,null,"map00053","Ascorbate and aldarate metabolism"]
["pfa",null,null,"map00061","Fatty acid biosynthesis"]
["aaa",null,null,"map00062","Fatty acid elongation in mitochondria"]
["aac",null,null,"map00071","Fatty acid metabolism"]
["aae",null,null,"map00072","Synthesis and degradation of ketone bodies"]
["aag",null,null,"map00100","Biosynthesis of steroids"]
["aai",null,null,"map00120","Bile acid biosynthesis"]
["aap",null,null,"map00130","Ubiquinone biosynthesis"]
["aar",null,null,"map00140","C21-Steroid hormone metabolism"]
["aas",null,null,"map00140","Androgen and estrogen metabolism"]
["aat",null,null,"map00190","Oxidative phosphorylation"]
["aau",null,null,"map00195","Photosynthesis"]
["aav",null,null,"map00196","Photosynthesis - antenna proteins"]
["aba",null,null,"map00230","Purine metabolism"]
["abb",null,null,"map00231","Puromycin biosynthesis"]
["abc",null,null,"map00232","Caffeine metabolism"]
["abi",null,null,"map00240","Pyrimidine metabolism"]
["abm",null,null,"map00250","Glutamate metabolism"]
["abn",null,null,"map00250","Alanine and aspartate metabolism"]
["abo",null,null,"map00253","Tetracycline biosynthesis"]
["abu",null,null,"map00260","Glycine, serine and threonine metabolism"]
["aby",null,null,"map00270","Methionine metabolism"]
["aca",null,null,"map00270","Cysteine metabolism"]
["acb",null,null,"map00280","Valine, leucine and isoleucine degradation"]
["acd",null,null,"map00281","Geraniol degradation"]
["ace",null,null,"map00290","Valine, leucine and isoleucine biosynthesis"]
["ach",null,null,"map00300","Lysine biosynthesis"]
["aci",null,null,"map00310","Lysine degradation"]
["acl",null,null,"map00311","Penicillin and cephalosporin biosynthesis"]
["acm",null,null,"map00312","beta-Lactam resistance"]
["acn",null,null,"map00330","Urea cycle and metabolism of amino groups"]
["aco",null,null,"map00330","Arginine and proline metabolism"]
["acp",null,null,"map00331","Clavulanic acid biosynthesis"]
["acr",null,null,"map00340","Histidine metabolism"]
["act",null,null,"map00350","Tyrosine metabolism"]
["acu",null,null,"map00351","1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation"]
["ade",null,null,"map00360","Phenylalanine metabolism"]
["adg",null,null,"map00361","gamma-Hexachlorocyclohexane degradation"]
["adk",null,null,"map00362","Benzoate degradation via hydroxylation"]
["adn",null,null,"map00363","Bisphenol A degradation"]
["aeh",null,null,"map00364","Fluorobenzoate degradation"]
["aex",null,null,"map00380","Tryptophan metabolism"]
["afe",null,null,"map00400","Phenylalanine, tyrosine and tryptophan biosynthesis"]
["afi",null,null,"map00401","Novobiocin biosynthesis"]
["afl",null,null,"map00402","Benzoxazinone biosynthesis"]
["afm",null,null,"map00410","beta-Alanine metabolism"]
["afn",null,null,"map00430","Taurine and hypotaurine metabolism"]
["afo",null,null,"map00440","Aminophosphonate metabolism"]
["afr",null,null,"map00450","Selenoamino acid metabolism"]
["afu",null,null,"map00460","Cyanoamino acid metabolism"]
["afv",null,null,"map00471","D-Glutamine and D-glutamate metabolism"]
["afw",null,null,"map00472","D-Arginine and D-ornithine metabolism"]
["aga",null,null,"map00473","D-Alanine metabolism"]
["ago",null,null,"map00480","Glutathione metabolism"]
["agr",null,null,"map00500","Starch and sucrose metabolism"]
["aha",null,null,"map00510","N-Glycan biosynthesis"]
["ahe",null,null,"map00511","N-Glycan degradation"]
["aho",null,null,"map00512","O-Glycan biosynthesis"]
["ajs",null,null,"map00513","High-mannose type N-glycan biosynthesis"]
["alt",null,null,"map00520","Nucleotide sugars metabolism"]
["alv",null,null,"map00520","Aminosugars metabolism"]
["aly",null,null,"map00521","Streptomycin biosynthesis"]
["ama",null,null,"map00522","Biosynthesis of 12-, 14- and 16-membered macrolides"]
["amc",null,null,"map00523","Polyketide sugar unit biosynthesis"]
["amd",null,null,"map00531","Glycosaminoglycan degradation"]
["ame",null,null,"map00532","Chondroitin sulfate biosynthesis"]
["amf",null,null,"map00533","Keratan sulfate biosynthesis"]
["ami",null,null,"map00534","Heparan sulfate biosynthesis"]
["aml",null,null,"map00540","Lipopolysaccharide biosynthesis"]
["amr",null,null,"map00550","Peptidoglycan biosynthesis"]
["amt",null,null,"map00561","Glycerolipid metabolism"]
["amu",null,null,"map00562","Inositol phosphate metabolism"]
["amv",null,null,"map00563","Glycosylphosphatidylinositol(GPI)-anchor biosynthesis"]
["ana",null,null,"map00564","Glycerophospholipid metabolism"]
["ang",null,null,"map00565","Ether lipid metabolism"]
["ani",null,null,"map00590","Arachidonic acid metabolism"]
["ank",null,null,"map00591","Linoleic acid metabolism"]
["ant",null,null,"map00592","alpha-Linolenic acid metabolism"]
["aoe",null,null,"map00600","Sphingolipid metabolism"]
["aor",null,null,"map00601","Glycosphingolipid biosynthesis - lactoseries"]
["apa",null,null,"map00602","Glycosphingolipid biosynthesis - neo-lactoseries"]
["apb",null,null,"map00603","Glycosphingolipid biosynthesis - globoseries"]
["ape",null,null,"map00604","Glycosphingolipid biosynthesis - ganglioseries"]
["aph",null,null,"map00620","Pyruvate metabolism"]
["api",null,null,"map00621","Biphenyl degradation"]
["apj",null,null,"map00622","Toluene and xylene degradation"]
["apl",null,null,"map00623","2,4-Dichlorobenzoate degradation"]
["apn",null,null,"map00624","1- and 2-Methylnaphthalene degradation"]
["apo",null,null,"map00625","Tetrachloroethene degradation"]
["app",null,null,"map00626","Naphthalene and anthracene degradation"]
["apr",null,null,"map00627","1,4-Dichlorobenzene degradation"]
["aps",null,null,"map00628","Fluorene degradation"]
["apt",null,null,"map00629","Carbazole degradation"]
["apv",null,null,"map00630","Glyoxylate and dicarboxylate metabolism"]
["ara",null,null,"map00631","1,2-Dichloroethane degradation"]
["art",null,null,"map00632","Benzoate degradation via CoA ligation"]
["asa",null,null,"map00633","Trinitrotoluene degradation"]
["asc",null,null,"map00640","Propanoate metabolism"]
["asd",null,null,"map00641","3-Chloroacrylic acid degradation"]
["asf",null,null,"map00642","Ethylbenzene degradation"]
["asu",null,null,"map00643","Styrene degradation"]
["ate",null,null,"map00650","Butanoate metabolism"]
["ath",null,null,"map00660","C5-Branched dibasic acid metabolism"]
["atm",null,null,"map00670","One carbon pool by folate"]
["atu",null,null,"map00680","Methane metabolism"]
["aur",null,null,"map00710","Carbon fixation"]
["ava",null,null,"map00720","Reductive carboxylate cycle (CO2 fixation)"]
["ave",null,null,"map00730","Thiamine metabolism"]
["avi",null,null,"map00740","Riboflavin metabolism"]
["avn",null,null,"map00750","Vitamin B6 metabolism"]
["avr",null,null,"map00760","Nicotinate and nicotinamide metabolism"]
["axy",null,null,"map00770","Pantothenate and CoA biosynthesis"]
["ayw",null,null,"map00780","Biotin metabolism"]
["azc",null,null,"map00785","Lipoic acid metabolism"]
["azl",null,null,"map00790","Folate biosynthesis"]
["azo",null,null,"map00791","Atrazine degradation"]
["bab",null,null,"map00830","Retinol metabolism"]
["bac",null,null,"map00860","Porphyrin and chlorophyll metabolism"]
["bad",null,null,"map00900","Terpenoid biosynthesis"]
["bae",null,null,"map00901","Indole and ipecac alkaloid biosynthesis"]
["baf",null,null,"map00902","Monoterpenoid biosynthesis"]
["bah",null,null,"map00903","Limonene and pinene degradation"]
["bai",null,null,"map00904","Diterpenoid biosynthesis"]
["baj",null,null,"map00905","Brassinosteroid biosynthesis"]
["bal",null,null,"map00906","Carotenoid biosynthesis"]
["bam",null,null,"map00908","Zeatin biosynthesis"]
["ban",null,null,"map00910","Nitrogen metabolism"]
["bao",null,null,"map00920","Sulfur metabolism"]
["bap",null,null,"map00930","Caprolactam degradation"]
["bar",null,null,"map00940","Phenylpropanoid biosynthesis"]
["bas",null,null,"map00941","Flavonoid biosynthesis"]
["bat",null,null,"map00942","Anthocyanin biosynthesis"]
["bau",null,null,"map00943","Isoflavonoid biosynthesis"]
["bav",null,null,"map00950","Alkaloid biosynthesis I"]
["bay",null,null,"map00960","Alkaloid biosynthesis II"]
["bba",null,null,"map00980","Metabolism of xenobiotics by cytochrome P450"]
["bbe",null,null,"map00981","Insect hormone biosynthesis"]
["bbi",null,null,"map00982","Drug metabolism - cytochrome P450"]
["bbk",null,null,"map00983","Drug metabolism - other enzymes"]
["bbl",null,null,"map01030","Glycan structures - biosynthesis 1"]
["bbo",null,null,"map01031","Glycan structures - biosynthesis 2"]
["bbp",null,null,"map01032","Glycan structures - degradation"]
["bbr",null,null,"map01040","Biosynthesis of unsaturated fatty acids"]
["bbs",null,null,"map01051","Biosynthesis of ansamycins"]
["bbt",null,null,"map01052","Type I polyketide structures"]
["bbu",null,null,"map01053","Biosynthesis of siderophore group nonribosomal peptides"]
["bbz",null,null,"map01054","Nonribosomal peptide structures"]
["bca",null,null,"map01055","Biosynthesis of vancomycin group antibiotics"]
["bcb",null,null,"map01056","Biosynthesis of type II polyketide backbone"]
["bcc",null,null,"map01057","Biosynthesis of type II polyketide products"]
["bcd",null,null,"map01058","Acridone alkaloid biosynthesis"]
["bce"]
["bcg"]
["bch"]
["bci"]
["bcj"]
["bck"]
["bcl"]
["bcm"]
["bcn"]
["bco"]
["bcq"]
["bcr"]
["bcs"]
["bcu"]
["bcv"]
["bcx"]
["bcy"]
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["bde"]
["bdu"]
["bfa"]
["bfl"]
["bfo"]
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["bfu"]
["bga"]
["bgd"]
["bge"]
["bgf"]
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["bla"]
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["blo"]
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["bmf"]
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["bmj"]
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["bmy"]
["bov"]
["bpa"]
["bpb"]
["bpd"]
["bpe"]
["bpf"]
["bph"]
["bpi"]
["bpl"]
["bpm"]
["bpn"]
["bpo"]
["bpp"]
["bpr"]
["bps"]
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["bpu"]
["bpy"]
["bqu"]
["bra"]
["bre"]
["brh"]
["brm"]
["bsa"]
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["bse"]
["bsn"]
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["bsu"]
["bta"]
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["btl"]
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["btu"]
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["bug"]
["buj"]
["bur"]
["bva"]
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["bxe"]
["caa"]
["cab"]
["cac"]
["cae"]
["cag"]
["cai"]
["cak"]
["cal"]
["cao"]
["car"]
["cat"]
["cau"]
["cba"]
["cbb"]
["cbc"]
["cbd"]
["cbe"]
["cbf"]
["cbg"]
["cbh"]
["cbi"]
["cbk"]
["cbl"]
["cbn"]
["cbo"]
["cbr"]
["cbs"]
["cbt"]
["cbu"]
["cby"]
["cca"]
["ccb"]
["cce"]
["cch"]
["cci"]
["ccm"]
["cco"]
["ccr"]
["ccs"]
["ccu"]
["ccv"]
["cdc"]
["cdf"]
["cdi"]
["cdl"]
["cdu"]
["cef"]
["cel"]
["cfa"]
["cfe"]
["cff"]
["cfi"]
["cfl"]
["cfu"]
["cga"]
["cgb"]
["cgl"]
["cgo"]
["cgr"]
["cgt"]
["cha"]
["chd"]
["chl"]
["cho"]
["chp"]
["chu"]
["chy"]
["cim"]
["cin"]
["cja"]
["cjd"]
["cje"]
["cjj"]
["cjk"]
["cjn"]
["cjr"]
["cju"]
["cki"]
["ckl"]
["ckn"]
["cko"]
["ckp"]
["ckr"]
["cla"]
["cle"]
["cli"]
["clj"]
["clo"]
["cls"]
["clu"]
["cly"]
["cma"]
["cme"]
["cmi"]
["cmr"]
["cms"]
["cmu"]
["cnb"]
["cnc"]
["cne"]
["cni"]
["cno"]
["cob"]
["coc"]
["cow"]
["cpa"]
["cpb"]
["cpc"]
["cpe"]
["cpf"]
["cph"]
["cpi"]
["cpj"]
["cpm"]
["cpn"]
["cpo"]
["cpr"]
["cps"]
["cpt"]
["cpu"]
["cpv"]
["cpw"]
["cpy"]
["cqu"]
["crd"]
["cre"]
["crn"]
["cro"]
["crp"]
["csa"]
["csc"]
["cse"]
["csh"]
["cst"]
["csy"]
["cta"]
["ctb"]
["ctc"]
["cte"]
["cth"]
["cti"]
["ctj"]
["ctl"]
["cto"]
["ctp"]
["ctr"]
["cts"]
["ctt"]
["ctu"]
["ctz"]
["cul"]
["cur"]
["cva"]
["cvi"]
["cwo"]
["cya"]
["cyb"]
["cyc"]
["cyh"]
["cyj"]
["cyn"]
["cyp"]
["cyt"]
["cyu"]
["dac"]
["dae"]
["dak"]
["dal"]
["dan"]
["dani"]
["dao"]
["dap"]
["dapi"]
["dar"]
["das"]
["dat"]
["dau"]
["dba"]
["dbdi"]
["dbmo"]
["dbr"]
["dca"]
["dda"]
["ddc"]
["ddd"]
["dde"]
["ddf"]
["ddi"]
["ddpu"]
["ddr"]
["dds"]
["deb"]
["deg"]
["deh"]
["del"]
["der"]
["det"]
["dev"]
["dfe"]
["dfru"]
["dge"]
["dgr"]
["dha"]
["dhd"]
["dia"]
["din"]
["dka"]
["dku"]
["dkwa"]
["dlja"]
["dly"]
["dma"]
["dme"]
["dmo"]
["dmr"]
["dmtr"]
["dmu"]
["dno"]
["dol"]
["dola"]
["dosa"]
["dpch"]
["dpe"]
["dphu"]
["dpo"]
["dpr"]
["dps"]
["dpt"]
["dra"]
["dre"]
["drm"]
["drt"]
["dru"]
["dsa"]
["dsba"]
["dse"]
["dsh"]
["dsi"]
["dsmi"]
["dsrd"]
["dsy"]
["dte"]
["dth"]
["dtni"]
["dtu"]
["dvi"]
["dvl"]
["dvm"]
["dvu"]
["dwi"]
["dya"]
["dze"]
["eae"]
["eam"]
["eat"]
["eay"]
["eba"]
["ebd"]
["ebi"]
["ebr"]
["ebw"]
["eca"]
["ecb"]
["ecc"]
["ecd"]
["ece"]
["ecf"]
["ecg"]
["ech"]
["eci"]
["ecj"]
["eck"]
["ecl"]
["ecm"]
["ecn"]
["eco"]
["ecp"]
["ecq"]
["ecr"]
["ecs"]
["ect"]
["ecu"]
["ecv"]
["ecw"]
["ecx"]
["ecy"]
["ecz"]
["edi"]
["eel"]
["efa"]
["efe"]
["eha"]
["ehi"]
["eic"]
["ele"]
["eli"]
["elm"]
["emi"]
["enc"]
["ent"]
["eoh"]
["eoi"]
["eoj"]
["eok"]
["epy"]
["ere"]
["erg"]
["erh"]
["eru"]
["erw"]
["esa"]
["esc"]
["esi"]
["eta"]
["etr"]
["etw"]
["eum"]
["eyy"]
["fal"]
["fba"]
["fbc"]
["fbl"]
["fgr"]
["fjo"]
["fma"]
["fno"]
["fnu"]
["fph"]
["fpl"]
["fps"]
["fra"]
["fre"]
["fri"]
["frt"]
["fsi"]
["fsu"]
["fsy"]
["fta"]
["fte"]
["ftf"]
["fth"]
["ftl"]
["ftm"]
["ftn"]
["ftu"]
["ftw"]
["gag"]
["gan"]
["gau"]
["gbe"]
["gbm"]
["gbr"]
["gca"]
["gct"]
["gdi"]
["gdj"]
["geb"]
["gem"]
["geo"]
["gfo"]
["gga"]
["gka"]
["gla"]
["glo"]
["gmc"]
["gme"]
["gob"]
["gox"]
["gpb"]
["gsu"]
["gth"]
["gtn"]
["gur"]
["gva"]
["gvg"]
["gvi"]
["gwc"]
["gya"]
["gyc"]
["gym"]
["hac"]
["hal"]
["hap"]
["har"]
["has"]
["hau"]
["hba"]
["hbi"]
["hbo"]
["hbu"]
["hch"]
["hci"]
["hde"]
["hdn"]
["hdu"]
["hel"]
["hfe"]
["hha"]
["hhe"]
["hhi"]
["hhy"]
["hif"]
["hil"]
["hin"]
["hip"]
["hiq"]
["hit"]
["hje"]
["hla"]
["hma"]
["hmc"]
["hmg"]
["hmo"]
["hmr"]
["hms"]
["hmu"]
["hna"]
["hne"]
["hoh"]
["hor"]
["hpa"]
["hpb"]
["hpc"]
["hpg"]
["hpj"]
["hpl"]
["hpm"]
["hpp"]
["hps"]
["hpy"]
["hsa"]
["hse"]
["hsl"]
["hsm"]
["hso"]
["hth"]
["htu"]
["hut"]
["hvo"]
["hwa"]
["hxa"]
["hya"]
["hyd"]
["hys"]
["iag"]
["ica"]
["iho"]
["ilo"]
["ipa"]
["ipo"]
["isc"]
["iva"]
["jan"]
["jde"]
["kcr"]
["kdi"]
["kfl"]
["kko"]
["kla"]
["kol"]
["kpe"]
["kpn"]
["kpu"]
["kra"]
["krh"]
["kse"]
["kva"]
["kvu"]
["lac"]
["lai"]
["lam"]
["lan"]
["las"]
["lba"]
["lbc"]
["lbf"]
["lbh"]
["lbi"]
["lbj"]
["lbl"]
["lbr"]
["lbu"]
["lby"]
["lbz"]
["lca"]
["lcb"]
["lch"]
["lci"]
["lcr"]
["lcz"]
["ldb"]
["lde"]
["lec"]
["lel"]
["lfe"]
["lga"]
["lgs"]
["lhe"]
["lhk"]
["lic"]
["lif"]
["lil"]
["lin"]
["lip"]
["ljf"]
["ljo"]
["lke"]
["lki"]
["lla"]
["llc"]
["llk"]
["llm"]
["llo"]
["lma"]
["lmc"]
["lme"]
["lmf"]
["lmh"]
["lmn"]
["lmo"]
["lmy"]
["lpa"]
["lpc"]
["lpf"]
["lpj"]
["lpl"]
["lpn"]
["lpp"]
["lps"]
["lre"]
["lrf"]
["lrh"]
["lrl"]
["lru"]
["lsa"]
["lsg"]
["lsl"]
["lso"]
["lsp"]
["lth"]
["lwe"]
["lxx"]
["maa"]
["mab"]
["mac"]
["mae"]
["maf"]
["mag"]
["mal"]
["map"]
["maq"]
["mar"]
["mas"]
["mat"]
["mau"]
["mav"]
["mba"]
["mbb"]
["mbh"]
["mbn"]
["mbo"]
["mbr"]
["mbt"]
["mbu"]
["mbv"]
["mca"]
["mcc"]
["mcd"]
["mce"]
["mch"]
["mci"]
["mcj"]
["mcl"]
["mcn"]
["mco"]
["mcp"]
["mct"]
["mcu"]
["mdi"]
["mdo"]
["mea"]
["meh"]
["mei"]
["mel"]
["mem"]
["men"]
["mep"]
["mes"]
["met"]
["mev"]
["mew"]
["mex"]
["mfa"]
["mfe"]
["mfl"]
["mfm"]
["mfr"]
["mfs"]
["mfu"]
["mfv"]
["mga"]
["mge"]
["mgi"]
["mgl"]
["mgm"]
["mgp"]
["mgr"]
["mha"]
["mhd"]
["mhj"]
["mho"]
["mhp"]
["mhr"]
["mhu"]
["mhy"]
["mif"]
["mig"]
["mil"]
["min"]
["mja"]
["mjd"]
["mjl"]
["mka"]
["mkm"]
["mla"]
["mlb"]
["mlc"]
["mle"]
["mlo"]
["mlu"]
["mma"]
["mmb"]
["mmc"]
["mmd"]
["mme"]
["mmg"]
["mmh"]
["mmi"]
["mml"]
["mmn"]
["mmo"]
["mmp"]
["mmq"]
["mmr"]
["mms"]
["mmt"]
["mmu"]
["mmw"]
["mmx"]
["mmy"]
["mmz"]
["mno"]
["mok"]
["mop"]
["mpa"]
["mpc"]
["mpd"]
["mpe"]
["mpf"]
["mph"]
["mpi"]
["mpl"]
["mpn"]
["mpo"]
["mpr"]
["mps"]
["mpt"]
["mpu"]
["mra"]
["mrb"]
["mrd"]
["mrs"]
["mru"]
["mse"]
["msi"]
["msk"]
["msl"]
["msm"]
["msp"]
["mss"]
["mst"]
["msu"]
["msv"]
["msy"]
["mta"]
["mtb"]
["mtc"]
["mtf"]
["mth"]
["mtp"]
["mts"]
["mtt"]
["mtu"]
["mul"]
["mva"]
["mvn"]
["mvo"]
["mvu"]
["mxa"]
["mzh"]
["nam"]
["nar"]
["naz"]
["nca"]
["ncr"]
["nda"]
["nde"]
["neq"]
["net"]
["neu"]
["nfa"]
["nfi"]
["ngk"]
["ngo"]
["ngr"]
["nha"]
["nhl"]
["nii"]
["nis"]
["nit"]
["nla"]
["nma"]
["nmc"]
["nme"]
["nmg"]
["nmi"]
["nml"]
["nmn"]
["nmr"]
["nmu"]
["noc"]
["nph"]
["npp"]
["npu"]
["nri"]
["nsa"]
["nse"]
["nth"]
["nve"]
["nvi"]
["nwa"]
["nwi"]
["oaa"]
["oan"]
["oca"]
["oih"]
["ols"]
["olu"]
["ooe"]
["opr"]
["osa"]
["osp"]
["ota"]
["ote"]
["ots"]
["ott"]
["paa"]
["pab"]
["pac"]
["pae"]
["pag"]
["pah"]
["pai"]
["pak"]
["pal"]
["pam"]
["pan"]
["pao"]
["pap"]
["par"]
["pas"]
["pat"]
["pau"]
["pay"]
["pba"]
["pbe"]
["pbr"]
["pbs"]
["pca"]
["pcb"]
["pcl"]
["pcr"]
["pcs"]
["pct"]
["pcu"]
["pde"]
["pdi"]
["pdn"]
["pdx"]
["pel"]
["pen"]
["pfa"]
["pfd"]
["pfh"]
["pfl"]
["pfo"]
["pfr"]
["pfs"]
["pfu"]
["pfv"]
["pgi"]
["pgn"]
["pgt"]
["pgu"]
["pgv"]
["pha"]
["phe"]
["pho"]
["phu"]
["pic"]
["pif"]
["pin"]
["pis"]
["pjd"]
["pkn"]
["pla"]
["plm"]
["plt"]
["plu"]
["pma"]
["pmb"]
["pmc"]
["pme"]
["pmf"]
["pmg"]
["pmh"]
["pmi"]
["pmj"]
["pmk"]
["pml"]
["pmm"]
["pmn"]
["pmo"]
["pmr"]
["pms"]
["pmt"]
["pmu"]
["pmx"]
["pmy"]
["pmz"]
["pna"]
["pne"]
["pno"]
["pnu"]
["pol"]
["pon"]
["pop"]
["poy"]
["ppa"]
["ppd"]
["ppe"]
["ppf"]
["ppg"]
["pph"]
["ppl"]
["ppm"]
["ppn"]
["ppp"]
["ppr"]
["ppt"]
["ppu"]
["ppw"]
["ppy"]
["pru"]
["prw"]
["psa"]
["psb"]
["psl"]
["psm"]
["psn"]
["psp"]
["pst"]
["psu"]
["psz"]
["pth"]
["pti"]
["ptm"]
["pto"]
["ptr"]
["pub"]
["put"]
["puv"]
["pva"]
["pvi"]
["pvx"]
["pwa"]
["pya"]
["pyn"]
["pyo"]
["pzu"]
["raf"]
["rah"]
["rak"]
["ral"]
["ran"]
["rba"]
["rbe"]
["rbi"]
["rbo"]
["rca"]
["rce"]
["rci"]
["rcm"]
["rco"]
["rcp"]
["rcu"]
["rde"]
["rdn"]
["rec"]
["reh"]
["req"]
["rer"]
["ret"]
["reu"]
["rfe"]
["rfr"]
["rha"]
["rhe"]
["rhi"]
["rip"]
["rle"]
["rlg"]
["rli"]
["rlt"]
["rma"]
["rme"]
["rmr"]
["rms"]
["rmu"]
["rno"]
["rop"]
["rpa"]
["rpb"]
["rpc"]
["rpd"]
["rpe"]
["rpf"]
["rpi"]
["rpk"]
["rpr"]
["rpt"]
["rpx"]
["rri"]
["rrj"]
["rrs"]
["rru"]
["rsa"]
["rsc"]
["rsd"]
["rsh"]
["rsi"]
["rsk"]
["rsl"]
["rso"]
["rsp"]
["rsq"]
["rta"]
["rty"]
["rva"]
["rxy"]
["saa"]
["sab"]
["sac"]
["sad"]
["sae"]
["saf"]
["sag"]
["sah"]
["sai"]
["saj"]
["sak"]
["sal"]
["sam"]
["san"]
["sao"]
["saq"]
["sar"]
["sas"]
["sat"]
["sau"]
["sav"]
["saw"]
["sax"]
["say"]
["saz"]
["sbc"]
["sbg"]
["sbi"]
["sbl"]
["sbm"]
["sbn"]
["sbo"]
["sbp"]
["sbu"]
["sca"]
["scb"]
["scc"]
["scd"]
["sce"]
["sch"]
["scl"]
["scm"]
["sco"]
["scp"]
["sde"]
["sdl"]
["sdn"]
["sds"]
["sdy"]
["sea"]
["sec"]
["sed"]
["see"]
["seg"]
["seh"]
["sei"]
["sek"]
["sen"]
["sep"]
["seq"]
["ser"]
["ses"]
["set"]
["seu"]
["sew"]
["sez"]
["sfl"]
["sfr"]
["sfu"]
["sfv"]
["sfx"]
["sga"]
["sgg"]
["sgl"]
["sgo"]
["sgr"]
["sgy"]
["sha"]
["shc"]
["she"]
["shg"]
["shi"]
["shl"]
["shm"]
["shn"]
["shw"]
["sia"]
["sid"]
["sii"]
["sil"]
["sim"]
["sin"]
["sis"]
["sit"]
["siy"]
["sjj"]
["sjp"]
["ske"]
["sku"]
["slg"]
["sli"]
["slo"]
["slp"]
["slt"]
["sma"]
["smb"]
["smc"]
["smd"]
["sme"]
["smf"]
["smg"]
["smh"]
["smk"]
["sml"]
["smm"]
["smo"]
["smr"]
["sms"]
["smt"]
["smu"]
["sna"]
["snb"]
["snc"]
["sne"]
["sng"]
["snm"]
["sno"]
["snp"]
["snt"]
["son"]
["sor"]
["soz"]
["spa"]
["spb"]
["spc"]
["spd"]
["spe"]
["spf"]
["spg"]
["sph"]
["spi"]
["spj"]
["spk"]
["spl"]
["spm"]
["spn"]
["spo"]
["spp"]
["spq"]
["spr"]
["sps"]
["spt"]
["spu"]
["spv"]
["spw"]
["spx"]
["spy"]
["spz"]
["srm"]
["sro"]
["srr"]
["srs"]
["srt"]
["sru"]
["ssa"]
["ssb"]
["ssc"]
["ssd"]
["sse"]
["ssg"]
["ssi"]
["ssl"]
["ssm"]
["ssn"]
["sso"]
["ssp"]
["ssr"]
["sss"]
["sst"]
["ssu"]
["ssv"]
["sta"]
["stb"]
["stc"]
["std"]
["ste"]
["sth"]
["sti"]
["stk"]
["stl"]
["stm"]
["sto"]
["stp"]
["str"]
["stt"]
["sty"]
["sua"]
["sub"]
["sul"]
["sum"]
["sun"]
["sur"]
["sus"]
["svi"]
["svo"]
["swd"]
["swi"]
["swo"]
["swp"]
["syc"]
["syd"]
["sye"]
["syf"]
["syg"]
["syn"]
["syp"]
["syr"]
["syw"]
["syx"]
["tac"]
["tad"]
["taf"]
["tag"]
["tai"]
["tal"]
["tam"]
["tan"]
["tau"]
["taz"]
["tba"]
["tbd"]
["tbe"]
["tbi"]
["tbo"]
["tbr"]
["tca"]
["tcr"]
["tcu"]
["tcx"]
["tcy"]
["tde"]
["tdn"]
["tel"]
["tep"]
["teq"]
["ter"]
["tet"]
["tex"]
["tfu"]
["tga"]
["tgo"]
["tgr"]
["tgu"]
["the"]
["thx"]
["tid"]
["tin"]
["tit"]
["tjr"]
["tkm"]
["tko"]
["tle"]
["tma"]
["tme"]
["tml"]
["tmr"]
["tmt"]
["tmz"]
["tna"]
["tne"]
["tnp"]
["tnr"]
["toc"]
["ton"]
["top"]
["tpa"]
["tpd"]
["tpe"]
["tpi"]
["tpl"]
["tpn"]
["tpp"]
["tpr"]
["tps"]
["tpt"]
["tpv"]
["tra"]
["tro"]
["trq"]
["tsa"]
["tsc"]
["tsi"]
["tsu"]
["tta"]
["tte"]
["tth"]
["ttj"]
["ttm"]
["ttr"]
["ttu"]
["tuz"]
["tva"]
["tvo"]
["twh"]
["tws"]
["txy"]
["tye"]
["uma"]
["upa"]
["ure"]
["uue"]
["uur"]
["van"]
["vap"]
["vch"]
["vcj"]
["vcm"]
["vcn"]
["vco"]
["vdi"]
["vei"]
["vex"]
["vfi"]
["vfm"]
["vha"]
["vma"]
["vmo"]
["vok"]
["vpa"]
["vpe"]
["vpo"]
["vpr"]
["vsa"]
["vsp"]
["vvi"]
["vvm"]
["vvu"]
["vvy"]
["wbm"]
["wbr"]
["wch"]
["wko"]
["wol"]
["wpi"]
["wri"]
["wsu"]
["wvi"]
["xac"]
["xal"]
["xau"]
["xbo"]
["xca"]
["xcb"]
["xcc"]
["xce"]
["xcv"]
["xfa"]
["xfm"]
["xfn"]
["xft"]
["xla"]
["xne"]
["xom"]
["xoo"]
["xop"]
["xtr"]
["yen"]
["yep"]
["yli"]
["ypa"]
["ypb"]
["ype"]
["ypg"]
["ypi"]
["ypk"]
["ypm"]
["ypn"]
["ypp"]
["yps"]
["ypy"]
["ypz"]
["zga"]
["zin"]
["zma"]
["zmn"]
["zmo"]
["zmp"]
["zpr"]
["zro"]

{"sheet":"MetaCycRxns","index":23,"n_rows":10260,"n_cols":43,"rows_kept":4500,"cut":true,"bounds":{"rows_first":2000,"rows_last":500,"rows_between":2000,"halvings":0}}
["ReactionID","EC#","Gene","Protein","Reaction"]
["RXN-6884","1.-.-.-","(\"AOX1a\" \"AOX1\")","(\"ubiquinone oxidase\" \"ubiquinone oxidase\")","a reduced ferroprotein (Fe II)","+","OXYGEN-MOLECULE","-->","an oxidized ferroprotein (Fe III)","+","WATER"]
["RXN-6883","1.-.-.-","(\"AOX1a\" \"AOX1\")","(\"ubiquinone oxidase\" \"ubiquinone oxidase\")","an oxidized ferroprotein (Fe III)","+","a ubiquinol","-->","a reduced ferroprotein (Fe II)","+","a ubiquinone"]
["RXN-11412","1.-.-.-","(\"At4g31500\" \"At4g13770\")","(\"CYP83A1 monooxygenase\" \"CYP83B1 monooxygenase\")","(<i>Z</i>)-phenylacetaldehyde oxime","+","NADP","-->","CPD-12383","+","NADPH","+","PROTON"]
["RXN0-6277","1.-.-.-","(\"bisC\")","(\"biotin sulfoxide reductase\" \"biotin sulfoxide reductase\")","CPD-722","+","a reduced thioredoxin","<->","BIOTIN","+","an oxidized thioredoxin","+","WATER"]
["RXN0-307","1.-.-.-","(\"hcr\")","(\"NADH oxidoreductase\")","hybrid-cluster protein<SUB>ox</SUB>","+","NADH","<->","hybrid-cluster protein<SUB>red</SUB>","+","NAD"]
["RXN0-5101","1.-.-.-","(\"nemA\")","(\"N-ethylmaleimide reductase, FMN-linked\")","N-ETHYLMALEIMIDE","+",2,"PROTON","<=>","CPD0-903"]
["R303-RXN","1.-.-.-","(\"nfsA\")","(\"NADPH nitroreductase\")","an oxidized nitroaromatic compound","+","NADPH","<->","a reduced nitroaromatic compound","+","NADP"]
["RXN1G-1486","1.-.-.-","(\"Rv2509\")","(\"Rv2509\")","a 3-oxo-C78-&alpha;-mycolate-[pks13-c-ppb]","+","PROTON","-->","a C78-&alpha;-mycolate-[pks13-c-ppb]"]
["RXN1G-1527","1.-.-.-","(\"Rv2509\")","(\"Rv2509\")","a 3-oxo-C85-cis-methoxy-mycolate-[pks13-c-ppb]","+","PROTON","-->","a C85-cis-methoxy-mycolate-[pks13-c-ppb]"]
["RXN1G-1529","1.-.-.-","(\"Rv2509\")","(\"Rv2509\")","a 3-oxo-C86-cis-keto-mycolate-[pks13-c-ppb]","+","PROTON","-->","a C86-cis-keto-mycolate-[pks13-c-ppb]"]
["RXN1G-1528","1.-.-.-","(\"Rv2509\")","(\"Rv2509\")","a 3-oxo-C86-trans-methoxy-mycolate-[pks13-c-ppb]","+","PROTON","-->","a C86-trans-methoxy-mycolate-[pks13-c-ppb]"]
["RXN1G-1530","1.-.-.-","(\"Rv2509\")","(\"Rv2509\")","a 3-oxo-C87-trans-keto-mycolate-[pks13-c-ppb]","+","PROTON","-->","a C87-trans-keto-mycolate-[pks13-c-ppb]"]
["RXN0-276","1.-.-.-",null,"(\"NAD- and glutathione-dependent formaldehyde dehydrogenase\" \"NAD- and glutathione-dependent formaldehyde dehydrogenase\" \"alcohol dehydrogenase / S-hydroxymethyl-glutathione dehydrogenase\" \"formaldehyde dehydrogenase, glutathione-dependent\")","S-HYDROXYMETHYLGLUTATHIONE","+","NAD","<=>","CPD-548","+","NADH","+","PROTON"]
["RXN-9169","1.-.-.-",null,null,"2-oxopent-4-enoate","-->","CPD-9734","+",2,"PROTON"]
["RXN-9620","1.-.-.-",null,null,"CPD-10257","-->","CPD-10258"]
["RXN-8154","1.-.-.-",null,null,"CPD-7725","+","a reduced electron acceptor","-->","CPD-7726","+","an oxidized electron acceptor"]
["RXN-8703","1.-.-.-",null,null,"CPD-8921","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-8927","+","WATER"]
["RXN-8705","1.-.-.-",null,null,"CPD-8922","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-8928","+","WATER"]
["RXN-8704","1.-.-.-",null,null,"CPD-8927","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-8928","+",2,"WATER"]
["RXN-8738","1.-.-.-",null,null,"CPD-8961","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-8962","+","WATER"]
["FCLREDUCT-RXN","1.-.-.-",null,null,"GDP-4-DEHYDRO-6-L-DEOXYGALACTOSE","+","NADPH","+","PROTON","<=>","GUANOSINE_DIPHOSPHATE_FUCOSE","+","NADP"]
["RXN-12254","1.-.-.-",null,null,"SALICYLALDEHYDE","+","a reduced electron acceptor","-->","CPD-173","+","an oxidized electron acceptor"]
["DLACTDEHYDROGFAD-RXN","1.1.-.-","(\"dld\")","(\"D-lactate dehydrogenase\")","an electron-transfer-related quinone","+","D-LACTATE","-->","an electron-transfer-related quinol","+","PYRUVATE"]
["LINC-RXN","1.1.-.-","(\"linC\")","(\"2,5-dichloro-2,5-cyclohexadiene-1,4-diol dehydrogenase\")","25-DDOL","+","NAD","<->","25-DICHLOROHYDROQUINONE","+","NADH","+","PROTON"]
["RXN-11913","1.1.-.-",null,null,"CPD-7986","+","an oxidized electron acceptor","+","WATER","-->","citronellate","+","a reduced electron acceptor","+","PROTON"]
["RXN-11949","1.1.1.-","(\"3&beta;-HSD/D1\" \"3&beta;-HSD/D2\")","(\"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\" \"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\")","4&alpha;-carboxy,4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-cholest-24-en-3&beta;-ol","+","NAD","<=>","4&alpha;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-cholest-24-en-3-one","+","NADH","+","CARBON-DIOXIDE"]
["RXN-11928","1.1.1.-","(\"3&beta;-HSD/D1\" \"3&beta;-HSD/D2\")","(\"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\" \"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\")","4&alpha;-carboxy-4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-ergost-24(24<sup>1</sup>)-en-3&beta;-ol","+","NAD","-->","cycloeucalenone","+","NADH","+","CARBON-DIOXIDE"]
["RXN-11938","1.1.1.-","(\"3&beta;-HSD/D1\" \"3&beta;-HSD/D2\")","(\"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\" \"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\")","4&alpha;-carboxy-stigmasta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NAD","-->","avenastenone","+","NADH","+","CARBON-DIOXIDE"]
["RXN-11959","1.1.1.-","(\"3&beta;-HSD/D2\" \"3&beta;-HSD/D1\")","(\"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\" \"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\")","4&alpha;-carboxy-5&alpha;-cholesta-7,24-dien-3&beta;-ol","+","NAD","<=>","5&alpha;-cholesta-7,24-dien-3-one","+","NADH","+","CARBON-DIOXIDE"]
["RXN-11933","1.1.1.-","(\"3&beta;-HSD/D2\" \"3&beta;-HSD/D1\")","(\"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\" \"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\")","4&alpha;-carboxy-ergosta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NAD","-->","episterone","+","NADH","+","CARBON-DIOXIDE"]
["ENZRXN-201-RXN","1.1.1.-","(\"adh1\" \"ChlADR\" \"ChlADR\" \"SDR2\" \"AKR4C9\")","(\"aldo-keto reductase family 4 member C9\" \"aldehyde reductase\" \"aldehyde reductase (chloroplastic)\" \"aldehyde reductase (chloroplastic)\" \"NADPH-dependent butanol dehydrogenas\")","butanal","+","NADPH","+","PROTON","<->","BUTANOL","+","NADP"]
["HEXANOL-RXN","1.1.1.-","(\"adhE2\")","(\"aldehyde/alcohol dehydrogenase\")","HEXANOL-CMPD","+","NAD","<--","HEXANAL","+","NADH","+","PROTON"]
["RXN-11264","1.1.1.-","(\"AIS1\")","(\"anol synthase\")","CPD-9933","+","ACET","+","NADP","<--","CPD-12215","+","NADPH"]
["RXN0-4281","1.1.1.-","(\"AKR1B1\" \"Cyp2e1\" \"ChlADR\" \"ChlADR\" \"SDR2\" \"AKR4C9\" \"AKR4C8\" \"CYP2E1\" \"yghZ\" \"dkgB\" \"dkgA\" \"yeaE\")","(\"methylglyoxal reductase\" \"methylglyoxal reductase [multifunctional]\" \"4-nitrobenzaldehyde reductase [multifunctional]\" \"L-glyceraldehyde 3-phosphate reductase\" \"cytochrome P450 2E1\" \"aldo-keto reductase family 4 member C8\" \"aldo-keto reductase family 4 member C9\" \"aldehyde reductase\" \"aldehyde reductase (chloroplastic)\" \"aldehyde reductase (chloroplastic)\" \"cytochrome P450 2E1\" \"aldose reductase\")","METHYL-GLYOXAL","+","NADPH","+","PROTON","-->","ACETOL","+","NADP"]
["R214-RXN","1.1.1.-","(\"aksF\")","(\"NAD-dependent <i>threo</i>-isocitrate dehydrogenase\")","CPD-285","+","NAD","-->","CPD-291","+","CARBON-DIOXIDE","+","NADH"]
["R218-RXN","1.1.1.-","(\"aksF\")","(\"NAD-dependent <i>threo</i>-isocitrate dehydrogenase\")","CPD-336","+","NAD","-->","CPD-337","+","CARBON-DIOXIDE","+","NADH"]
["RXN-11107","1.1.1.-","(\"APDH\")","(\"D-arabitol-phosphate dehydrogenase\")","CPD-12080","+","NAD","<=>","RIBULOSE-5P","+","NADH","+","PROTON"]
["RXN-2121","1.1.1.-","(\"AT1G72970\")","(\"&omega;-hydroxy fatty acid &omega;-alcohol dehydrogenase\" \"&omega;-hydroxyacid dehydrogenase\")","18-HYDROXYOLEATE","+","NADP","-->","18-OXOOLEATE","+","NADPH","+","PROTON"]
["RXN-9802","1.1.1.-","(\"AT1G72970\")","(\"&omega;-hydroxy fatty acid &omega;-alcohol dehydrogenase\")","16-HYDROXYPALMITATE","+","NADP","-->","CPD-10512","+","NADPH","+","PROTON"]
["RXNQT-4165","1.1.1.-","(\"At5G14200\")","(\"isopropylmalate dehydrogenase\")","CPDQT-36","-->","CPDQT-27","+","CARBON-DIOXIDE","+","PROTON"]
["RXNQT-4168","1.1.1.-","(\"At5G14200\")","(\"isopropylmalate dehydrogenase\")","CPDQT-37","-->","CPDQT-28","+","CARBON-DIOXIDE","+","PROTON"]
["RXNQT-4171","1.1.1.-","(\"At5G14200\")","(\"isopropylmalate dehydrogenase\")","CPDQT-38","-->","CPDQT-29","+","CARBON-DIOXIDE","+","PROTON"]
["RXNQT-4174","1.1.1.-","(\"At5G14200\")","(\"isopropylmalate dehydrogenase\")","CPDQT-39","-->","CPDQT-30","+","CARBON-DIOXIDE","+","PROTON"]
["RXNQT-4178","1.1.1.-","(\"At5G14200\")","(\"isopropylmalate dehydrogenase\")","CPDQT-40","-->","CPDQT-41","+","CARBON-DIOXIDE","+","PROTON"]
["BAIAEUBSP-RXN","1.1.1.-","(\"baiA1\" \"baiA2\" \"baiA3\")","(\"3&alpha;-hydroxysteroid dehydrogenase 3\" \"3&alpha;-hydroxysteroid dehydrogenase 2\" \"3&alpha;-hydroxysteroid dehydrogenase 1\")","NAD(P)+","+","CPD-202","<->","NAD(P)H","+","3-OXO-CHOLYL-COA","+","PROTON"]
["ENZRXN-161-RXN","1.1.1.-","(\"bdhA\" \"bdhB\" \"adhE\" \"adhE2\")","(\"aldehyde/alcohol dehydrogenase\" \"alcohol/aldehyde dehydrogenase\" \"NADH-dependent butanol dehydrogenase B\" \"NADH-dependent butanol dehydrogenase A\" \"alcohol dehydrogenase IV\" \"alcohol dehydrogenase I\" \"alcohol dehydrogenase II\" \"alcohol dehydrogenase III\" \"alcohol dehydrogenase\" \"ethanol dehydrogenase\" \"alcohol dehydrogenase / acetaldehyde dehydrogenase\")","butanal","+","NADH","+","PROTON","-->","BUTANOL","+","NAD"]
["ACETOINDEHYDROG-RXN","1.1.1.-","(\"butA\")","(\"diacetyl reductase / (S)-acetoin reductase [(S,S)-2,3-butanediol forming]\")","acetoin","+","NAD","<--","DIACETYL","+","NADH","+","PROTON"]
["RXN-12297","1.1.1.-","(\"ChlADR\" \"ChlADR\" \"SDR2\" \"SDR1\" \"AKR4C9\")","(\"aldo-keto reductase family 4 member C9\" \"aldehyde reductase (cytosolic)\" \"aldehyde reductase\" \"aldehyde reductase (chloroplastic)\" \"aldehyde reductase (chloroplastic)\")","<i>trans</i>-2-pentenal","+","NADPH","+","PROTON","-->","<i>trans</i>-2-pentenol","+","NADP"]
["RXN-12299","1.1.1.-","(\"ChlADR\" \"ChlADR\" \"SDR2\" \"SDR1\" \"AKR4C9\")","(\"aldo-keto reductase family 4 member C9\" \"aldehyde reductase (cytosolic)\" \"aldehyde reductase\" \"aldehyde reductase (chloroplastic)\" \"aldehyde reductase (chloroplastic)\")","TRANS-2-HEXENAL","+","NADPH","+","PROTON","-->","TRANS-2-HEXENOL","+","NADP"]
["RXN-12300","1.1.1.-","(\"ChlADR\" \"ChlADR\")","(\"aldehyde reductase (chloroplastic)\" \"aldehyde reductase (chloroplastic)\")","<i>cis</i>-3-hexenal","+","NADPH","+","PROTON","-->","(3Z)-hex-3-en-ol","+","NADP"]
["RXN-9832","1.1.1.-","(\"chnA\" \"ebA309\")","(\"S-1-(4-hydroxyphenyl)-ethanol dehydrogenase\" \"cyclohexanol dehydrogenase\")","CPD-10597","+","NAD","-->","CPD-10598","+","NADH","+","PROTON"]
["RXN-12582","1.1.1.-","(\"CMO\")","(\"peroxisomal choline monooxygenase\")","CHOLINE","+","NADP","<=>","BETAINE_ALDEHYDE","+","NADPH","+","PROTON"]
["RXN-9307","1.1.1.-","(\"crtP\")","(\"diaponeurosporene oxidase\")","CPD-9912","+","NAD","+","WATER","-->","CPD-9913","+","NADH","+","PROTON"]
["RXN-12850","1.1.1.-","(\"cyp125\" \"cyp125\")","(\"cholest-4-en-3-one 26-monooxygenase\" \"cholest-4-en-3-one 26-monooxygenase\")","3-oxocholest-4-en-26-ol","+","NAD","-->","3-oxocholest-4-en-26-al","+","NADH","+","PROTON"]
["ACETOINDEHYDROG-A-RXN","1.1.1.-","(\"DCXR\")","(\"dicarbonyl reductase / L-xylulose reductase\")","acetoin","+","NADP","<=>","DIACETYL","+","NADPH","+","PROTON"]
["RXN-12009","1.1.1.-","(\"dhpC\")","(\"1-hydroxy-2-phosphorylethylphosphonate dehydrogenase\")","1-hydroxy-2-phosphorylethylphosphonate","+","NAD","-->","1-oxo-2-phosphorylethylphosphonate","+","NADH","+",2,"PROTON"]
["RXN-9245","1.1.1.-","(\"EGS1\" \"EGS1\" \"CbEGS1\" \"CbEGS2\" \"AIS1\")","(\"anol synthase\" \"Cb-eugenol synthase\" \"Cb-eugenol synthase\" \"eugenol synthase\" \"eugenol synthase\")","CPD-6481","+","ACET","+","NADP","<--","CPD-9875","+","NADPH"]
["RXN-12935","1.1.1.-","(\"eryBIV\")","(\"dTDP-4-dehydro-3-methyl-2,6-dideoxy-&alpha;-L-galactose 4-ketoreductase\")","dTDP-&alpha;-L-mycarose","+","NADP","<--","dTDP-4-dehydro-3-<i>C</i>-methyl-2,6-dideoxy-&beta;-L-galactose","+","NADPH","+","PROTON"]
["GALACTITOLPDEHYD-RXN","1.1.1.-","(\"gatD\")","(\"galactitol-1-phosphate dehydrogenase\")","GALACTITOL-1-PHOSPHATE","+","NAD","<->","TAGATOSE-6-PHOSPHATE","+","NADH","+","PROTON"]
["YIAE1-RXN","1.1.1.-","(\"ghrB\")","(\"glyoxylate reductase / glyoxylate reductase B / 2-ketoaldonate reductase\")","25-DIDEHYDRO-D-GLUCONATE","+","NADPH","+","PROTON","<->","5-DEHYDROGLUCONATE","+","NADP"]
["RXN-11709","1.1.1.-","(\"gtp1\")","(\"1,3-dihydroxyacetone/glyceraldehyde reductase\")","CPD0-1551","+","NAD(P)H","+","PROTON","-->","GLYCEROL","+","NAD(P)+"]
["RXN-11708","1.1.1.-","(\"gtp1\")","(\"1,3-dihydroxyacetone/glyceraldehyde reductase\")","dihydroxyacetone","+","NAD(P)H","+","PROTON","-->","GLYCEROL","+","NAD(P)+"]
["HADTHAUERA-RXN","1.1.1.-","(\"had\")","(\"6-hydroxycyclohex-1-ene-1-carboxyl-CoA dehydrogenase\")","6-HYDROXYCYCLOHEX-1-ENE-1-CARBONYL-COA","+","NAD","<->","6-OXOCYCLOHEX-1-ENE-1-CARBONYL-COA","+","NADH","+","PROTON"]
["RXN-7622","1.1.1.-","(\"HPPR\")","(\"hydroxyphenylpyruvate reductase\")","P-HYDROXY-PHENYLPYRUVATE","+","NAD(P)H","+","PROTON","-->","CPD-2222","+","NAD(P)+"]
["RXN-12085","1.1.1.-","(\"HSD1\")","(\"11&beta;-, 17&beta;-hydroxysteroid dehydrogenase / 17&beta;-ketosteroid reductase\")","CORTISOL","+","NADP","<=>","CORTISONE","+","NADPH","+","PROTON"]
["R23-RXN","1.1.1.-","(\"icd\")","(\"oxalosuccinate reductase\")","THREO-DS-ISO-CITRATE","+","NAD","<--","OXALO-SUCCINATE","+","NADH","+","PROTON"]
["RXN-9951","1.1.1.-","(\"IDH2\" \"IDH1\")","(\"cytosolic NADP(+)-dependent isocitrate dehydrogenase\" \"mitochondrial NADP(+)-dependent isocitrate dehydrogenase\")","THREO-DS-ISO-CITRATE","+","NADP","-->","OXALO-SUCCINATE","+","NADPH","+","PROTON"]
["RXN-9246","1.1.1.-","(\"IGS1\" \"CbIGS1\")","(\"Cb-isoeugenol synthase\" \"isoeugenol synthase\")","ISOEUGENOL","+","ACET","+","NADP","<--","CPD-9875","+","NADPH"]
["RXN-11992","1.1.1.-","(\"jadP\")","(\"NDP-hexose 3-ketoreductase\")","an NDP-2,6-dideoxy-D-<i>threo</i>-4-hexulose","+","NADP","+","PROTON","<--","an NDP-4-dehydro-2,6-dideoxy-&alpha;-D-glucose","+","NADPH"]
["RXN-11994","1.1.1.-","(\"jadV\")","(\"NDP-4-keto-6-deoxyhexose 4-ketoreductase\")","an NDP-L-digitoxose","+","NADP","<--","an NDP-2,6-dideoxy-L-<i>erythro</i>-4-hexulose","+","NADPH","+","PROTON"]
["RXN-12079","1.1.1.-","(\"lad1\")","(\"D-galactitol dehydrogenase / L-arabinitol 4-dehydrogenase\")","GALACTITOL","+","NAD","<->","L-xylo-3-hexulose","+","NADH","+","PROTON"]
["RXN-12158","1.1.1.-","(\"lra1\" \"lra1\")","(\"NAD(P)+-dependent L-rhamnose 1-dehydrogenase\" \"NAD(P)+-dependent L-rhamnose 1-dehydrogenase\")","L-RHAMNOFURANOSE","+","NADP","-->","L-RHAMNONO-14-LACTONE","+","NADPH","+","PROTON"]
["RXN-11508","1.1.1.-","(\"M1PDH\")","(\"mannitol-1-phosphate dehydrogenase\")","MANNITOL-1P","+","NAD(P)+","<->","FRUCTOSE-6P","+","NAD(P)H","+","PROTON"]
["RXN-11002","1.1.1.-","(\"Msed_1424\")","(\"NADPH-dependent succinate semialdehyde reductase\")","NADP","+","4-HYDROXY-BUTYRATE","<--","NADPH","+","SUCC-S-ALD","+","PROTON"]
["RXN-12921","1.1.1.-","(\"mtmC\")","(\"D-olivose 4-ketoreductase\")","CPD-11916","+","NADP","<--","dTDP-4-oxo-2,6-dideoxy-&alpha;-D-glucose","+","NADPH","+","PROTON"]
["RXN-12932","1.1.1.-","(\"mtmTIII\")","(\"dTDP-D-mycarose 4-ketoreductase\")","dTDP-D-mycarose","+","NADP","<--","dTDP-4-dehydro-3-<i>C</i>-methyl-2,6-dideoxy-&alpha;-D-glucose","+","NADPH","+","PROTON"]
["RXN-12930","1.1.1.-","(\"mtmU\")","(\"D-oliose 4-ketoreductase\")","dTDP-D-oliose","+","NADP","<--","dTDP-4-oxo-2,6-dideoxy-&alpha;-D-glucose","+","NADPH","+","PROTON"]
["RXN-12929","1.1.1.-","(\"oleU\")","(\"dTDP-4,6-dihydroxy-2-methyloxan-3-one 4-ketoreductase\")","CPD-11915","+","NADP","<--","dTDP-4-dehydro-2,6-dideoxy-&beta;-L-galactose","+","NADPH","+","PROTON"]
["RXN-11174","1.1.1.-","(\"qsuD\")","(\"quinate/shikimate dehydrogenase\" \"shikimate dehydrogenase / quinate dehydrogenase\")","SHIKIMATE","+","NAD","-->","3-DEHYDRO-SHIKIMATE","+","NADH","+","PROTON"]
["RXN-12577","1.1.1.-","(\"RDH16\")","(\"retinol dehydrogenase 16\")","13-<i>cis</i>-retinol","+","NAD","-->","13-<i>cis</i>-retinal","+","NADH","+","PROTON"]
["RXN-12562","1.1.1.-","(\"RDH5\")","(\"11-<i>cis</i> retinol dehydrogenase\")","9-<i>cis</i>-retinol","+","NAD","<=>","9-<i>cis</i>-retinal","+","NADH","+","PROTON"]
["UDPMANNACADEHYDROG-RXN","1.1.1.-","(\"rffD\")","(\"UDP-N-acetyl-D-mannosaminuronic acid dehydrogenase\")","UDP-MANNAC","+",2,"NAD","+","WATER","<->","UDP-MANNACA","+",2,"NADH","+",3,"PROTON"]
["RXN-11720","1.1.1.-","(\"salG\")","(\"chloroethylmalonyl-CoA dehydrogenase (decarboxylating)\")","chloroethylmalonyl-CoA","+","NAD","<--","4-chloro-crotonyl-CoA","+","CARBON-DIOXIDE","+","NADH"]
["RXN1A0-6310","1.1.1.-","(\"SCO5072\")","(\"ActVI-ORF1\")","CPD1A0-6104","+","NADPH","+","PROTON","-->","CPD1A0-6105","+","NADP"]
["RXN-8680","1.1.1.-","(\"SDH_Fi321\" \"SDH_Pp7\")","(\"(-)-secoisolariciresinol dehydrogenase\" \"(-)-secoisolariciresinol dehydrogenase\")","CPD-8909","+","NAD","-->","CPD-8911","+","NADH","+","PROTON"]
["RXN-8681","1.1.1.-","(\"SDH_Fi321\" \"SDH_Pp7\")","(\"(-)-secoisolariciresinol dehydrogenase\" \"(-)-secoisolariciresinol dehydrogenase\")","CPD-8911","+","NAD","-->","CPD-8912","+","NADH","+","PROTON"]
["RXN-10629","1.1.1.-","(\"SDR\")","(\"zerumbone synthase\")","CPD-11421","+","NADH","+","PROTON","<--","10-hydroxy-&alpha;-humulene","+","NAD"]
["RXN-11738","1.1.1.-","(\"slcD\")","(\"sulfolactate dehydrogenase\")","(<i>RS</i>)-3-sulfolactate","+","an oxidized electron acceptor","-->","CPD-380","+","a reduced electron acceptor"]
["R262-RXN","1.1.1.-","(\"sorE\")","(\"L-sorbose 1-phosphate reductase\")","NAD(P)H","+","CPD-531","+","PROTON","<->","NAD(P)+","+","D-SORBITOL-6-P"]
["COLCYD-RXN","1.1.1.-","(\"tsaC\")","(\"4-carboxybenzyl alcohol dehydrogenase / 4-sulfobenzyl alcohol dehydrogenase\")","4-CARBOXYBENZYL-ALCOHOL","+","NAD","<->","4-CARBOXYBENZALDEHYDE","+","NADH","+","PROTON"]
["RXN-12641","1.1.1.-","(\"TSC10A\")","(\"3-ketodihydrosphinganine reductase\")","a sphinganine (C18)","+","NAD","<=>","NADH","+","DEHYDROSPHINGANINE","+","PROTON"]
["RXN-11407","1.1.1.-","(\"udh\" \"udh\")","(\"uronate dehydrogenase\" \"uronate dehydrogenase\")","GLUCURONATE","+","NAD","+","WATER","-->","D-glucarate","+","NADH","+",2,"PROTON"]
["RXN-12249","1.1.1.-","(\"xdh\" \"xdh\")","(\"D-xylose dehydrogenase\" \"D-xylose dehydrogenase\")","&alpha;-D-xylopyranose","+","NADP","-->","CPD-360","+","NADPH","+","PROTON"]
["RXN-12083","1.1.1.-","(\"xdh1\")","(\"D-sorbitol dehydrogenase / NAD-xylitol dehydrogenase\")","SORBITOL","+","NAD","<->","D-fructose","+","NADH","+","PROTON"]
["RXN0-5213","1.1.1.-","(\"ydjG\")","(\"methylglyoxal reductase (NADH-dependent)\")","METHYL-GLYOXAL","+","NADH","+","PROTON","<=>","ACETOL","+","NAD"]
["RXN0-5410","1.1.1.-","(\"yghZ\")","(\"L-glyceraldehyde 3-phosphate reductase\")","L-GLYCERALDEHYDE-3-PHOSPHATE","+","NADPH","+","PROTON","-->","GLYCEROL-3P","+","NADP"]
["RXN0-6487","1.1.1.-","(\"yqhD\")","(\"NADP-dependent dehydrogenase\")","HYDROXYPROPANAL","+","NADPH","+","PROTON","<=>","CPD-347","+","NADP"]
["RXN-12898","1.1.1.-","(\"yueD\")","(\"benzil reductase [(<i>S</i>)-benzoin-forming]\")","(<i>S</i>)-benzoin","+","NADP","<=>","benzil","+","NADPH","+","PROTON"]
["RXN-12688","1.1.1.-",null,"(\"3 &beta;-hydroxysteroid dehydrogenase\")",3,"&beta;-hydroxy-7,12-diketocholanate","+","NADP","<=>","3,7,12-trioxo-5&beta;-cholanate","+","NADPH","+","PROTON"]
["RXN-12689","1.1.1.-",null,"(\"3 &beta;-hydroxysteroid dehydrogenase\")","CPD-7235","+","NADP","<=>","3-OXO-5-BETA-CHOLANATE","+","NADPH","+","PROTON"]
["RXN-12687","1.1.1.-",null,"(\"3 &beta;-hydroxysteroid dehydrogenase\")","GLYCYRRHETINATE","+","NADP","<=>","3-OXOGLYCYRRHETINATE","+","NADPH","+","PROTON"]
["RXN-11471","1.1.1.-",null,"(\"3&alpha;-hydroxysteroid dehydrogenase\")","CHOLATE","+","NAD","<->","3-dehydrocholate","+","NADH","+","PROTON"]
["KETOGLUCOSE-REDUCTASE-RXN","1.1.1.-",null,"(\"3-ketoglucose reductase\")","ALPHA-GLUCOSE","+","NADP","<--","3-DEHYDRO-ALPHA-GLUCOSE","+","NADPH","+","PROTON"]
["RXN-9544","1.1.1.-",null,"(\"3-oxo-acyl-CoA reductase\")","CPD-10261","+","NADP","<--","CPD-10260","+","NADPH","+","PROTON"]
["RXN-9367","1.1.1.-",null,"(\"acyclic monoterpene primary alcohol oxidoreductase\" \"acyclic monoterpene primary alcohol oxidoreductase\")","(6<i>E</i>)-8-hydroxygeraniol","+","NADP","<->","(6<i>E</i>)-8-hydroxygeranial","+","NADPH","+","PROTON"]
["RXN-9368","1.1.1.-",null,"(\"acyclic monoterpene primary alcohol oxidoreductase\" \"acyclic monoterpene primary alcohol oxidoreductase\")","(6<i>E</i>)-8-hydroxygeraniol","+","NADP","<->","(6<i>E</i>)-8-oxogeraniol","+","NADPH","+","PROTON"]
["RXN-9369","1.1.1.-",null,"(\"acyclic monoterpene primary alcohol oxidoreductase\" \"NADP-dependent dehydrogenase\")","(6<i>E</i>)-8-hydroxygeranial","+","NADP","-->","(6<i>E</i>)-8-oxogeranial","+","NADPH","+","PROTON"]
["RXN-9370","1.1.1.-",null,"(\"acyclic monoterpene primary alcohol oxidoreductase\" \"NADP-dependent dehydrogenase\")","(6<i>E</i>)-8-oxogeraniol","+","NADP","<->","(6<i>E</i>)-8-oxogeranial","+","NADPH","+","PROTON"]
["RXN-8053","1.1.1.-",null,"(\"artemisinic aldehyde dehydrogenase\")","CPD-7557","+","NAD(P)H","+","PROTON","-->","CPD-7558","+","NAD(P)+"]
["RXN-12897","1.1.1.-",null,"(\"benzil reductase [(<i>R</i>)-benzoin-forming]\")","(<i>R</i>)-benzoin","+","NADP","<=>","benzil","+","NADPH","+","PROTON"]
["BENZYL-ALCOHOL-DEHYDROGENASE-RXN","1.1.1.-",null,"(\"benzyl alcohol dehydrogenase\")","3-OH-BENZYL-ALCOHOL","+","NAD","-->","3-OH-BENZALDEHYDE","+","NADH","+","PROTON"]
["RXN-10064","1.1.1.-",null,"(\"F<sub>420</sub>-dependent methylglyoxal reductase\")","LACTALD","+","an oxidized factor F<sub>420</sub>","<--","METHYL-GLYOXAL","+","a reduced cofactor F<sub>420</sub>"]
["RXN-4261","1.1.1.-",null,"(\"isethionate dehydrogenase\")","CPD-3745","+","an oxidized electron acceptor","+","OXYGEN-MOLECULE","+",4,"PROTON","-->","SULFOACETALDEHYDE","+","a reduced electron acceptor","+",2,"WATER"]
["RXN-11939","1.1.1.-",null,"(\"sterone reducatase\")","avenastenone","+","NADPH","+","PROTON","-->","CPD-4125","+","NADP"]
["RXN-11929","1.1.1.-",null,"(\"sterone reducatase\")","cycloeucalenone","+","NADPH","+","PROTON","-->","CYCLOEUCALENOL","+","NADP"]
["RXN-12955","1.1.1.-",null,null,"(-)-<i>endo</i>-fenchol","+","NAD(P)+","<=>","D-fenchone","+","NAD(P)H","+","PROTON"]
["RXN-12956","1.1.1.-",null,null,"(+)-thujan-3-ol","+","NAD(P)+","<=>","(+)-thujan-3-one","+","NAD(P)H","+","PROTON"]
["RXN-12301","1.1.1.-",null,null,"(<i>cis</i>)-crotonaldehyde","+","NADPH","+","PROTON","<=>","(<i>Z</i>)-but-2-enol","+","NADP"]
["RXN-12961","1.1.1.-",null,null,"(6<i>E</i>)-8-oxogeranial","+",2,"NADPH","+",2,"PROTON","<=>","(6<i>E</i>)-8-hydroxygeraniol","+",2,"NADP"]
["RXN-12156","1.1.1.-",null,null,"22-hydroxydocosanoate","+","NADP","-->","22-oxo-docosanoate","+","NADPH","+","PROTON"]
["RXN-12105","1.1.1.-",null,null,"25-DIDEHYDRO-D-GLUCONATE","+","NAD(P)H","+","PROTON","-->","2-keto-L-gulonate","+","NAD(P)+"]
["KETAMID-RXN","1.1.1.-",null,null,"2-KETO-6-ACETAMIDOCAPROATE","+","NAD","+","WATER","-->","5-ACETAMIDOVALERATE","+","NADH","+","CARBON-DIOXIDE","+","PROTON"]
["RXN-12106","1.1.1.-",null,null,"2-keto-L-gulonate","+","NAD(P)H","+","PROTON","-->","L-IDONATE","+","NAD(P)+"]
["RXN-2204","1.1.1.-",null,null,"3-2-METHYLTHIOETHYLMALIC-ACID","-->","2-oxo-5-methylthiopentanoate","+","CARBON-DIOXIDE","+","PROTON"]
["RXN-11920","1.1.1.-",null,null,"3-hydroxy-5-methylhex-4-enoyl-CoA","+","an oxidized electron acceptor","-->","5-methyl-3-oxo-4-hexenoyl-CoA","+","a reduced electron acceptor"]
["RXN-12787","1.1.1.-",null,null,"3-oxo-24-ethyl-26-hydroxy-cholest-4-ene","+","NAD","-->","3-oxo-24-ethyl-26-al-cholest-4-ene","+","NADH","+","PROTON"]
["RXN-12595","1.1.1.-",null,null,"4-hydroxybutyraldehyde","+","NAD(P)H","+","PROTON","<=>","1,4-butanediol","+","NAD(P)+"]
["RXN-12298","1.1.1.-",null,null,"butanal","+","NADPH","+","PROTON","<=>","BUTANOL","+","NADP"]
["KETOGAL-DEHYDROXY-RXN","1.1.1.-",null,null,"CPD-1242","+","NADP","+",3,"PROTON","-->","GALACTOSE","+","NADPH"]
["RXN-12939","1.1.1.-",null,null,"CPD-6481","+","a carboxylate","+","NADP","<=>","a coniferyl ester","+","NADPH","+","PROTON"]
["RXN-11934","1.1.1.-",null,null,"episterone","+","NADPH","+","PROTON","-->","EPISTEROL","+","NADP"]
["RXN-7693","1.1.1.1","(\"ADH1\" \"ADH2\" \"ADH3\" \"ADH4\" \"ADH5\" \"SFA1\" \"ADH1B\")","(\"alcohol dehydrogenase 2\" \"alcohol dehydrogenase / S-hydroxymethyl-glutathione dehydrogenase\" \"alcohol dehydrogenase V\" \"alcohol dehydrogenase IV\" \"alcohol dehydrogenase III\" \"alcohol dehydrogenase II\" \"alcohol dehydrogenase I\")","CPD-7032","+","NAD","<->","CPD-7031","+","NADH","+","PROTON"]
["RXN-7700","1.1.1.1","(\"ADH1\" \"ADH2\" \"ADH3\" \"ADH4\" \"ADH5\" \"SFA1\" \"LePAR1\" \"LePAR2\" \"PAR\")","(\"phenylacetaldehyde reductase\" \"phenylacetaldehyde reductase\" \"phenylacetaldehyde reductase\" \"alcohol dehydrogenase / S-hydroxymethyl-glutathione dehydrogenase\" \"alcohol dehydrogenase V\" \"alcohol dehydrogenase IV\" \"alcohol dehydrogenase III\" \"alcohol dehydrogenase II\" \"alcohol dehydrogenase I\")","CPD-7035","+","NAD","<->","PHENYLACETALDEHYDE","+","NADH","+","PROTON"]
["RXN-7706","1.1.1.1","(\"ADH1\" \"ADH2\" \"ADH3\" \"ADH4\" \"ADH5\" \"SFA1\")","(\"alcohol dehydrogenase / S-hydroxymethyl-glutathione dehydrogenase\" \"alcohol dehydrogenase V\" \"alcohol dehydrogenase IV\" \"alcohol dehydrogenase III\" \"alcohol dehydrogenase II\" \"alcohol dehydrogenase I\")","CPD-7037","+","NAD","<--","CPD-7036","+","NADH","+","PROTON"]
["RXN-7657","1.1.1.1","(\"ADH1\" \"ADH2\" \"ADH3\" \"ADH4\" \"ADH5\" \"SFA1\")","(\"alcohol dehydrogenase / S-hydroxymethyl-glutathione dehydrogenase\" \"alcohol dehydrogenase V\" \"alcohol dehydrogenase IV\" \"alcohol dehydrogenase III\" \"alcohol dehydrogenase II\" \"alcohol dehydrogenase I\")","ISOBUTANOL","+","NAD","-->","CPD-7000","+","NADH","+","PROTON"]
["RXN3O-4113","1.1.1.1","(\"ADH1\" \"ADH2\" \"ADH3\" \"ADH4\" \"ADH5\")","(\"alcohol dehydrogenase V\" \"alcohol dehydrogenase IV\" \"alcohol dehydrogenase III\" \"alcohol dehydrogenase II\" \"alcohol dehydrogenase I\")","CPD3O-4151","+","NAD","<--","HYDRPHENYLAC-CPD","+","NADH","+","PROTON"]
["ALCOHOL-DEHYDROG-RXN","1.1.1.1","(\"ADH1B\" \"ADH2\" \"ADH1\" \"ADH2\" \"adhE\" \"ADH1\" \"ADH1\" \"adh\" \"adhE\" \"adhP\" \"adhE\")","(\"alcohol/aldehyde dehydrogenase\" \"alcohol dehydrogenase\" \"alcohol dehydrogenase\" \"alcohol dehydrogenase\" \"alcohol dehydrogenase\" \"NAD-dependent alcohol dehydrogenase\" \"alcohol dehydrogenase / UDP-glucose dehydrogenase\" \"alcohol dehydrogenase\" \"alcohol dehydrogenase 2\" \"alcohol dehydrogenase IV\" \"alcohol dehydrogenase I\" \"alcohol dehydrogenase II\" \"alcohol dehydrogenase III\" \"alcohol dehydrogenase\" \"ethanol dehydrogenase\" \"alcohol dehydrogenase / acetaldehyde dehydrogenase\")","ETOH","+","NAD","<->","ACETALD","+","NADH","+","PROTON"]
["RXN-10781","1.1.1.1","(\"ADH1B\")","(\"alcohol dehydrogenase 2\")","5-HYDROXYINDOLE_ACETALDEHYDE","+","NADH","+","PROTON","-->","CPD-11671","+","NAD"]
["RXN-10915","1.1.1.1","(\"ADH1B\")","(\"alcohol dehydrogenase 2\")","CPD-11497","+","NAD","<->","CPD-11876","+","NADH","+","PROTON"]
["ALCOHOL-DEHYDROG-GENERIC-RXN","1.1.1.1","(\"ADH4\" \"ADH1\" \"ADH2\" \"ADH3\" \"adhE\" \"adhP\" \"adhE\")","(\"alcohol dehydrogenase / acetaldehyde dehydrogenase\" \"ethanol dehydrogenase\" \"alcohol dehydrogenase\" \"alcohol dehydrogenase III\" \"alcohol dehydrogenase II\" \"alcohol dehydrogenase I\" \"alcohol dehydrogenase IV\")","a primary alcohol","+","NAD","<->","an aldehyde","+","NADH","+","PROTON"]
["RXN-10911","1.1.1.1","(\"ADH4\")","(\"alcohol dehydrogenase 4\")","CPD-11878","+","NAD","<--","DIHYDROXYPHENYLGLYCOLALDEHYDE","+","NADH","+","PROTON"]
["RXN-7694","1.1.1.1","(\"ADH5\" \"SFA1\" \"ADH1\" \"ADH2\" \"ADH3\" \"ADH4\")","(\"alcohol dehydrogenase IV\" \"alcohol dehydrogenase III\" \"alcohol dehydrogenase II\" \"alcohol dehydrogenase I\" \"alcohol dehydrogenase / S-hydroxymethyl-glutathione dehydrogenase\" \"alcohol dehydrogenase V\")","CPD-7033","+","NAD","<--","METHYLBUT-CPD","+","NADH","+","PROTON"]
["R542-RXN","1.1.1.1","(\"camD\")","(\"5-<i>exo</i>-hydroxycamphor dehydrogenase\")","CPD-863","+","NAD","-->","CPD-864","+","NADH","+","PROTON"]
["RXN-6021","1.1.1.1","(\"gbsB\")","(\"choline dehydrogenase\")","CHOLINE","+","NAD","-->","BETAINE_ALDEHYDE","+","NADH","+","PROTON"]
["RXN-12448","1.1.1.1",null,null,"a secondary alcohol","+","NAD","<=>","a ketone","+","NADH","+","PROTON"]
["RXN-5424","1.1.1.1",null,null,"INDOLE-3-GLYCOL","+","NAD","<--","3-INDOLYLGLYCOLALDEHYDE","+","NADH","+","PROTON"]
["RXN-5444","1.1.1.1",null,null,"INDOLE-3-KETOL","+","NAD","<--","3-INDOLEGLYOXAL","+","NADH","+","PROTON"]
["L-XYLULOSE-REDUCTASE-RXN","1.1.1.10","(\"lxrA\" \"DCXR\")","(\"dicarbonyl reductase / L-xylulose reductase\" \"L-xylulose reductase\")","D-xylitol","+","NADP","<->","L-XYLULOSE","+","NADPH","+","PROTON"]
["RXN-9532","1.1.1.100","(\"AT1G24360\" \"fas\")","(\"enoyl-[acp] reductase\" \"fatty acid synthase\" \"fatty acid synthase, &alpha; subunit\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"NADPH-dependent &beta;-ketoacyl reductase\" \"3-oxo-acyl-[acyl-carrier-protein] reductase\")","a (<i>R</i>)-3-hydroxydodecanoyl-[acp]","+","NADP","<--","a 3-oxo-dodecanoyl-[acp]","+","NADPH","+","PROTON"]
["RXN-9633","1.1.1.100","(\"AT1G24360\" \"fas\")","(\"enoyl-[acp] reductase\" \"fatty acid synthase\" \"fatty acid synthase, &alpha; subunit\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"NADPH-dependent &beta;-ketoacyl reductase\" \"3-oxo-acyl-[acyl-carrier-protein] reductase\")","a (R)-3-hydroxystearoyl-[acp]","+","NADP","<--","a 3-oxo-stearoyl-[acp]","+","NADPH","+","PROTON"]
["RXN-9528","1.1.1.100","(\"AT1G24360\" \"fas\")","(\"enoyl-[acp] reductase\" \"fatty acid synthase\" \"fatty acid synthase, &alpha; subunit\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"NADPH-dependent &beta;-ketoacyl reductase\" \"3-oxo-acyl-[acyl-carrier-protein] reductase\")","an (<i>R</i>)-3-hydroxydecanoyl-[acp]","+","NADP","<--","a 3-oxo-decanoyl-[acp]","+","NADPH","+","PROTON"]
["RXN-9518","1.1.1.100","(\"AT1G24360\" \"fas\")","(\"enoyl-[acp] reductase\" \"fatty acid synthase\" \"fatty acid synthase, &alpha; subunit\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"NADPH-dependent &beta;-ketoacyl reductase\" \"3-oxo-acyl-[acyl-carrier-protein] reductase\")","an (<i>R</i>)-3-hydroxyhexanoyl-[acp]","+","NADP","<--","a 3-oxo-hexanoyl-[acp]","+","NADPH","+","PROTON"]
["RXN-9524","1.1.1.100","(\"AT1G24360\" \"fas\")","(\"enoyl-[acp] reductase\" \"fatty acid synthase\" \"fatty acid synthase, &alpha; subunit\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"NADPH-dependent &beta;-ketoacyl reductase\" \"3-oxo-acyl-[acyl-carrier-protein] reductase\")","an (<i>R</i>)-3-hydroxyoctanoyl-[acp]","+","NADP","<--","a 3-oxo-octanoyl-[acp]","+","NADPH","+","PROTON"]
["RXN-9540","1.1.1.100","(\"AT1G24360\" \"fas\")","(\"enoyl-[acp] reductase\" \"fatty acid synthase\" \"fatty acid synthase, &alpha; subunit\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"NADPH-dependent &beta;-ketoacyl reductase\" \"3-oxo-acyl-[acyl-carrier-protein] reductase\")","an (<i>R</i>)-3-hydroxypalmitoyl-[acp]","+","NADP","<--","a 3-oxo-palmitoyl-[acp]","+","NADPH","+","PROTON"]
["RXN-9536","1.1.1.100","(\"AT1G24360\" \"fas\")","(\"enoyl-[acp] reductase\" \"fatty acid synthase\" \"fatty acid synthase, &alpha; subunit\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"NADPH-dependent &beta;-ketoacyl reductase\" \"3-oxo-acyl-[acyl-carrier-protein] reductase\")","an (3<i>R</i>)-3-hydroxymyristoyl-[acp]","+","NADP","<--","a 3-oxo-myristoyl-[acp]","+","NADPH","+","PROTON"]
["RXN0-2142","1.1.1.100","(\"fabG\")","(\"3-oxo-acyl-[acyl-carrier-protein] reductase\")","a 3-oxo-<i>cis</i>-&Delta;<sup>5</sup>-dodecenoyl-[acp]","+","NADPH","+","PROTON","-->","a 3-hydroxy <i>cis</i> &Delta;<sup>5</sup>-dodecenoyl-[acp]","+","NADP"]
["RXN-10655","1.1.1.100","(\"fabG\")","(\"3-oxo-acyl-[acyl-carrier-protein] reductase\")","a 3-oxo-<i>cis</i>-&Delta;<sup>7</sup>-tetradecenoyl-[acp]","+","NADPH","+","PROTON","-->","a 3-hydroxy <i>cis</i> &Delta;<sup>7</sup>-tetradecenoyl-[acp]","+","NADP"]
["RXN-10659","1.1.1.100","(\"fabG\")","(\"3-oxo-acyl-[acyl-carrier-protein] reductase\")","a 3-oxo-<i>cis</i>-&Delta;<sup>9</sup>-hexadecenoyl-[acp]","+","NADPH","+","PROTON","-->","a 3-hydroxy <i>cis</i> &Delta;<sup>9</sup>-hexadecenoyl-[acp]","+","NADP"]
["RXN-11476","1.1.1.100","(\"fabG\")","(\"3-oxo-acyl-[acyl-carrier-protein] reductase\")","a 3-oxo-glutaryl-[acp] methyl ester","+","NADPH","+","PROTON","-->","a 3-hydroxyglutaryl-[acp] methyl ester","+","NADP"]
["RXN-11480","1.1.1.100","(\"fabG\")","(\"3-oxo-acyl-[acyl-carrier-protein] reductase\")","a 3-oxo-pimelyl-[acp] methyl ester","+","NADPH","+","PROTON","-->","a 3-hydroxypimelyl-[acp] methyl ester","+","NADP"]
["RXN1G-637","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta11,23-3-oxo-C42:2-[acp]","+","NADPH","-->","a cis,cis-delta11,23-3-hydroxyC42:2-[acp]","+","NADP"]
["RXN1G-853","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta11,29-3-oxo-C48:2-[acp]","+","NADPH","-->","a cis,cis-delta11,29-3-hydroxyC48:2-[acp]","+","NADP"]
["RXN1G-203","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta13,25-3-oxo-C44:2-[acp]","+","NADPH","-->","a cis,cis-delta13,25-3-hydroxyC44:2-[acp]","+","NADP"]
["RXN1G-1050","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta13,31-3-oxo-C50:2-[acp]","+","NADPH","-->","a cis,cis-delta13,31-3-hydroxyC50:2-[acp]","+","NADP"]
["RXN1G-481","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta15,27-3-oxo-C46:2-[acp]","+","NADPH","-->","a cis,cis-delta15,27-3-hydroxyC46:2-[acp]","+","NADP"]
["RXN1G-1247","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta15,33-3-oxo-C52:2-[acp]","+","NADPH","-->","a cis,cis-delta15,33-3-hydroxyC52:2-[acp]","+","NADP"]
["RXN1G-717","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta17,29-3-oxo-C48:2-[acp]","+","NADPH","-->","a cis,cis-delta17,29-3-hydroxyC48:2-[acp]","+","NADP"]
["RXN1G-184","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta17,35-3-oxo-C54:2-[acp]","+","NADPH","-->","a cis,cis-delta17,35-3-hydroxyC54:2-[acp]","+","NADP"]
["RXN1G-951","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta19,31-3-oxo-C50:2-[acp]","+","NADPH","-->","a cis,cis-delta19,31-3-hydroxyC50:2-[acp]","+","NADP"]
["RXN1G-409","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta19,37-3-oxo-C56:2-[acp]","+","NADPH","-->","a cis,cis-delta19,37-3-hydroxy-C56:2-[acp]","+","NADP"]
["RXN1G-617","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta21,39-3-oxo-C58:2-[acp]","+","NADPH","-->","a cis,cis-delta21,39-3-hydroxyC58:2-[acp]","+","NADP"]
["RXN1G-408","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta5,17-3-oxo-C36:2-[acp]","+","NADPH","-->","a cis,cis-delta5,17-3-hydroxyC36:2[acp]","+","NADP"]
["RXN1G-182","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta5,23-3-oxo-C42:2-[acp]","+","NADPH","-->","a cis,cis-delta5,23-3-hydroxyC42:2-[acp]","+","NADP"]
["RXN1G-262","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta7,19-3-oxo-C38:2-[acp]","+","NADPH","-->","a cis,cis-delta7,19-3-hydroxyC38:2-[acp]","+","NADP"]
["RXN1G-384","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta7,25-3-oxo-C44:2-[acp]","+","NADPH","-->","a cis,cis-delta7,25-3-hydroxyC44:2-[acp]","+","NADP"]
["RXN1G-252","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta9,21-3-oxo-C40:2-[acp]","+","NADPH","-->","a cis,cis-delta9,21-3-hydroxyC40:2-[acp]","+","NADP"]
["RXN1G-613","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis,cis-delta9,27-3-oxo-C46:2-[acp]","+","NADPH","-->","a cis,cis-delta9,27-3-hydroxyC46:2-[acp]","+","NADP"]
["RXN1G-163","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis-delta11-3-oxo-C30:1-[acp]","+","NADPH","-->","a cis-delta11-3-hydroxyC30:1-[acp]","+","NADP"]
["RXN1G-260","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis-delta13-3-oxo-C32:1-[acp]","+","NADPH","-->","a cis-delta13-3-hydroxyC32:1-[acp]","+","NADP"]
["RXN1G-358","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis-delta15-3-oxo-C34:1-[acp]","+","NADPH","-->","a cis-delta15-3-hydroxyC34:1-[acp]","+","NADP"]
["RXN1G-881","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis-delta17-3-oxo-C36:1-[acp]","+","NADPH","-->","a cis-delta17-3-hydroxyC36:1-[acp]","+","NADP"]
["RXN1G-1053","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis-delta19-3-oxo-C38:1-[acp]","+","NADPH","-->","a cis-delta19-3-hydroxyC38:1-[acp]","+","NADP"]
["RXN1G-287","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis-delta21-3-oxo-C40:1-[acp]","+","NADPH","-->","a cis-delta21-3-hydroxyC40:1-[acp]","+","NADP"]
["RXN1G-72","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis-delta5-3-oxo-C24:1-[acp]","+","NADPH","-->","a cis-delta5-3-hydroxyC24:1-[acp]","+","NADP"]
["RXN1G-364","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis-delta7-3-oxo-C26:1-[acp]","+","NADPH","-->","a cis-delta7-3-hydroxyC26:1-[acp]","+","NADP"]
["RXN1G-240","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","a cis-delta9-3-oxo-C28:1-[acp]","+","NADPH","-->","a cis-delta9-3-hydroxyC28:1-[acp]","+","NADP"]
["RXN1G-157","1.1.1.100","(\"fabG1\")","(\"3-oxoacyl-[acyl-carrier protein] reductase\")","NADPH","+","a 3-oxo-behenoyl-[acp]","-->","a (R)-3-hydroxybehenoyl-[acp]","+","NADP"]
["RXN1G-469","1.1.1.100","(\"fas\")","(\"enoyl-[acp] reductase\")","a 3-oxo-behenoyl-[acp]","+","NADPH","-->","a (R)-3-hydroxybehenoyl-[acp]","+","NADP"]
["RXN-9514","1.1.1.100","(\"FASN\" \"AT1G24360\" \"fas\" \"fabG\")","(\"3-oxo-acyl-[acyl-carrier-protein] reductase\" \"enoyl-[acp] reductase\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"fatty acid synthase\")","an acetoacetyl-[acp]","+","NADPH","+","PROTON","-->","an (<i>R</i>)-3-hydroxybutanoyl-[acp]","+","NADP"]
["3-OXOACYL-ACP-REDUCT-RXN","1.1.1.100","(\"FASN\" \"FAS2\" \"AT1G24360\" \"rhlG\" \"fabG\")","(\"3-oxo-acyl-[acyl-carrier-protein] reductase\" \"NADPH-dependent &beta;-ketoacyl reductase\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"fatty acid synthase, &alpha; subunit\" \"fatty acid synthase\")","a (3<i>R</i>)-3-hydroxyacyl-[acp]","+","NADP","<->","a 3-oxoacyl-[acp]","+","NADPH","+","PROTON"]
["RXN-9556","1.1.1.100",null,"(\"fatty acid synthase\" \"fatty acid synthase, &alpha; subunit\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"NADPH-dependent &beta;-ketoacyl reductase\" \"3-oxo-acyl-[acyl-carrier-protein] reductase\")","a (R)-3-hydroxy-<i>cis</i>-vaccenoyl-[acp]","+","NADP","<--","a 3-oxo-<i>cis</i>-vaccenoyl-[acp]","+","NADPH","+","PROTON"]
["RXN-9552","1.1.1.100",null,"(\"fatty acid synthase\" \"fatty acid synthase, &alpha; subunit\" \"3-oxoacyl-[acyl-carrier-protein] reductase, chloroplastic\" \"NADPH-dependent &beta;-ketoacyl reductase\" \"3-oxo-acyl-[acyl-carrier-protein] reductase\")","a (R)-3-hydroxypetroselinoyl-[acp]","+","NADP","<--","a 3-oxo-petroslinoyl-[acp]","+","NADPH","+","PROTON"]
["ACYLGLYCERONE-PHOSPHATE-REDUCTASE-RXN","1.1.1.101",null,null,"NADP","+","1-PALMITOYLGLYCEROL-3-PHOSPHATE","<=>","NADPH","+","PALMITOYLGLYCERONE-PHOSPHATE","+","PROTON"]
["3-DEHYDROSPHINGANINE-REDUCTASE-RXN","1.1.1.102","(\"TSC10\" \"Kdsr\" \"TSC10A\")","(\"3-ketodihydrosphinganine reductase\" \"3-ketodihydrosphingosine reductase\" \"3-ketosphinganine reductase\" \"3-ketosphinganine reductase\")","a sphinganine (C18)","+","NADP","<--","NADPH","+","DEHYDROSPHINGANINE","+","PROTON"]
["RXN-12642","1.1.1.102","(\"TSC10A\")","(\"3-ketodihydrosphinganine reductase\")","NADP","+","sphinganine (C20)","<=>","NADPH","+","3-dehydrosphinganine (C20)","+","PROTON"]
["RXN-12644","1.1.1.102","(\"TSC10A\")","(\"3-ketosphinganine reductase\" \"3-ketosphinganine reductase\" \"3-ketodihydrosphingosine reductase\" \"3-ketodihydrosphinganine reductase\")","D-erthyro-sphinganine","+","NADP","<=>","NADPH","+","DEHYDROSPHINGANINE","+","PROTON"]
["RXN-12645","1.1.1.102","(\"TSC10A\")","(\"3-ketosphinganine reductase\" \"3-ketosphinganine reductase\" \"3-ketodihydrosphingosine reductase\" \"3-ketodihydrosphinganine reductase\")","L-threo-sphinganine","+","NADP","<=>","NADPH","+","DEHYDROSPHINGANINE","+","PROTON"]
["THREODEHYD-RXN","1.1.1.103","(\"tdh\")","(\"threonine dehydrogenase\")","THR","+","NAD","-->","AMINO-OXOBUT","+","NADH","+",2,"PROTON"]
["4-OXOPROLINE-REDUCTASE-RXN","1.1.1.104",null,null,"NAD","+","<i>trans</i>-4-hydroxy-L-proline","<=>","NADH","+","4-OXOPROLINE","+",2,"PROTON"]
["RXN-12581","1.1.1.105","(\"RDH16\" \"SDR16C5\")","(\"epidermal retinol dehydrogenase 2\" \"retinol dehydrogenase 16\")","an <i>all-trans</i> retinol-[cellular-retinol-binding-protein]","+","NAD","-->","an <i>all-trans</i> retinal-[cellular-retinol-binding-protein]","+","NADH","+","PROTON"]
["RETINOL-DEHYDROGENASE-RXN","1.1.1.105","(\"SDR16C5\" \"RDH16\")","(\"retinol dehydrogenase 16\" \"epidermal retinol dehydrogenase 2\")","<i>all-trans</i>-retinol","+","NAD","-->","<i>all-trans</i>-retinal","+","NADH","+","PROTON"]
["PANTOATE-4-DEHYDROGENASE-RXN","1.1.1.106",null,null,"NAD","+","(R)-pantoate","<=>","NADH","+","CPD-376","+","PROTON"]
["PYRIDOXAL-4-DEHYDROGENASE-RXN","1.1.1.107","(\"pldh-t\")","(\"pyridoxal 4-dehydrogenase\")","PYRIDOXAL","+","NAD","-->","CPD-375","+","NADH","+","PROTON"]
["CARNITINE-3-DEHYDROGENASE-RXN","1.1.1.108","(\"PP0302\")","(\"L-carnitine dehydrogenase\" \"L-carnitine dehydrogenase\" \"L-carnitine dehydrogenase\")","NAD","+","CARNITINE","<->","3-DE-H-CARNITINE","+","NADH","+","PROTON"]
["D-ARABINITOL-4-DEHYDROGENASE-RXN","1.1.1.11","(\"dalD\" \"atlA\" \"mtlD\")","(\"mannitol dehydrogenase / arabitol dehydrogenase\" \"D-arabitol dehydrogenase\" \"D-arabitol dehydrogenase\")","CPD-355","+","NAD","-->","D-XYLULOSE","+","NADH","+","PROTON"]
["INDOLELACTATE-DEHYDROGENASE-RXN","1.1.1.110",null,"(\"indole-3-lactate dehydrogenase\" \"indole-3-lactate dehydrogenase\")","INDOLE_LACTATE","+","NAD","<->","NADH","+","INDOLE_PYRUVATE","+","PROTON"]
["IMILACTDEHYDROG-RXN","1.1.1.111",null,"(\"imidazole-lactate oxidase\" \"imidazol-pyruvate reductase\")","IMIDAZOLE-LACTATE","+","NAD(P)+","<->","IMIDAZOLE-PYRUVATE","+","NAD(P)H","+","PROTON"]
["INDANOL-DEHYDROGENASE-RXN","1.1.1.112",null,null,"1-INDANOL","+","NAD(P)+","<=>","1-INDANONE","+","NAD(P)H","+","PROTON"]
["L-XYLOSE-1-DEHYDROGENASE-RXN","1.1.1.113",null,null,"NADP","+","L-XYLOSE","<=>","NADPH","+","L-XYLONO-14-LACTONE","+","PROTON"]
["APIOSE-1-REDUCTASE-RXN","1.1.1.114",null,null,"NAD","+","CPD-362","<=>","D-apiose","+","NADH"]
["RIBOSE-1-DEHYDROGENASE-NADP%2b-RXN","1.1.1.115",null,null,"D-ribose","+","NADP","+","WATER","<=>","NADPH","+","CPD-373","+",2,"PROTON"]
["D-ARABINOSE-1-DEHYDROGENASE-RXN","1.1.1.116",null,null,"D-arabinose","+","NAD","<=>","NADH","+","CPD-356","+","PROTON"]
["RXN-8776","1.1.1.117","(\"araDH\")","(\"D-arabinose 1-dehydrogenase\")","D-arabinose","+","NADP","-->","CPD-356","+","NADPH","+","PROTON"]
["1.1.1.117-RXN","1.1.1.117",null,null,"D-arabinose","+","NAD(P)+","<=>","NAD(P)H","+","CPD-356","+","PROTON"]
["GLUCOSE-1-DEHYDROGENASE-NAD%2b-RXN","1.1.1.118",null,"(\"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\")","GLC","+","NAD","<=>","GLC-D-LACTONE","+","NADH","+","PROTON"]
["GLUCOSE-1-DEHYDROGENASE-NADP%2b-RXN","1.1.1.119",null,"(\"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\")","GLC","+","NADP","<=>","GLC-D-LACTONE","+","NADPH","+","PROTON"]
["L-ARABINITOL-4-DEHYDROGENASE-RXN","1.1.1.12","(\"ladA\" \"lad1\")","(\"D-galactitol dehydrogenase / L-arabinitol 4-dehydrogenase\" \"L-arabitol dehydrogenase\")","L-ARABITOL","+","NAD","<->","L-XYLULOSE","+","NADH","+","PROTON"]
["GALACTOSE-1-DEHYDROGENASE-NADP%2b-RXN","1.1.1.120",null,null,"NADP","+","GALACTOSE","<=>","NADPH","+","D-GALACTONO-1-4-LACTONE","+","PROTON"]
["ALDOSE-1-DEHYDROGENASE-RXN","1.1.1.121",null,null,"a D-aldose","+","NAD","<=>","a D-aldonolactone","+","NADH","+","PROTON"]
["D-THREO-ALDOSE-1-DEHYDROGENASE-RXN","1.1.1.122",null,null,"a D-<i>threo</i>-aldose","+","NAD","<=>","a D-<i>threo</i>-aldono-1,5-lactone","+","NADH","+","PROTON"]
["SORBOSE-5-DEHYDROGENASE-NADP%2b-RXN","1.1.1.123",null,null,"CPD-9569","+","NADP","<=>","CPD-382","+","NADPH","+","PROTON"]
["FRUCTOSE-5-DEHYDROGENASE-NADP%2b-RXN","1.1.1.124",null,null,"D-fructose","+","NADP","<=>","NADPH","+","CPD-382","+","PROTON"]
["KDUD-RXN","1.1.1.125",null,null,"DE-O-GLUCONATE","+","NAD","<=>","DE-O-K-GLUCONATE","+","NADH","+","PROTON"]
["1.1.1.126-RXN","1.1.1.126",null,null,"2-DEHYDRO-3-DEOXY-D-GLUCONATE","+","NADP","<=>","4S5S-45-DIHYDROXY-26-DIOXOHEXANOATE","+","NADPH","+","PROTON"]
["1.1.1.127-RXN","1.1.1.127","(\"kduD\")","(\"2-dehydro-3-deoxy-D-gluconate 5-dehydrogenase\")","2-DEHYDRO-3-DEOXY-D-GLUCONATE","+","NAD","<->","CPD-343","+","NADH","+","PROTON"]
["L-IDONATE-2-DEHYDROGENASE-RXN","1.1.1.128",null,"(\"L-idonate 5-dehydrogenase\")","NADP","+","L-IDONATE","<=>","5-DEHYDROGLUCONATE","+","NADPH","+","PROTON"]
["L-THREONATE-3-DEHYDROGENASE-RXN","1.1.1.129",null,null,"NAD","+","L-THREONATE","<=>","NADH","+","CPD-363","+","PROTON"]
["1.1.1.13-RXN","1.1.1.13",null,null,"L-ARABITOL","+","NAD","<=>","L-RIBULOSE","+","NADH","+","PROTON"]
["RXN0-703","1.1.1.130","(\"yiaK\")","(\"2,3-diketo-L-gulonate reductase\")","3-KETO-L-GULONATE","+","NAD","<--","2,3-dioxo-L-gulonate","+","NADH","+","PROTON"]
["3-DEHYDRO-L-GULONATE-2-DEHYDROGENASE-RXN","1.1.1.130",null,null,"3-KETO-L-GULONATE","+","NAD(P)+","<=>","2,3-dioxo-L-gulonate","+","NAD(P)H","+","PROTON"]
["MANNURONATE-REDUCTASE-RXN","1.1.1.131",null,null,"NAD(P)+","+","D-MANNONATE","<=>","NAD(P)H","+","CPD-364","+","PROTON"]
["GDP-MANNOSE-6-DEHYDROGENASE-RXN","1.1.1.132","(\"algD\")","(\"GDP-mannose 6-dehydrogenase\" \"GDP-mannose dehydrogenase\")","GDP-MANNOSE","+",2,"NAD","+","WATER","-->","CPD-1828","+",2,"NADH","+",3,"PROTON"]
["DTDPDEHYRHAMREDUCT-RXN","1.1.1.133","(\"rfbD\")","(\"dTDP-4-dehydrorhamnose reductase\")","NADP","+","DTDP-RHAMNOSE","<->","NADPH","+","dTDP-4-dehydro-6-deoxy-&beta;-L-mannose","+","PROTON"]
["1.1.1.134-RXN","1.1.1.134",null,null,"NADP","+","CPD-344","<=>","NADPH","+","dTDP-4-dehydro-6-deoxy-&beta;-L-mannose","+","PROTON"]
["GDP-6-DEOXY-D-TALOSE-4-DEHYDROGENASE-RXN","1.1.1.135","(\"tld\")","(\"GDP-4-keto-6-deoxy-D-mannose reductase\")","NAD(P)+","+","CPD-354","<--","NAD(P)H","+","GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE","+","PROTON"]
["1.1.1.136-RXN","1.1.1.136",null,null,2,"NAD","+","UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","+","WATER","<=>",2,"NADH","+","UDP-N-ACETYL-2-AMINO-D-GLUCURONATE","+",3,"PROTON"]
["RIBITOL-5-PHOSPHATE-2-DEHYDROGENASE-RXN","1.1.1.137",null,null,"NAD(P)+","+","CPD-372","<=>","NAD(P)H","+","RIBULOSE-5P","+","PROTON"]
["MANNITOL-2-DEHYDROGENASE-NADP%2b-RXN","1.1.1.138",null,null,"NADP","+","MANNITOL","<=>","D-fructose","+","NADPH","+","PROTON"]
["RXN-7644","1.1.1.14","(\"NAD-SDH\")","(\"L-iditol 2-dehydrogenase\" \"D-sorbitol dehydrogenase\" \"D-sorbitol dehydrogenase\")","SORBITOL","+","NAD","<->","D-fructose","+","NADH","+","PROTON"]
["L-IDITOL-2-DEHYDROGENASE-RXN","1.1.1.14",null,"(\"D-sorbitol dehydrogenase\" \"L-iditol 2-dehydrogenase\")","CPD-369","+","NAD","<=>","CPD-9569","+","NADH","+","PROTON"]
["SORB6PDEHYDROG-RXN","1.1.1.140","(\"sorD\" \"srlD\" \"srlD\")","(\"sorbitol-6-phosphate dehydrogenase\" \"sorbitol-6-phosphate dehydrogenase\" \"sorbitol-6-phosphate 2-dehydrogenase\")","D-SORBITOL-6-P","+","NAD","<->","FRUCTOSE-6P","+","NADH","+","PROTON"]
["1.1.1.141-RXN","1.1.1.141",null,null,"prostaglandin E<sub>2</sub>","+","NAD","<=>","NADH","+","HYDROXY-915-DIOXOPROSTA-13-ENOATE","+","PROTON"]
["D-PINITOL-DEHYDROGENASE-RXN","1.1.1.142",null,"(\"D-pinitol dehydrogenase\")","2D-5-<i>O</i>-methyl-2,3,5/4,6-pentahydroxycyclohexanone","+","NADPH","+","PROTON","<->","CPD-8046","+","NADP"]
["SEQUOYITOL-DEHYDROGENASE-RXN","1.1.1.143",null,"(\"sequoyitol dehydrogenase\")","2D-5-<i>O</i>-methyl-2,3,5/4,6-pentahydroxycyclohexanone","+","NADH","+","PROTON","<->","5-O-METHYL-MYO-INOSITOL","+","NAD"]
["PERILLYL-ALCOHOL-DEHYDROGENASE-RXN","1.1.1.144",null,"(\"perillyl alcohol dehydrogenase\")","perillyl alcohol","+","NAD","-->","CPD-1084","+","NADH","+","PROTON"]
["RXN-12693","1.1.1.145","(\"hsd\")","(\"3 &beta;-hydroxysteroid dehydrogenase\")","CHOLESTEROL","+","NAD","-->","cholest-5-en-3-one","+","NADH","+","PROTON"]
["RXN66-342","1.1.1.145","(\"HSD3B2\" \"HSD3B1\" \"hsd\")","(\"3 &beta;-hydroxysteroid dehydrogenase\" \"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 1\" \"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 2\")","dehydroepiandrosterone","+","NAD","-->","5-androstene-3,17-dione","+","NADH","+","PROTON"]
["RXN66-353","1.1.1.145","(\"HSD3B2\" \"HSD3B1\" \"hsd\")","(\"3 &beta;-hydroxysteroid dehydrogenase\" \"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 1\" \"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 2\")","PREGNENOLONE","+","NAD","<=>","pregn-5-ene-3,20-dione","+","NADH","+","PROTON"]
["RXN66-350","1.1.1.145","(\"HSD3B2\" \"HSD3B1\")","(\"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 1\" \"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 2\")","17-&alpha;-hydroxypregnenolone","+","NAD","<=>","NADH","+","pregn-5-ene-3,20-dione-17-ol","+","PROTON"]
["1.1.1.145-RXN","1.1.1.145","(\"HSD3B2\" \"HSD3B1\")","(\"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 1\" \"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 2\")","a 3&beta;-hydroxy-&delta;<sup>5</sup>-steroid","+","NAD","<=>","a 3-oxo-&delta;<sup>5</sup>-steroid","+","NADH","+","PROTON"]
["RXN-710","1.1.1.145",null,"(\"3&beta;-hydroxysteroid dehydrogenase\")","CPD-708","-->","CPD-698","+",2,"PROTON"]
["RXN-12789","1.1.1.145",null,"(\"sitosterol dehydrogenase\")","CPD-4143","+","NAD","-->","3-oxo-24-ethyl-cholest-5-ene","+","NADH","+","PROTON"]
["RXN-12747","1.1.1.145",null,null,"5-hydroxy-3-[(3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>S</i>)-7a-methyl-1,5-dioxo-octahydro-1<i>H</i>-inden-4-yl]propanoyl-CoA","+","NADP","<--","3-[(3a<i>S</i>,4<i>S</i>,7a<i>S</i>)-7a-methyl-1,5-dioxo-octahydro-1<i>H</i>-inden-4-yl]propanoyl-CoA","+","NADPH","+","PROTON"]
["11-BETA-HYDROXYSTEROID-DEHYDROGENASE-RXN","1.1.1.146",null,null,"NADP","+","an 11-&beta;-hydroxysteroid","<=>","NADPH","+","an 11-oxosteroid","+","PROTON"]
["1.1.1.147-RXN","1.1.1.147",null,null,"NAD(P)+","+","16-ALPHA-HYDROXYSTEROID","<=>","NAD(P)H","+","16-OXOSTEROID","+","PROTON"]
["ESTRADIOL-17-ALPHA-DEHYDROGENASE-RXN","1.1.1.148",null,null,"NAD(P)+","+","CPD-351","<=>","NAD(P)H","+","ESTRONE","+","PROTON"]
["1.1.1.149-RXN","1.1.1.149",null,null,"NAD(P)+","+","17-ALPHA20-ALPHA-DIHYDROXYPREGN-4-EN-3-","<=>","NAD(P)H","+","17-ALPHA-HYDROXYPROGESTERONE","+","PROTON"]
["D-IDITOL-2-DEHYDROGENASE-RXN","1.1.1.15",null,"(\"D-iditol 2-dehydrogenase\")","CPD-357","+","NAD","<=>","CPD-9570","+","NADH","+","PROTON"]
["RXN-11827","1.1.1.15",null,"(\"D-iditol 2-dehydrogenase\")","D-altritol","+","NAD","<=>","PSICOSE","+","NADH","+","PROTON"]
["RXN-11825","1.1.1.15",null,"(\"D-iditol 2-dehydrogenase\")","D-xylitol","+","NAD","<=>","L-XYLULOSE","+","NADH","+","PROTON"]
["RXN-11826","1.1.1.15",null,"(\"D-iditol 2-dehydrogenase\")","L-sorbitol","+","NAD","<=>","L-fructose","+","NADH","+","PROTON"]
["1.1.1.150-RXN","1.1.1.150",null,null,"NAD","+","PREGNAN-21-OL","<=>","NADH","+","PREGNAN-21-AL","+","PROTON"]
["1.1.1.151-RXN","1.1.1.151",null,null,"NADP","+","PREGNAN-21-OL","<=>","NADPH","+","PREGNAN-21-AL","+","PROTON"]
["1.1.1.152-RXN","1.1.1.152",null,null,"3-ALPHA-HYDROXY-5-BETA-ANDROSTAN-17-ONE","+","NAD","<=>","5-BETA-ANDROSTANE-317-DIONE","+","NADH","+","PROTON"]
["RXN-8853","1.1.1.153","(\"CT0609\" \"SPR\")","(\"sepiapterin reductase\" \"sepiapterin reductase\")",2,"NADP","+","TETRA-H-BIOPTERIN","<--",2,"NADPH","+","6-PYRUVOYL-5678-TETRAHYDROPTERIN","+",2,"PROTON"]
["SEPIAPTERIN-REDUCTASE-RXN","1.1.1.153","(\"CT0609\" \"SPR\")","(\"sepiapterin reductase\" \"sepiapterin reductase\")","NADP","+","BIOPTERIN","<=>","NADPH","+","CPD-374","+",2,"PROTON"]
["R165-RXN","1.1.1.154","(\"allD\")","(\"ureidoglycolate dehydrogenase\" \"ureidoglycolate dehydrogenase\")","NAD(P)+","+","CPD-1091","-->","NAD(P)H","+","CPD-389","+","PROTON"]
["GLYCEROL-2-DEHYDROGENASE-NADP%2b-RXN","1.1.1.156",null,null,"NADP","+","GLYCEROL","<=>","dihydroxyacetone","+","NADPH","+","PROTON"]
["3-HYDROXYBUTYRYL-COA-DEHYDROGENASE-RXN","1.1.1.157","(\"hbd\")","(\"3-hydroxybutyryl-CoA dehydrogenase\")","S-3-HYDROXYBUTANOYL-COA","+","NADP","<--","ACETOACETYL-COA","+","NADPH","+","PROTON"]
["UDPNACETYLMURAMATEDEHYDROG-RXN","1.1.1.158","(\"murB\" \"murB\" \"murB\")","(\"UDP-<i>N</i>-acetylenolpyruvoylglucosamine reductase\" \"UDP-N-acetylenolpyruvylglucosamine reductase\" \"UDP-N-acetylenolpyruvoylglucosamine reductase\")","NADP","+","UDP-N-ACETYLMURAMATE","<--","NADPH","+","UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE","+","PROTON"]
["7-ALPHA-HYDROXYSTEROID-DEH-RXN","1.1.1.159","(\"hdhA\" \"hdhA\")","(\"7-&alpha;-hydroxysteroid dehydrogenase\" \"7&alpha;-hydroxysteroid dehydrogenase\")","CHOLATE","+","NAD","<->","NADH","+","3&alpha;,12&alpha;-dihydroxy-7-oxo-5&beta;-cholanate","+","PROTON"]
["GALACTITOL-2-DEHYDROGENASE-RXN","1.1.1.16",null,null,"GALACTITOL","+","NAD","<=>","TAGATOSE","+","NADH","+","PROTON"]
["DIHYDROBUNOLOL-DEHYDROGENASE-RXN","1.1.1.160",null,null,"5-TERT-BUTYLAMINOL-2-HYDROXYPRO-1234-TET","+","NADP","<=>","5-TERT-BUTYLAMINOL-2-HYDROXYPRO-34-DIHYD","+","NADPH","+","PROTON"]
["CHOLESTANETETRAOL-26-DEHYDROGENASE-RXN","1.1.1.161","(\"Cyp27a1\" \"Fdxr\")","(\"sterol 27-hydroxylase\")","5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL","+","NAD","-->","3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX","+","NADH","+","PROTON"]
["RXN-9843","1.1.1.161","(\"Cyp27a1\" \"Fdxr\")","(\"sterol 27-hydroxylase\")","CPD-10586","+","NAD","-->","CPD-10587","+","NADH","+","PROTON"]
["ERYTHRULOSE-REDUCTASE-RXN","1.1.1.162",null,null,"D-threitol","+","NADP","<=>","D-ERYTHRULOSE","+","NADPH","+","PROTON"]
["CYCLOPENTANOL-DEHYDROGENASE-RXN","1.1.1.163","(\"cpnA\")","(\"cyclopentanol dehydrogenase\")","NAD","+","CYCLOPENTANOL","<=>","NADH","+","CYCLOPENTANONE","+","PROTON"]
["HEXADECANOL-DEHYDROGENASE-RXN","1.1.1.164",null,null,"NAD","+","CPD-348","<=>","NADH","+","PALMITALDEHYDE","+","PROTON"]
["2-ALKYN-1-OL-DEHYDROGENASE-RXN","1.1.1.165",null,null,"NAD","+","2-BUTYNE-14-DIOL","<=>","NADH","+","4-HYDROXY-2-BUTYNAL","+","PROTON"]
["1.1.1.166-RXN","1.1.1.166",null,null,"NAD","+","CPD-1944","<=>","NADH","+","CPD-1945","+","PROTON"]
["HYDROXYMALONATE-DEHYDROGENASE-RXN","1.1.1.167",null,null,"HYDROXYMALONATE","+","NAD","<=>","NADH","+","OXOMALONATE","+","PROTON"]
["1.1.1.168-RXN","1.1.1.168",null,"(\"oxopantoyl lactone reductase\")","PANTOYL-LACTONE","+","NADP","<--","2-DEHYDROPANTOYL-LACTONE","+","NADPH","+","PROTON"]
["2-DEHYDROPANTOATE-REDUCT-RXN","1.1.1.169","(\"panE\")","(\"2-dehydropantoate 2-reductase\")","(R)-pantoate","+","NADP","<--","2-DEHYDROPANTOATE","+","NADPH","+","PROTON"]
["MANNPDEHYDROG-RXN","1.1.1.17","(\"mtlD\" \"mtlD\" \"mtlD\")","(\"mannitol-1-phosphate 5-dehydrogenase\" \"mannitol-1-phosphate 5-dehydrogenase\" \"mannitol-1-phosphate 5-dehydrogenase\")","MANNITOL-1P","+","NAD","<->","FRUCTOSE-6P","+","NADH","+","PROTON"]
["RXN66-313","1.1.1.170","(\"3&beta;-HSD/D1\" \"3&beta;-HSD/D2\" \"ERG26\" \"NSDHL\")","(\"NAD(P)-dependent steroid dehydrogenase\" \"C-3 sterol dehydrogenase\" \"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\" \"3&beta;-hydroxysteroid dehydrogenase/C4-decarboxylase\")","CPD-4577","+","NAD(P)+","-->","CPD-4578","+","NAD(P)H","+","CARBON-DIOXIDE"]
["RXN66-318","1.1.1.170","(\"ERG26\" \"NSDHL\")","(\"NAD(P)-dependent steroid dehydrogenase\" \"C-3 sterol dehydrogenase\")","CPD-4702","+","NAD(P)+","-->","CPD-4581","+","NAD(P)H","+","CARBON-DIOXIDE"]
["1.1.1.170-RXN","1.1.1.170","(\"NSDHL\")","(\"NAD(P)-dependent steroid dehydrogenase\")","CPD-5846","+","NAD(P)+","<=>","NAD(P)H","+","CARBON-DIOXIDE","+","4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON"]
["RXN66-18","1.1.1.170","(\"NSDHL\")","(\"NAD(P)-dependent steroid dehydrogenase\")","CPD-8613","+","NAD(P)+","-->","CPD-8614","+","NAD(P)H","+","CARBON-DIOXIDE"]
["RXN66-23","1.1.1.170","(\"NSDHL\")","(\"NAD(P)-dependent steroid dehydrogenase\")","CPD-8619","+","NAD(P)+","-->","CPD-8620","+","CARBON-DIOXIDE","+","NAD(P)H"]
["2-OXOADIPATE-REDUCTASE-RXN","1.1.1.172",null,null,"NAD","+","CPD-333","<=>","NADH","+","2K-ADIPATE","+","PROTON"]
["L-RHAMNOSE-1-DEHYDROGENASE-RXN","1.1.1.173","(\"LRA1\" \"lra1\" \"lra1\")","(\"NAD(P)+-dependent L-rhamnose 1-dehydrogenase\" \"NAD(P)+-dependent L-rhamnose 1-dehydrogenase\" \"NAD+-dependent L-rhamnose 1-dehydrogenase\" \"NAD+-dependent L-rhamnose 1-dehydrogenase\")","L-RHAMNOFURANOSE","+","NAD","<->","L-RHAMNONO-14-LACTONE","+","NADH","+","PROTON"]
["CYCLOHEXANE-12-DIOL-DEHYDROGENASE-RXN","1.1.1.174",null,null,"NAD","+","TRANS-CYCLOHEXANE-12-DIOL","<=>","NADH","+","2-HYDROXYCYCLOHEXAN-1-ONE","+","PROTON"]
["D-XYLOSE-1-DEHYDROGENASE-RXN","1.1.1.175","(\"xylB\")","(\"D-xylose dehydrogenase\")","NAD","+","&alpha;-D-xylopyranose","<=>","NADH","+","CPD-360","+","PROTON"]
["1.1.1.176-RXN","1.1.1.176",null,"(\"12&alpha;-hydroxysteroid dehydrogenase\")","CHOLATE","+","NADP","<->","NADPH","+","CPD-345","+","PROTON"]
["1.1.1.177-RXN","1.1.1.177",null,null,"NADP","+","GLYCEROL-3P","<=>","NADPH","+","GAP","+","PROTON"]
["1.1.1.178-RXN","1.1.1.178","(\"fadB2x\" \"HADH2\")","(\"3-hydroxy-2-methylbutyryl-CoA dehydrogenase\" \"3-hydroxy-2-methylbutyryl-CoA dehydrogenase\")","NAD","+","2-METHYL-3-HYDROXY-BUTYRYL-COA","<->","NADH","+","2-METHYL-ACETO-ACETYL-COA","+","PROTON"]
["D-XYLOSE-1-DEHYDROGENASE-NADP%2b-RXN","1.1.1.179",null,null,"NADP","+","&alpha;-D-xylopyranose","<=>","NADPH","+","CPD-360","+","PROTON"]
["MYO-INOSITOL-2-DEHYDROGENASE-RXN","1.1.1.18",null,"(\"<i>myo</i>-inositol 2-dehydrogenase\")","MYO-INOSITOL","+","NAD","-->","CPD-365","+","NADH","+","PROTON"]
["1.1.1.181-RXN","1.1.1.181","(\"Hsd3b7\")","(\"3&beta;-hydroxy-&Delta;<sup>5</sup>-C<sub>27</sub> steroid oxidoreductase\")","CPD-266","+","NAD","-->","CPD-1087","+","NADH","+","PROTON"]
["GERANIOL-DEHYDROGENASE-RXN","1.1.1.183","(\"GEDH1\" \"GEDH\")","(\"geraniol dehydrogenase\" \"geraniol dehydrogenase\" \"NADP-dependent dehydrogenase\")","GERANIOL","+","NADP","-->","GERANIAL","+","NADPH","+","PROTON"]
["CARBONYL-REDUCTASE-NADPH-RXN","1.1.1.184",null,null,"NADP","+","an alcohol","<=>","NADPH","+","a ketone"]
["L-GLYCOL-DEHYDROGENASE-RXN","1.1.1.185",null,null,"NAD(P)+","+","A-L-GLYCOL","<=>","NAD(P)H","+","A-2-HYDROXYCARBONYL-COMPOUND","+","PROTON"]
["DTDP-GALACTOSE-6-DEHYDROGENASE-RXN","1.1.1.186",null,null,2,"NADP","+","DTDP-D-GALACTOSE","+","WATER","<=>",2,"NADPH","+","CPD-361","+",3,"PROTON"]
["GDP-4-DEHYDRO-D-RHAMNOSE-REDUCTASE-RXN","1.1.1.187","(\"rmd\" \"rmd\")","(\"GDP-4-dehydro-<small>D</small>-rhamnose reductase\" \"GDP-4-keto-6-deoxy-D-mannose reductase\")","NAD(P)+","+","CPD-353","<--","NAD(P)H","+","GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE","+","PROTON"]
["1.1.1.188-RXN","1.1.1.188",null,null,"prostaglandin F<sub>2&alpha;</sub>","+","NADP","<=>","NADPH","+","prostaglandin D<sub>2</sub>","+","PROTON"]
["PROSTAGLANDIN-E2-9-REDUCTASE-RXN","1.1.1.189",null,null,"prostaglandin F<sub>2&alpha;</sub>","+","NADP","<=>","NADPH","+","prostaglandin E<sub>2</sub>","+","PROTON"]
["GLUCURONATE-REDUCTASE-RXN","1.1.1.19","(\"Akr1a4\")","(\"aldo-keto reductase family 1, member A4 (aldehyde reductase)\")","L-GULONATE","+","NADP","<--","GLUCURONATE","+","NADPH","+","PROTON"]
["1.1.1.190-RXN","1.1.1.190","(\"ADH1\" \"ADH2\" \"ADH3\" \"ADH4\" \"ADH5\" \"SFA1\")","(\"alcohol dehydrogenase / S-hydroxymethyl-glutathione dehydrogenase\" \"alcohol dehydrogenase V\" \"alcohol dehydrogenase IV\" \"alcohol dehydrogenase III\" \"alcohol dehydrogenase II\" \"alcohol dehydrogenase I\")","CPD-341","+","NAD","<--","NADH","+","INDOLE_ACETALDEHYDE","+","PROTON"]
["1.1.1.191-RXN","1.1.1.191",null,null,"CPD-341","+","NADP","<=>","NADPH","+","INDOLE_ACETALDEHYDE","+","PROTON"]
["LONG-CHAIN-ALCOHOL-DEHYDROGENASE-RXN","1.1.1.192",null,null,2,"NAD","+","a long-chain alcohol","+","WATER","<=>",2,"NADH","+","a long chain carboxylate","+",3,"PROTON"]
["RIBOFLAVINSYNREDUC-RXN","1.1.1.193","(\"ribD\")","(\"fused diaminohydroxyphosphoribosylaminopyrimidine deaminase / 5-amino-6-(5-phosphoribosylamino)uracil reductase\")","5-amino-6-(5-phospho-D-ribitylamino)uracil","+","NADP","<--","CPD-1086","+","NADPH","+","PROTON"]
["RXN-2602","1.1.1.194",null,"(\"cinnamyl alcohol dehydrogenase\")","CONIFERYL-ALCOHOL","+","NADP","<--","CONIFERYL-ALDEHYDE","+","NADPH","+","PROTON"]
["RXN-1102","1.1.1.195","(\"AtCAD4\" \"AtCAD5\")","(\"cinnamyl alcohol dehydrogenase\" \"cinnamyl alcohol dehydrogenase\")","COUMARALDEHYDE","+","NADPH","+","PROTON","-->","4-coumaryl alcohol","+","NADP"]
["RXN-11654","1.1.1.195","(\"AtCAD5\" \"AtCAD4\")","(\"cinnamyl alcohol dehydrogenase\" \"cinnamyl alcohol dehydrogenase\")","CONIFERYL-ALCOHOL","+","NADP","<--","CONIFERYL-ALDEHYDE","+","NADPH","+","PROTON"]
["RXN-1125","1.1.1.195","(\"AtCAD5\")","(\"cinnamyl alcohol dehydrogenase\")","SINAPALDEHYDE","+","NADPH","+","PROTON","-->","SINAPYL-ALCOHOL","+","NADP"]
["CINNAMYL-ALCOHOL-DEHYDROGENASE-RXN","1.1.1.195",null,null,"CINNAMYL-ALC","+","NADP","<=>","CINNAMALDEHYDE","+","NADPH","+","PROTON"]
["1.1.1.196-RXN","1.1.1.196",null,null,"NADP","+","prostaglandin D<sub>2</sub>","<=>","NADPH","+","5Z13E-9-ALPHA-HYDROXY-1115-DIOXOPROS","+","PROTON"]
["1.1.1.197-RXN","1.1.1.197",null,null,"NADP","+","ALPROSTADIL","<=>","NADPH","+","13E-11-ALPHA-HYDROXY-915-DIOXOPROST-1","+","PROTON"]
["%2b-BORNEOL-DEHYDROGENASE-RXN","1.1.1.198",null,null,"NAD","+","CPD-1903","<=>","CPD-862","+","NADH","+","PROTON"]
["1.1.1.199-RXN","1.1.1.199",null,null,"CPD-7411","+","NADH","+",2,"PROTON","<=>","CPD-7412","+","NAD"]
["RXN-10717","1.1.1.2","(\"AKR1A1\")","(\"aldehyde reductase\")","INDOLE_ACETALDEHYDE","+","NADPH","+","PROTON","-->","CPD-341","+","NADP"]
["ALCOHOL-DEHYDROGENASE-NADPORNOP%2b-RXN","1.1.1.2","(\"yqhD\")","(\"NADP-dependent dehydrogenase\")","an alcohol","+","NADP","<=>","an aldehyde","+","NADPH","+","PROTON"]
["RXN-12484","1.1.1.2",null,"(\"NADP-dependent dehydrogenase\")","ETOH","+","NADP","<=>","ACETALD","+","NADPH","+","PROTON"]
["GLUCURONOLACTONE-REDUCTASE-RXN","1.1.1.20",null,null,"L-GULONO-1-4-LACTONE","+","NADP","<=>","D-GLUCURONOLACTONE","+","NADPH","+","PROTON"]
["ALDOSE-6-PHOSPHATE-REDUCTASE-NADPH-RXN","1.1.1.200","(\"A6PR\")","(\"sorbitol-6-phosphate dehydrogenase\")","D-SORBITOL-6-P","+","NADP","<->","GLC-6-P","+","NADPH","+","PROTON"]
["RXN-11470","1.1.1.201",null,"(\"7&beta;-hydroxysteroid dehydrogenase\")","3&alpha;,12&alpha;-dihydroxy-7-oxo-5&beta;-cholanate","+","NADPH","+","PROTON","<->","7-epicholate","+","NADP"]
["1.1.1.201-RXN","1.1.1.201",null,null,"a 7-&beta;-hydroxysteroid","+","NADP","<=>","a 7-oxosteroid","+","NADPH","+","PROTON"]
["13-PROPANEDIOL-DEHYDROGENASE-RXN","1.1.1.202","(\"dhaT\" \"dhaT\" \"dhaT\" \"dhaT\")","(\"1,3-propanediol dehydrogenase\" \"1,3-propanediol dehydrogenase\" \"1,3-propanediol dehydrogenase\" \"1,3-propanediol dehydrogenase\" \"1,3-propanediol dehydrogenase\" \"1,3-propanediol dehydrogenase\")","NAD","+","CPD-347","<->","NADH","+","HYDROXYPROPANAL","+","PROTON"]
["URONATE-DEHYDROGENASE-RXN","1.1.1.203","(\"udh\" \"udh\")","(\"uronate dehydrogenase\" \"uronate dehydrogenase\")","D-GALACTURONATE","+","NAD","+","WATER","-->","NADH","+","D-GALACTARATE","+",2,"PROTON"]
["IMP-DEHYDROG-RXN","1.1.1.205","(\"IMPDH\" \"IMPDH1\" \"IMPDH2\" \"guaB\")","(\"IMP dehydrogenase\" \"inosine-5'-monophosphate dehydrogenase 2\" \"inosine-5'-monophosphate dehydrogenase 1\" \"IMP dehydrogenase\" \"inosine-5'-monophosphate dehydrogenase\" \"IMP dehydrogenase\")","IMP","+","NAD","+","WATER","<->","XMP","+","NADH","+","PROTON"]
["TROPINE-DEHYDROGENASE-RXN","1.1.1.206","(\"TR-I\")","(\"tropinone reductase\" \"tropinone reductase (TR-I)\")","NADP","+","TROPINE","<->","NADPH","+","TROPINONE","+","PROTON"]
[{"$error":"#NAME?"},"1.1.1.207","(\"MNR\" \"MMR\" \"SDR1\")","(\"aldehyde reductase (cytosolic)\" \"menthol dehydrogenase\" \"neomenthol dehydrogenase\")","NADP","+","(-)-menthol","<--","CPD-1909","+","NADPH","+","PROTON"]
["%2b-NEOMENTHOL-DEHYDROGENASE-RXN","1.1.1.208","(\"MNR\" \"MMR\" \"SDR1\")","(\"aldehyde reductase (cytosolic)\" \"menthol dehydrogenase\" \"neomenthol dehydrogenase\")","NADP","+","CPD-1905","<--","NADPH","+","CPD-1909","+","PROTON"]
["1.1.1.209-RXN","1.1.1.209",null,null,"ANDROSTERONE","+","NAD(P)+","<=>","CPD-342","+","NAD(P)H","+","PROTON"]
["RXN-8772","1.1.1.21","(\"larA\" \"xyl1\")","(\"aldose reductase\" \"L-arabinose reductase\")","L-ARABITOL","+","NADP","<->","L-arabinose","+","NADPH","+","PROTON"]
["RXN-12078","1.1.1.21","(\"xyl1\" \"AKR4C9\")","(\"aldo-keto reductase family 4 member C9\" \"aldose reductase\")","GALACTITOL","+","NADP","<->","GALACTOSE","+","NADPH","+","PROTON"]
["ALDEHYDE-REDUCTASE-RXN","1.1.1.21",null,null,"an alditol","+","NAD(P)+","<=>","an aldose","+","NAD(P)H","+","PROTON"]
["1.1.1.210-RXN","1.1.1.210","(\"AKR4C8\" \"AKR4C9\" \"HSD3B1\")","(\"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 1\" \"aldo-keto reductase family 4 member C9\" \"aldo-keto reductase family 4 member C8\")","ALPHA-ANDROSTAN-3BETA17BETA-DIOL","+","NADP","<=>","5-&alpha;-dihydrotestosterone","+","NADPH","+","PROTON"]
["1.1.1.211-RXN","1.1.1.211",null,null,"a (3<i>S</i>)-3-hydroxyacyl-CoA","+","NAD","<=>","a 3-oxoacyl-CoA","+","NADH","+","PROTON"]
["1.1.1.212-RXN","1.1.1.212",null,null,"a (3<i>R</i>)-3-hydroxyacyl-[acp]","+","NAD","<=>","a 3-oxoacyl-[acp]","+","NADH","+","PROTON"]
["RXN-12264","1.1.1.213","(\"AKR1C2\" \"DHRS9\" \"RDH16\")","(\"retinol dehydrogenase 16\" \"retinol dehydrogenase 9\" \"3&alpha; hydroxysteroid dehydrogenase III\")","5-&alpha;-androstan-3&alpha;,17&beta;-diol","+","NAD(P)+","<=>","5-&alpha;-dihydrotestosterone","+","NAD(P)H","+","PROTON"]
["1.1.1.213-RXN","1.1.1.213","(\"AKR1C2\")","(\"3&alpha; hydroxysteroid dehydrogenase III\")","ANDROSTERONE","+","NAD(P)+","<=>","CPD-342","+","NAD(P)H","+","PROTON"]
["RXN-9796","1.1.1.213","(\"Akr1c9\")","(\"3&alpha;-hydroxysteroid dehydrogenase (A-specific)\")","CPD-10503","+","NAD(P)H","+","PROTON","-->","5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP","+","NAD(P)+"]
["RXN-9841","1.1.1.213","(\"Akr1c9\")","(\"3&alpha;-hydroxysteroid dehydrogenase (A-specific)\")","CPD-10548","+","NAD(P)H","+","PROTON","-->","CPD-7238","+","NAD(P)+"]
["DEHYDROPANTLACRED-RXN","1.1.1.214",null,"(\"2-dehydropantoyl-lactone reductase (B-specific)\")","PANTOYL-LACTONE","+","NADP","<->","2-DEHYDROPANTOYL-LACTONE","+","NADPH","+","PROTON"]
["1.1.1.215-RXN","1.1.1.215","(\"ghrB\")","(\"glyoxylate reductase / glyoxylate reductase B / 2-ketoaldonate reductase\")","NADP","+","GLUCONATE","<->","2-keto-D-gluconate","+","NADPH","+","PROTON"]
["FARNESOL-DEHYDROGENASE-RXN","1.1.1.216","(\"SDR-1\")","(\"NADP+-dependent farnesol dehydrogenase 1\" \"farnesol dehydrogenase\" \"NADP-dependent dehydrogenase\")","NADP","+","(<i>2E,6E</i>)-farnesol","<->","NADPH","+","(2<i>E</i>,6<i>E</i>)-farnesal","+","PROTON"]
["1.1.1.217-RXN","1.1.1.217",null,null,"NADP","+","BENZYL-2R3S-2-METHYL-3-HYDROXYBUTANOA","<=>","NADPH","+","BENZYL-2-METHYL-3-OXOBUTANOATE","+","PROTON"]
["MORPHINE-6-DEHYDROGENASE-RXN","1.1.1.218","(\"COR1.1\")","(\"codeinone reductase\")","NAD(P)+","+","MORPHINE","<->","NAD(P)H","+","MORPHINONE","+","PROTON"]
["RXN-600","1.1.1.219","(\"TT3\")","(\"dihydroflavonol 4-reductase\" \"dihydroflavonol 4-reductase\")","CPD-474","+","NADPH","+",2,"PROTON","-->","CPD-590","+","NADP"]
["DIHYDROKAEMPFEROL-4-REDUCTASE-RXN","1.1.1.219","(\"TT3\")","(\"dihydroflavonol 4-reductase\" \"dihydroflavonol 4-reductase\")","DIHYDROKAEMPFEROL-CMPD","+","NADPH","+",2,"PROTON","-->","LEUCOPELARGONIDIN-CMPD","+","NADP"]
["RXN-7784","1.1.1.219",null,"(\"dihydroflavonol 4-reductase\")","CPD-7087","+","NADPH","+",2,"PROTON","-->","CPD-7088","+","NADP"]
["UGD-RXN","1.1.1.22","(\"ADH2\" \"Ugdh\" \"ugd\")","(\"UDP-glucose 6-dehydrogenase\" \"UDP-glucose dehydrogenase\" \"UDP-glucose dehydrogenase\" \"alcohol dehydrogenase / UDP-glucose dehydrogenase\" \"UDP-glucose dehydrogenase\")","UDP-GLUCOSE","+",2,"NAD","+","WATER","-->","UDP-GLUCURONATE","+",2,"NADH","+",3,"PROTON"]
["1.1.1.220-RXN","1.1.1.220",null,"(\"6-pyruvoyltetrahydropterin 2'-reductase\")","NADP","+","6-LACTOYL-5678-TETRAHYDROPTERIN","<--","NADPH","+","6-PYRUVOYL-5678-TETRAHYDROPTERIN","+","PROTON"]
["VOMIFOLIOL-4-DEHYDROGENASE-RXN","1.1.1.221",null,null,"(6<i>S</i>,9<i>R</i>)-vomifoliol","+","NAD","<=>","(6<i>R</i>)-dehydrovomifoliol","+","NADH","+","PROTON"]
["1.1.1.222-RXN","1.1.1.222",null,null,"CPD-2222","+","NAD(P)+","<=>","P-HYDROXY-PHENYLPYRUVATE","+","NAD(P)H","+","PROTON"]
["ISOPIPERITENOL-DEHYDROGENASE-RXN","1.1.1.223","(\"ISPD\")","(\"(-)-carveol dehydrogenase / (-)-isopiperitenol dehydrogenase\")","NAD","+","CPD-263","-->","NADH","+","CPD-1090","+","PROTON"]
["MANNOSE-6-PHOSPHATE-6-REDUCTASE-RXN","1.1.1.224","(\"M6PR\")","(\"mannose 6-phosphate reductase\")","NADP","+","MANNITOL-1P","<--","NADPH","+","D-mannose 6-phosphate","+","PROTON"]
["CHLORDECONE-REDUCTASE-RXN","1.1.1.225",null,null,"NADP","+","CHLORDECONE-ALCOHOL","<=>","CHLORDECONE","+","NADPH","+","PROTON"]
["1.1.1.226-RXN","1.1.1.226",null,null,"4-HYDROXYCYCLOHEXANECARBOXYLATE","+","NAD","<=>","4-OXOCYCLOHEXANECARBOXYLATE","+","NADH","+","PROTON"]
[{"$error":"#NAME?"},"1.1.1.227",null,null,"NAD","+","CPD-1908","<=>","NADH","+","(-)-camphor","+","PROTON"]
["%2b-SABINOL-DEHYDROGENASE-RXN","1.1.1.228",null,null,"NAD","+","(+)-cis-sabinol","<=>","NADH","+","(+)-sabinone","+","PROTON"]
["1.1.1.229-RXN","1.1.1.229",null,null,"NADP","+","DIETHYL-2R3R-2-METHYL-3-HYDROXYSUCCIN","<=>","NADPH","+","DIETHYL-2-METHYL-3-OXOSUCCINATE","+","PROTON"]
["HISTALDEHYD-RXN","1.1.1.23","(\"hisD\" \"HDH\" \"hisD\")","(\"histidinal dehydrogenase / histidinol dehydrogenase\" \"histidinal dehydrogenase / histidinol dehydrogenase\" \"histidinol dehydrogenase\")","HISTIDINAL","+","NAD","+","WATER","-->","HIS","+","NADH","+",2,"PROTON"]
["HISTOLDEHYD-RXN","1.1.1.23","(\"hisD\" \"HDH\" \"hisD\")","(\"histidinal dehydrogenase / histidinol dehydrogenase\" \"histidinal dehydrogenase / histidinol dehydrogenase\" \"histidinol dehydrogenase\")","HISTIDINOL","+","NAD","-->","HISTIDINAL","+","NADH","+","PROTON"]
["RXN-8001","1.1.1.23",null,null,"HISTIDINOL","+",2,"NAD","+","WATER","<=>","HIS","+",2,"NADH","+",3,"PROTON"]
["1.1.1.230-RXN","1.1.1.230",null,"(\"3&alpha;-hydroxyglycyrrhetinate dehydrogenase\")","3-ALPHA-HYDROXYGLYCYRRHETINATE","+","NADP","<=>","3-OXOGLYCYRRHETINATE","+","NADPH","+","PROTON"]
["1.1.1.231-RXN","1.1.1.231",null,null,"NADP","+","prostaglandin I<sub>2</sub>","<=>","NADPH","+","5Z13E-69-ALPHA-EPOXY-11-ALPHA-HYDROXPROS","+","PROTON"]
["1.1.1.232-RXN","1.1.1.232",null,null,"NAD(P)+","+","CPD-1913","<=>","NAD(P)H","+","15-OXO-5811-CIS-13-TRANS-ICOSATETRAENO","+","PROTON"]
["N-ACYLMANNOSAMINE-1-DEHYDROGENASE-RXN","1.1.1.233",null,null,"an <i>N</i>-acyl-D-mannosamine","+","NAD","+","PROTON","<=>","an <i>N</i>-acyl-D-mannosaminolactone","+","NADH"]
["FLAVANONE-4-REDUCTASE-RXN","1.1.1.234",null,null,"NADP","+","CPD-2042","<=>","NADPH","+","CPD-2043","+","PROTON"]
["8-OXOCOFORMYCIN-REDUCTASE-RXN","1.1.1.235",null,null,"NADP","+","COFORMYCIN","<=>","NADPH","+","8-OXOCOFORMYCIN","+",2,"PROTON"]
["TROPINONE-REDUCTASE-RXN","1.1.1.236","(\"DURTROPR II\" \"trII\" \"sTRII\")","(\"tropinone reductase\" \"tropinone reductase\" \"tropinone reductase\" \"tropinone reductase (TR-II)\" \"tropinone reductase (TR-II)\")","NADP","+","PSEUDOTROPINE","<--","NADPH","+","TROPINONE","+","PROTON"]
["RXN-7632","1.1.1.237","(\"HPPR\")","(\"hydroxyphenylpyruvate reductase\")","34-DIHYDROXYPHENYLPYRUVATE","+","NADPH","+","PROTON","-->","CPD-6982","+","NADP"]
["HYDROXYPHENYLPYRUVATE-REDUCTASE-RXN","1.1.1.237","(\"HPPR\")","(\"hydroxyphenylpyruvate reductase\")","4-HYDROXYPHENYLLACTATE","+","NAD","<--","P-HYDROXY-PHENYLPYRUVATE","+","NADH","+","PROTON"]
["12-BETA-HYDROXYSTEROID-DEHYDROGENASE-RXN","1.1.1.238",null,"(\"12&beta;-hydroxysteroid dehydrogenase\")","NADP","+","12-epicholate","<->","NADPH","+","CPD-345","+","PROTON"]
["1.1.1.239-RXN","1.1.1.239",null,"(\"3&beta;-hydroxysteroid dehydrogenase\")","TESTOSTERONE","+","NAD","<=>","androst-4-en-3,17-dione","+","NADH","+","PROTON"]
["QUINATE-5-DEHYDROGENASE-RXN","1.1.1.24","(\"qsuD\" \"qutB\")","(\"quinate dehydrogenase\" \"quinate/shikimate dehydrogenase\" \"shikimate dehydrogenase / quinate dehydrogenase\")","QUINATE","+","NAD","-->","DEHYDROQUINATE","+","NADH","+","PROTON"]
["N-ACETYLHEXOSAMINE-1-DEHYDROGENASE-RXN","1.1.1.240",null,"(\"<i>N</i>-acetylhexosamine 1-dehydrogenase\")","<i>N</i>-acetyl-&alpha;-D-glucosamine","+","NAD","+","WATER","<=>","CPD-370","+","NADH","+",2,"PROTON"]
["6-ENDO-HYDROXYCINEOLE-DEHYDROGENASE-RXN","1.1.1.241",null,"(\"6-<i>endo</i>-hydroxycineole dehydrogenase\")","NAD","+","CPD-791","-->","NADH","+","CPD-790","+","PROTON"]
["CARVEOL-DEHYDROGENASE-RXN","1.1.1.243","(\"ISPD\")","(\"(-)-carveol dehydrogenase / (-)-isopiperitenol dehydrogenase\")","CPD-10051","+","NADP","-->","CPD-1089","+","NADPH","+","PROTON"]
["METHANOL-DEHYDROGENASE-RXN","1.1.1.244","(\"mdh\")","(\"NAD-dependent methanol dehydrogenase\")","METOH","+","NAD","-->","FORMALDEHYDE","+","NADH","+","PROTON"]
["CYCLOHEXANOL-DEHYDROGENASE-RXN","1.1.1.245","(\"chnA\")","(\"cyclohexanol dehydrogenase\")","NAD","+","CYCLOHEXANOL","-->","NADH","+","CYCLOHEXANONE","+","PROTON"]
["RXN-3601","1.1.1.246","(\"pVR1\")","(\"pterocarpan synthase\" \"vestitone reductase\")","VESTITONE","+","NADPH","+","PROTON","-->","CPD-3441","+","NADP"]
["RXN-4504","1.1.1.246",null,"(\"pterocarpan synthase\")","2-HYDROXY-23-DIHYDRODAIDZEIN","+","NADPH","+","PROTON","-->","CPD-4402","+","NADP","+","WATER"]
["RXN-3768","1.1.1.246",null,"(\"pterocarpan synthase\")","CPD-3630","+","NADPH","+","PROTON","-->","CPD-3631","+","NADP","+","WATER"]
["PTEROCARPIN-SYNTHASE-RXN","1.1.1.246",null,null,"CPD-3402","+","NADP","+","WATER","<=>","NADPH","+","VESTITONE","+","PROTON"]
["1.1.1.247-RXN","1.1.1.247","(\"COR1.1\")","(\"codeinone reductase\")","NADP","+","CODEINE","<->","NADPH","+","CODEINONE","+","PROTON"]
["1.1.1.248-RXN","1.1.1.248","(\"SALR\")","(\"salutaridine oxidoreductase\")","NADP","+","SALUTARIDINOL","<->","NADPH","+","SALUTARIDINE","+","PROTON"]
["SHIKIMATE-5-DEHYDROGENASE-RXN","1.1.1.25","(\"aroD\" \"ARO1\" \"AT3G06350\" \"aroE\")","(\"shikimate dehydrogenase\" \"shikimate dehydrogenase\" \"pentafunctional AROM polypeptide\" \"shikimate 5-dehydrogenase\" \"shikimate dehydrogenase / quinate dehydrogenase\")","SHIKIMATE","+","NADP","<->","3-DEHYDRO-SHIKIMATE","+","NADPH","+","PROTON"]
["1.1.1.250-RXN","1.1.1.250",null,null,"NAD","+","CPD-355","<=>","NADH","+","D-RIBULOSE","+","PROTON"]
["1.1.1.251-RXN","1.1.1.251",null,null,"NAD","+","GALACTITOL-1-PHOSPHATE","<=>","NADH","+","L-TAGATOSE-6-PHOSPHATE","+","PROTON"]
["1.1.1.252-RXN","1.1.1.252",null,null,"NADP","+","CPD-56","<=>","NADPH","+","TETRAHYD-CPD","+","PROTON"]
["1.1.1.254-RXN","1.1.1.254",null,"(\"D-carnitine dehydrogenase\")","D-CARNITINE","+","NAD","<->","3-DE-H-CARNITINE","+","NADH","+","PROTON"]
["1.1.1.255-RXN","1.1.1.255","(\"MTD\")","(\"mannitol dehydrogenase\")","NAD","+","MANNITOL","<->","MANNOSE","+","NADH","+","PROTON"]
["9-FLUORENOL-DEHYDROGENASE-RXN","1.1.1.256",null,"(\"9-fluorenol dehydrogenase\")",2,"NAD(P)+","+","9FLUORENOL","-->",2,"NAD(P)H","+","9FLUORENONE"]
["SOLDEHYD-RXN","1.1.1.257","(\"tsaC\")","(\"4-carboxybenzyl alcohol dehydrogenase / 4-sulfobenzyl alcohol dehydrogenase\")","4-SULFOBENZYL-ALCOHOL","+","NAD","<->","4-SULFOBENZALDEHYDE","+","NADH","+","PROTON"]
["6-HYDROXYHEXANOATE-OXIDATION-RXN","1.1.1.258","(\"chnD\")","(\"6-hydroxyhexanoate dehydrogenase\")","CPD-102","+","NAD","-->","6-OXO-HEXANOATE","+","NADH","+","PROTON"]
["1.1.1.259-RXN","1.1.1.259",null,null,"3-HYDROXYPIMELYL-COA","+","NAD","-->","NADH","+","3-OXOPIMELOYL-COA","+","PROTON"]
["GLYCOLATE-REDUCTASE-RXN","1.1.1.26",null,null,"GLYCOLLATE","+","NAD","<=>","NADH","+","GLYOX","+","PROTON"]
["1.1.1.260-RXN","1.1.1.260",null,null,"NAD","+","CPD-8169","<=>","6-methyl-5-hepten-2-one","+","NADH","+","PROTON"]
["1.1.1.261-RXN","1.1.1.261","(\"egsA\")","(\"(NAD(P)-dependent glycerol-1-phosphate dehydrogenase\")","NAD(P)+","+","SN-GLYCEROL-1-PHOSPHATE","<--","NAD(P)H","+","DIHYDROXY-ACETONE-PHOSPHATE","+","PROTON"]
["1.1.1.262-RXN","1.1.1.262","(\"pdxA\")","(\"4-hydroxy-L-threonine phosphate dehydrogenase, NAD-dependent\")","4-PHOSPHONOOXY-THREONINE","+","NAD","-->","NADH","+","2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE","+",2,"PROTON"]
["1.1.1.263-RXN","1.1.1.263",null,null,"NADP","+","15-ANHYDRO-D-GLUCITOL","<=>","NADPH","+","15-ANHYDRO-D-FRUCTOSE","+","PROTON"]
["RXN-12107","1.1.1.264","(\"DQ124868\")","(\"L-idonate 5-dehydrogenase\" \"L-idonate 5-dehydrogenase\")","NAD","+","L-IDONATE","<->","NADH","+","5-DEHYDROGLUCONATE","+","PROTON"]
["1.1.1.264-RXN","1.1.1.264","(\"idnD\")","(\"L-idonate 5-dehydrogenase\")","NAD(P)+","+","L-IDONATE","<->","NAD(P)H","+","5-DEHYDROGLUCONATE","+","PROTON"]
["1.1.1.265-RXN","1.1.1.265",null,null,"CPD-7032","+","NAD(P)+","<=>","CPD-7031","+","NAD(P)H","+","PROTON"]
["1.1.1.266-RXN","1.1.1.266",null,null,"DTDP-D-FUCOSE","+","NADP","<=>","dTDP-4-dehydro-6-deoxy-&alpha;-D-glucose","+","NADPH","+","PROTON"]
["DXPREDISOM-RXN","1.1.1.267","(\"DXR\" \"DRL\" \"MEPS\" \"dxr\")","(\"1-deoxy-D-xylulose 5-phosphate reductoisomerase\" \"1-deoxy-D-xylulose 5-phosphate reductoisomerase\" \"1-deoxy-D-ribulose 5-phosphate reductoisomerase\" \"1-deoxy-D-xylulose 5-phosphate reductoisomerase\")","2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE","+","NADP","<->","DEOXYXYLULOSE-5P","+","NADPH","+","PROTON"]
["1.1.1.268-RXN","1.1.1.268","(\"xecD\")","(\"2-(R)-hydroxypropyl-CoM dehydrogenase\")","NAD","+","2-R-HYDROXYPROPYL-COM","-->","2-OXOPROPYL-COM","+","NADH","+","PROTON"]
["1.1.1.269-RXN","1.1.1.269","(\"xecE\")","(\"2-(S)-hydroxypropyl-CoM dehydrogenase\")","NAD","+","2-S-HYDROXYPROPYL-COM","-->","2-OXOPROPYL-COM","+","NADH","+","PROTON"]
["L-LACTATE-DEHYDROGENASE-RXN","1.1.1.27","(\"ldh\" \"ldh\" \"ldh\" \"Ldha\" \"ldh2\" \"ldh\")","(\"L-lactate dehydrogenase\" \"L-lactate dehydrogenase\" \"lactate dehydrogenase / imidazole-lactate dehydrogenase\" \"L-lactate dehydrogenase\" \"L-lactate dehydrogenase\" \"L-lactate dehydrogenase\" \"L-lactate dehydrogenase\")","L-LACTATE","+","NAD","<->","PYRUVATE","+","NADH","+","PROTON"]
["RXN3O-4110","1.1.1.270","(\"ERG27\" \"HSD17B7\")","(\"3-keto-steroid reductase\" \"3-keto sterol reductase\")","CPD-4578","+","a reduced electron acceptor","-->","4&alpha;-methyl-zymosterol","+","an oxidized electron acceptor"]
["RXN66-319","1.1.1.270","(\"ERG27\" \"HSD17B7\")","(\"3-keto-steroid reductase\" \"3-keto sterol reductase\")","CPD-4581","+","NADPH","+","PROTON","-->","ZYMOSTEROL","+","NADP"]
["1.1.1.270-RXN","1.1.1.270","(\"HSD17B7\")","(\"3-keto-steroid reductase\")","4-ALPHA-METHYL-5-ALPHA","+","NADP","<=>","4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON","+","NADPH","+","PROTON"]
["RXN66-314","1.1.1.270","(\"HSD17B7\")","(\"3-keto-steroid reductase\")","CPD-4578","+","NADPH","+","PROTON","-->","4&alpha;-methyl-zymosterol","+","NADP"]
["RXN66-19","1.1.1.270","(\"HSD17B7\")","(\"3-keto-steroid reductase\")","CPD-8614","+","NADPH","+","PROTON","-->","CPD-4184","+","NADP"]
["RXN66-24","1.1.1.270","(\"HSD17B7\")","(\"3-keto-steroid reductase\")","CPD-8620","+","NADPH","+","PROTON","-->","CPD-8621","+","NADP"]
["1.1.1.271-RXN","1.1.1.271","(\"GER1\" \"fcl\")","(\"GDP-fucose synthase\" \"GDP-4-keto-6-deoxymannose-3,5-epimerase-4-reductase\")","NADP","+","GUANOSINE_DIPHOSPHATE_FUCOSE","<--","NADPH","+","GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE","+","PROTON"]
["R230-RXN","1.1.1.272","(\"comC\")","(\"(R)-sulfolactate dehydrogenase\" \"(R)-sulfolactate dehydrogenase\")","CPD-367","+","NAD","<->","CPD-380","+","NADH","+","PROTON"]
["RXN-11690","1.1.1.272","(\"comC\")","(\"<i>R</i>-sulfolactate oxidoreductase\")","CPD-367","+","NADP","<->","CPD-380","+","NADPH","+","PROTON"]
["1.1.1.272-RXN","1.1.1.272",null,null,"CPD-367","+","NAD(P)+","<=>","CPD-380","+","NAD(P)H","+","PROTON"]
["1.1.1.273-RXN","1.1.1.273",null,"(\"vellosimine reductase\")","NADP","+","10-DEOXYSARPAGINE","<--","NADPH","+","VELLOSIMINE","+","PROTON"]
["RXN0-1941","1.1.1.274","(\"dkgA\")","(\"methylglyoxal reductase [multifunctional]\")","ETHYL-2-METHYLACETOACETATE","+","NADPH","+","PROTON","<->","ETHYL-2R-METHYL-3S-HYDROXYBUTANOATE","+","NADP"]
["1.1.1.274-RXN","1.1.1.274","(\"dkgB\" \"dkgA\")","(\"methylglyoxal reductase [multifunctional]\" \"4-nitrobenzaldehyde reductase [multifunctional]\")","NADPH","+","25-DIDEHYDRO-D-GLUCONATE","+","PROTON","<->","2-keto-D-gluconate","+","NADP"]
["RXN-9397","1.1.1.275",null,null,"CPD-260","+","NAD","-->","CPD-10037","+","NADH","+","PROTON"]
["RXN0-2201","1.1.1.276","(\"ydfG\")","(\"3-hydroxy acid dehydrogenase\")","SER","+","NADP","<=>","2-AMINOMALONATE-SEMIALDEHYDE","+","NADPH","+",2,"PROTON"]
["1.1.1.277-RXN","1.1.1.277",null,null,"CPD-5961","+","NADP","<=>","CPD-5962","+","NADPH","+","PROTON"]
["1.1.1.278-RXN","1.1.1.278","(\"DHRS9\")","(\"retinol dehydrogenase 9\" \"NADPH:3&alpha;-hydroxysteroid 5&alpha;-oxidoreductase\")","allopregnanolone","+","NADP","<--","5-&alpha;-pregnane-3,20-dione","+","NADPH","+","PROTON"]
["1.2.1.55-RXN","1.1.1.279",null,null,"NADP","+","ETHYL-R-3-HYDROXYHEXANOATE","<=>","NADPH","+","ETHYL-3-OXOHEXANOATE","+","PROTON"]
["DLACTDEHYDROGNAD-RXN","1.1.1.28","(\"ldhD\" \"D-ldh\" \"vanH\" \"ldhA\")","(\"D-lactate dehydrogenase - fermentative\" \"D-lactate dehydrogenase\" \"D-lactate dehydrogenase\" \"D-lactate dehydrogenase\" \"D-lactate dehydrogenase\")","D-LACTATE","+","NAD","<->","PYRUVATE","+","NADH","+","PROTON"]
["1.2.1.56-RXN","1.1.1.280",null,null,"NADP","+","ETHYL-S-3-HYDROXYHEXANOATE","<=>","NADPH","+","ETHYL-3-OXOHEXANOATE","+","PROTON"]
["1.1.1.281-RXN","1.1.1.281",null,null,"CPD-353","+","NAD(P)+","<=>","GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE","+","NAD(P)H","+","PROTON"]
["RXN-7967","1.1.1.282","(\"ydiB\")","(\"shikimate dehydrogenase / quinate dehydrogenase\")","QUINATE","+","NAD(P)+","<=>","DEHYDROQUINATE","+","NAD(P)H","+","PROTON"]
["RXN-7968","1.1.1.282","(\"ydiB\")","(\"shikimate dehydrogenase / quinate dehydrogenase\")","SHIKIMATE","+","NAD(P)+","<--","3-DEHYDRO-SHIKIMATE","+","NAD(P)H","+","PROTON"]
["RXN-8636","1.1.1.283","(\"GRE2\")","(\"methylglyoxal reductase (NADPH-dependent)\" \"methylglyoxal reductase (NADPH-dependent)\")","LACTALD","+","NADP","<--","METHYL-GLYOXAL","+","NADPH","+","PROTON"]
["1.1.1.283-RXN","1.1.1.283",null,null,"DL-lactaldehyde","+","NADP","<=>","METHYL-GLYOXAL","+","NADPH","+","PROTON"]
["RXN-2962","1.1.1.284","(\"adhI\" \"flhA\" \"SFA1\" \"frmA\")","(\"formaldehyde dehydrogenase, glutathione-dependent\" \"alcohol dehydrogenase / S-hydroxymethyl-glutathione dehydrogenase\" \"NAD- and glutathione-dependent formaldehyde dehydrogenase\" \"NAD- and glutathione-dependent formaldehyde dehydrogenase\")","S-HYDROXYMETHYLGLUTATHIONE","+","NAD(P)+","<->","CPD-548","+","NAD(P)H","+","PROTON"]
["1.1.1.285-RXN","1.1.1.285","(\"OsDMAS1\" \"hvDMAS1\" \"TaDMAS1\" \"ZmDMAS1\")","(\"deoxymugineic acid synthase\" \"deoxymugineic acid synthase\" \"deoxymugineic acid synthase\" \"deoxymugineic acid synthase\" \"3''-deamino-3''-oxonicotianamine reductase\")","CPD-7227","+","NAD(P)+","<--","CPD-7228","+","NAD(P)H","+","PROTON"]
["RXN-7970","1.1.1.286",null,null,"HOMO-I-CIT","+","NAD","<=>","2K-ADIPATE","+","CARBON-DIOXIDE","+","NADH"]
["RXN-7969","1.1.1.286",null,null,"THREO-DS-ISO-CITRATE","+","NAD","<=>","2-KETOGLUTARATE","+","CARBON-DIOXIDE","+","NADH"]
["RXN-7971","1.1.1.287",null,null,"CPD-355","+","NADP","<=>","D-XYLULOSE","+","NADPH","+","PROTON"]
["RXN-7972","1.1.1.287",null,null,"CPD-355","+","NADP","<=>","D-RIBULOSE","+","NADPH","+","PROTON"]
["1.1.1.288-RXN","1.1.1.288","(\"ABA2\")","(\"xanthoxin dehydrogenase\")","CPD-7279","+","NAD","-->","CPD-692","+","NADH","+","PROTON"]
["1.1.1.289-RXN","1.1.1.289",null,null,"SORBITOL","+","NADP","<--","CPD-9569","+","NADPH","+","PROTON"]
["GLYCERATE-DEHYDROGENASE-RXN","1.1.1.29","(\"AT1G68010\")","(\"hydroxypyruvate reductase\" \"hydroxypyruvate reductase Me\" \"hydroxypyruvate reductase\")","D-glycerate","+","NAD","<--","OH-PYR","+","NADH","+","PROTON"]
["ERYTHRON4PDEHYDROG-RXN","1.1.1.290","(\"pdxB\")","(\"erythronate-4-phosphate dehydrogenase\")","ERYTHRONATE-4P","+","NAD","-->","3OH-4P-OH-ALPHA-KETOBUTYRATE","+","NADH","+","PROTON"]
["1.1.1.291-RXN","1.1.1.291","(\"hgd\")","(\"2-(hydroxymethyl)glutarate dehydrogenase\")","CPD-9438","+","NAD","<--","CPD-9437","+","NADH","+","PROTON"]
["1.1.1.292-RXN","1.1.1.292","(\"afr\")","(\"1,5-anhydro-D-fructose reductase\")","CPD-9446","+","NAD(P)+","<=>","15-ANHYDRO-D-FRUCTOSE","+","NAD(P)H","+","PROTON"]
["RXN-7678","1.1.1.294","(\"NYC1\" \"NOL\")","(\"chlorphyll b reductase\" \"chlorophyll b reductase\" \"chlorophyll(ide) <i>b</i> reductase\")","7<sup>1</sup>-hydroxychlorophyll <i>a</i>","+","NAD(P)+","<--","CHLOROPHYLL-B","+","NAD(P)H","+","PROTON"]
["RXN-9290","1.1.1.295","(\"OsMAS\")","(\"momilactone-A synthase\")","CPD-9905","+","NAD(P)+","<=>","CPD-7092","+","NAD(P)H","+","PROTON"]
["RXN-9429","1.1.1.296",null,"(\"NAD+-dependent dihydrocarveol dehydrogenase\")","CPD-10026","+","NAD","-->","CPD-10041","+","NADH","+","PROTON"]
["RXN-9424","1.1.1.296",null,"(\"NAD+-dependent dihydrocarveol dehydrogenase\")","CPD-10027","+","NAD","-->","(+)-dihydrocarvone","+","NADH","+","PROTON"]
["RXN-9433","1.1.1.296",null,"(\"NAD+-dependent dihydrocarveol dehydrogenase\")","CPD-10029","+","NAD","-->","(+)-isodihydrocarvone","+","NADH","+","PROTON"]
["RXN-9392","1.1.1.296",null,"(\"NAD+-dependent dihydrocarveol dehydrogenase\")","CPD-10030","+","NAD","-->","(+)-dihydrocarvone","+","NADH","+","PROTON"]
["RXN-9434","1.1.1.296",null,"(\"NAD+-dependent dihydrocarveol dehydrogenase\")","CPD-10031","+","NAD","-->","(+)-isodihydrocarvone","+","NADH","+","PROTON"]
["RXN-9426","1.1.1.296",null,"(\"NAD+-dependent dihydrocarveol dehydrogenase\")","CPD-10032","+","NAD","-->","(-)-isodihydrocarvone","+","NADH","+","PROTON"]
["RXN-9425","1.1.1.296",null,"(\"NAD+-dependent dihydrocarveol dehydrogenase\")","CPD-10033","+","NAD","-->","(-)-isodihydrocarvone","+","NADH","+","PROTON"]
["RXN-9430","1.1.1.296",null,"(\"NAD+-dependent dihydrocarveol dehydrogenase\")","CPD-10034","+","NAD","-->","CPD-10041","+","NADH","+","PROTON"]
["RXN-9389","1.1.1.296",null,null,"a dihydrocarveol","+","NAD","<=>","a dihydrocarvone","+","NADH","+","PROTON"]
["RXN-9948","1.1.1.297",null,null,"CPD-10055","+","NAD","<=>","CPD-10058","+","NADH","+","PROTON"]
["RXN-9949","1.1.1.297",null,null,"CPD-8222","+","NAD","<=>","CPD-10057","+","NADH","+","PROTON"]
["RXN-8974","1.1.1.298","(\"Msed_1993\" \"ydfG\" \"rutE\")","(\"predicted malonic semialdehyde reductase\" \"3-hydroxy acid dehydrogenase\" \"NADP-dependent malonate semialdehyde reductase\" \"malonyl CoA reductase\")","3-HYDROXY-PROPIONATE","+","NADP","<--","MALONATE-S-ALD","+","NADPH","+","PROTON"]
["RXN-10813","1.1.1.299","(\"mdh\")","(\"NAD(P)-dependent malate dehydrogenase\")","MAL","+","NAD(P)+","<--","OXALACETIC_ACID","+","NAD(P)H","+","PROTON"]
["HOMOSERDEHYDROG-RXN","1.1.1.3","(\"metL\" \"thrA\")","(\"aspartate kinase / homoserine dehydrogenase\" \"aspartate kinase / homoserine dehydrogenase\")","HOMO-SER","+","NAD(P)+","<--","L-ASPARTATE-SEMIALDEHYDE","+","NAD(P)H","+","PROTON"]
["3-HYDROXYBUTYRATE-DEHYDROGENASE-RXN","1.1.1.30","(\"BDH2\" \"BDH1\")","(\"mitochondrial D-&beta;-hydroxybutyrate dehydrogenase\" \"3-hydroxybutyrate dehydrogenase type 2\")","NAD","+","CPD-335","<->","NADH","+","3-KETOBUTYRATE","+","PROTON"]
["RXN-10841","1.1.1.300","(\"RDH8\" \"RDH10\" \"DHRS3\" \"RDH11\" \"DHRS9\" \"RDH12\")","(\"Retinol dehydrogenase 12\" \"retinol dehydrogenase 9\" \"retinol dehydrogenase 11\" \"retinol dehydrogenase 3\" \"retinol dehydrogenase 10\" \"retinol dehydrogenase 8\")","<i>all-trans</i>-retinol","+","NADP","<--","<i>all-trans</i>-retinal","+","NADPH","+","PROTON"]
["RXN-11106","1.1.1.301","(\"APDH\")","(\"D-arabitol-phosphate dehydrogenase\")","CPD-12079","+","NAD","<=>","XYLULOSE-5-PHOSPHATE","+","NADH","+","PROTON"]
["RXN-10057","1.1.1.302","(\"arfC\" \"RIB7\")","(\"2,5-diamino-6-(ribosylamino)-4-(3H)-pyrimidinone 5'-phosphate reductase\" \"pyrimidine nucleotide reductase\")","CPD-10809","+","NAD(P)+","<--","2,5-diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one","+","NAD(P)H","+","PROTON"]
["RXN-11036","1.1.1.303","(\"BDH1\")","(\"2,3-butanediol dehydrogenase\" \"diacetyl reductase / (S)-acetoin reductase [(S,S)-2,3-butanediol forming]\")","CPD-10353","+","NAD","<--","DIACETYL","+","NADH","+","PROTON"]
["RXN-11032","1.1.1.304","(\"budC\" \"budC\")","(\"diacetyl (acetoin) reductase\" \"L-glycol dehydrogenase\" \"[(S)-acetoin forming]-diacetyl reductase [multifunctional]\" \"diacetyl reductase / (S)-acetoin reductase [(S,S)-2,3-butanediol forming]\")","CPD-255","+","NAD","<--","DIACETYL","+","NADH","+","PROTON"]
["RXN0-1861","1.1.1.305","(\"arnA\")","(\"UDP-L-Ara4N formyltransferase / UDP-GlcA C-4\\\"-decarboxylase\")","UDP-GLUCURONATE","+","NAD","-->","5-BETA-L-THREO-PENTAPYRANOSYL-4-ULOSE-","+","CARBON-DIOXIDE","+","NADH"]
["1.2.1.66-RXN","1.1.1.306","(\"mscR\")","(\"mycothiol-dependent formaldehyde dehydrogenase\")","S-HYDROXYMETHYLMYCOTHIOL","+","NAD","-->","CPD1G-121","+","NADH","+","PROTON"]
["RXN-11315","1.1.1.307","(\"XYL1\")","(\"NAD(P)H-dependent D-xylose reductase\")","D-xylitol","+","NAD(P)+","<=>","D-xylose","+","NAD(P)H","+","PROTON"]
["RXN-8773","1.1.1.307","(\"xyrA\" \"xyl1\")","(\"aldose reductase\" \"D-xylose reductase\" \"NAD(P)H-dependent D-xylose reductase\")","D-xylitol","+","NADP","<->","D-xylose","+","NADPH","+","PROTON"]
["RXN-11727","1.1.1.308","(\"hpsN\")","(\"sulfopropanediol 3-dehydrogenase\")","(<i>R</i>)-2,3-dihydroxypropane-1-sulfonate","+",2,"NAD","+","WATER","-->","CPD-367","+",2,"NADH","+",3,"PROTON"]
["RXN-9009","1.1.1.309","(\"fomC\" \"phpC\" \"dhpG\")","(\"phophonoacetaldehyde reductase\" \"phophonoacetaldehyde reductase\" \"phosphonoacetaldehyde reductase\")","CPD-9466","+","NAD","<->","CPD-551","+","NADH","+","PROTON"]
["3-HYDROXYISOBUTYRATE-DEHYDROGENASE-RXN","1.1.1.31","(\"mmsB\")","(\"3-hydroxyisobutyrate dehydrogenase\")","CPD-12175","+","NAD","-->","NADH","+","CH3-MALONATE-S-ALD","+","PROTON"]
["RXN-11689","1.1.1.310","(\"slcC\")","(\"<i>S</i>-sulfolactate dehydrogenase\")","CPD-11799","+","NAD","<->","CPD-380","+","NADH","+","PROTON"]
["RXN-1302","1.1.1.311","(\"ped\")","(\"(S)-1-phenylethanol dehydrogenase\")","(<i>S</i>)-1-phenylethanol","+","NAD","<->","PHENYL","+","NADH","+","PROTON"]
["1.2.1.45-RXN","1.1.1.312","(\"proD\" \"ligC\")","(\"2-hydroxy-4-carboxymuconate-6-semialdehyde dehydrogenase\" \"4-carboxy-2-hydroxymuconate-6-semialdehyde dehydrogenase\")","2-hydroxy-4-carboxymuconate semialdehyde hemiacetal","+","NADP","-->","CPD-184","+","NADPH","+","PROTON"]
["RXN-12148","1.1.1.313","(\"isfD\" \"isfD\")","(\"sulfoacetaldehyde reductase\" \"sulfoacetaldehyde reductase\")","CPD-3745","+","NADP","<--","SULFOACETALDEHYDE","+","NADPH","+","PROTON"]
["RXN-8969","1.1.1.314","(\"GAO1\" \"GAO1\" \"GAO1\")","(\"germacrene A alcohol dehydrogenase/hydroxylase\" \"germacrene A alcohol dehydrogenase/hydroxylase\" \"germacrene A alcohol dehydrogenase/hydroxylase\" \"sesquiterpene dehydrogenase\")","CPD-9411","+","NADP","-->","CPD-9412","+","NADPH","+","PROTON"]
["RXN-8970","1.1.1.314","(\"GAO1\" \"GAO1\" \"GAO1\")","(\"germacrene A alcohol dehydrogenase/hydroxylase\" \"germacrene A alcohol dehydrogenase/hydroxylase\" \"germacrene A alcohol dehydrogenase/hydroxylase\" \"sesquiterpene dehydrogenase\")","CPD-9412","+","NADP","+","WATER","-->","germacra-1(10),4,11(13)-trien-12-oate","+","NADPH","+",2,"PROTON"]
["RXN-12449","1.1.1.314","(\"GAO1\" \"GAO1\" \"GAO1\")","(\"germacrene A alcohol dehydrogenase/hydroxylase\" \"germacrene A alcohol dehydrogenase/hydroxylase\" \"germacrene A alcohol dehydrogenase/hydroxylase\")","CPD-9411","+",2,"NADP","+","WATER","<=>","germacra-1(10),4,11(13)-trien-12-oate","+",2,"NADPH","+",3,"PROTON"]
["RXN-12551","1.1.1.315","(\"RDH5\" \"RDH10\")","(\"retinol dehydrogenase 10\" \"11-<i>cis</i> retinol dehydrogenase\")","an 11-<i>cis</i>-retinol-[retinal-binding protein]","+","NAD","-->","an 11-<i>cis</i>-retinal-[retinal-binding protein]","+","NADH","+","PROTON"]
["RXN-1884","1.1.1.316","(\"AT4G33670\")","(\"L-galactose dehydrogenase\" \"L-galactose dehydrogenase\")","&beta;-L-galactose","+","NAD","-->","CPD-330","+","NADH","+","PROTON"]
["RXNMETA-12673","1.1.1.317","(\"PR\")","(\"perakine reductase\")","raucaffrinoline","+","NADP","<--","perakine","+","NADPH","+","PROTON"]
["MEVALDATE-REDUCTASE-RXN","1.1.1.32",null,null,"NAD","+","MEVALONATE","<=>","NADH","+","MEVALDATE","+","PROTON"]
["MEVALDATE-REDUCTASE-NADPH-RXN","1.1.1.33",null,null,"NADP","+","MEVALONATE","<=>","NADPH","+","MEVALDATE","+","PROTON"]
["1.1.1.34-RXN","1.1.1.34","(\"HMG1\" \"HMG2\" \"HMG1\" \"HMGCR\" \"hmgA\")","(\"3-hydroxy-3-methylglutaryl-coenzyme A reductase\" \"3-hydroxy-3-methylglutaryl-coenzyme A reductase\" \"3-hydroxy-3-methylglutaryl coenzyme A reductase\" \"HMG-CoA reductase 2\" \"HMG-CoA reductase 1\")",2,"NADP","+","MEVALONATE","+","CO-A","<->",2,"NADPH","+","3-HYDROXY-3-METHYL-GLUTARYL-COA","+",2,"PROTON"]
["RXN-10703","1.1.1.35","(\"AIM1\")","(\"enoyl-CoA hydratase [multifunctional]\")","CPD-11527","+","NAD","-->","CPD-11528","+","NADH","+","PROTON"]
["RXN-10698","1.1.1.35","(\"AIM1\")","(\"enoyl-CoA hydratase [multifunctional]\")","NAD","+","CPD-11519","-->","NADH","+","CPD-11520","+","PROTON"]
["RXN-10702","1.1.1.35","(\"AIM1\")","(\"enoyl-CoA hydratase [multifunctional]\")","NAD","+","CPD-11523","-->","NADH","+","CPD-11524","+","PROTON"]
["RXN-11662","1.1.1.35","(\"hbd\")","(\"(<i>S</i>)-3-hydroxybutyryl-CoA dehydrogenase (NAD+)\" \"(<i>S</i>)-3-hydroxybutyryl-CoA dehydrogenase\" \"multifunctional protein MFP I\" \"multifunctional protein MFP II\" \"multifunctional protein MFP III\" \"MFP a\" \"enoyl-CoA hydratase\" \"fatty acid oxidation complex, &alpha; component\" \"FadJ component of anaerobic fatty acid oxidation complex\")","S-3-HYDROXYBUTANOYL-COA","+","NAD","<->","ACETOACETYL-COA","+","NADH","+","PROTON"]
["RXN-12570","1.1.1.35","(\"hbd\")","(\"(<i>S</i>)-3-hydroxybutyryl-CoA dehydrogenase\" \"multifunctional protein MFP I\" \"multifunctional protein MFP II\" \"multifunctional protein MFP III\" \"MFP a\" \"enoyl-CoA hydratase\" \"fatty acid oxidation complex, &alpha; component\" \"FadJ component of anaerobic fatty acid oxidation complex\")","(<i>S</i>)-3-hydroxyhexanoyl-CoA","+","NAD","<--","3-oxohexanoyl-CoA","+","NADH","+","PROTON"]
["OHACYL-COA-DEHYDROG-RXN","1.1.1.35","(\"MFP-a\" \"AT3G06860\" \"fadB\" \"fadJ\")","(\"FadJ component of anaerobic fatty acid oxidation complex\" \"fatty acid oxidation complex, &alpha; component\" \"enoyl-CoA hydratase\" \"MFP a\" \"multifunctional protein MFP III\" \"multifunctional protein MFP II\" \"multifunctional protein MFP I\")","a (3<i>S</i>)-3-hydroxyacyl-CoA","+","NAD","<->","a 3-oxoacyl-CoA","+","NADH","+","PROTON"]
["RXN0-2044","1.1.1.35","(\"paaH\")","(\"3-hydroxyadipyl-CoA dehydrogenase (NAD+)\")","3-HYDROXYADIPYL-COA","+","NAD","<->","3-KETO-ADIPYL-COA","+","NADH","+","PROTON"]
["RXN-12709","1.1.1.35",null,null,"22-hydroxy-3-oxochol-4-en-24-oyl-CoA","+","NAD","-->","3,22-dioxochol-4-en-24-oyl-CoA","+","NADH","+","PROTON"]
["RXN-12705","1.1.1.35",null,null,"24-hydroxy-3-oxocholest-4-en-26-oyl-CoA","+","NAD","-->","3,24-dioxocholest-4-en-26-oyl-CoA","+","NADH","+","PROTON"]
["RXN-12750","1.1.1.35",null,null,"3-[(3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>S</i>)-5-hydroxy-7a-methyl-1-oxo-octahydro-1<i>H</i>-inden-4-yl]-3-hydroxypropanoyl-CoA","+","NAD","-->","3-[(3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>S</i>)-5-hydroxy-7a-methyl-1-oxo-octahydro-1<i>H</i>-inden-4-yl]-3-oxopropanoyl-CoA","+","NADH","+","PROTON"]
["RXN-11245","1.1.1.35",null,null,"CPD-12199","+","NAD","-->","CPD-12200","+","NADH","+","PROTON"]
["RXN-5901","1.1.1.36","(\"phbB\" \"phaB\" \"phbB\")","(\"hydroxyvaleryl-CoA reductase / acetoacetyl-CoA reductase\" \"(<i>R</i>)-3-hydroxybutyryl-CoA dehydrogenase\" \"3-hydroxybutyryl-CoA dehydrogenase\" \"acetoacetyl-CoA reductase\")","CPD-650","+","NADP","<--","ACETOACETYL-COA","+","NADPH","+","PROTON"]
["RXN-12560","1.1.1.36","(\"phbB\")","(\"hydroxyvaleryl-CoA reductase / acetoacetyl-CoA reductase\")","&beta;-ketovaleryl-CoA","+","NADP","+",3,"PROTON","<=>","(<i>R</i>)-3-hydroxyvaleryl-CoA","+","NADPH"]
["RXN-7698","1.1.1.36",null,null,"a long-chain (3<i>R</i>)-3-hydroxyacyl-CoA","+","NADP","<--","a long-chain 3-oxoacyl-CoA","+","NADPH","+","PROTON"]
["BHBDCLOS-RXN","1.1.1.36",null,null,"CPD-650","+","NAD","<=>","ACETOACETYL-COA","+","NADH","+","PROTON"]
["MAL-DEH-GLYOX-RXN","1.1.1.37","(\"AT2G22780\")","(\"malate dehydrogenase\" \"NAD(P)-dependent malate dehydrogenase\")","MAL","+","NAD","-->","OXALACETIC_ACID","+","NADH","+","PROTON"]
["MALATE-DEH-RXN","1.1.1.37","(\"mdh\" \"mdh\" \"MDH1\" \"MDH1\" \"MDH2\" \"AT5G09660\" \"AT2G22780\" \"AT1G53240\" \"mdh\")","(\"malate dehydrogenase\" \"malate dehydrogenase\" \"malate dehydrogenase\" \"malate dehydrogenase\" \"mitochondrial malate dehydrogenase\" \"malate dehydrogenase\" \"cytosolic malate dehydrogenase\" \"malate dehydrogenase\" \"malate dehydrogenase\" \"malate dehydrogenase\" \"malate dehydrogenase\" \"malate dehydrogenase (NAD-linked)\" \"NAD(P)-dependent malate dehydrogenase\")","MAL","+","NAD","<->","OXALACETIC_ACID","+","NADH","+","PROTON"]
["MALIC-NAD-RXN","1.1.1.38","(\"maeA\")","(\"malate dehydrogenase, NAD-requiring\")","MAL","+","NAD","-->","NADH","+","CARBON-DIOXIDE","+","PYRUVATE"]
["1.1.1.39-RXN","1.1.1.39",null,null,"MAL","+","NAD","<=>","NADH","+","CARBON-DIOXIDE","+","PYRUVATE"]
["RR-BUTANEDIOL-DEHYDROGENASE-RXN","1.1.1.4","(\"BDH1\")","(\"(R-acetoin forming)-(R,R)-2,3-butanediol dehydrogenase\" \"2,3-butanediol dehydrogenase\")","BUTANEDIOL","+","NAD","<->","CPD-10353","+","NADH","+","PROTON"]
["RXN-11034","1.1.1.4","(\"BDH1\")","(\"2,3-butanediol dehydrogenase\")","CPD-12004","+","NAD","<->","CPD-255","+","NADH","+","PROTON"]
["RXN-11035","1.1.1.4","(\"budC\")","(\"diacetyl (acetoin) reductase\" \"[(S)-acetoin forming]-diacetyl reductase [multifunctional]\")","CPD-12004","+","NAD","<->","CPD-10353","+","NADH","+","PROTON"]
["MALIC-NADP-RXN","1.1.1.40","(\"me1\" \"maeB\")","(\"malate dehydrogenase\" \"malate dehydrogenase (oxaloacetate-decarboxylating) (NADP+)\")","MAL","+","NADP","-->","NADPH","+","CARBON-DIOXIDE","+","PYRUVATE"]
["ISOCITRATE-DEHYDROGENASE-NAD%2b-RXN","1.1.1.41","(\"IDH1\" \"IDH2\" \"IDH-V\" \"IDH-II\")","(\"NAD+-dependent isocitrate dehydrogenase\" \"isocitrate dehydrogenase [NAD]\")","THREO-DS-ISO-CITRATE","+","NAD","-->","2-KETOGLUTARATE","+","CARBON-DIOXIDE","+","NADH"]
["ISOCITDEH-RXN","1.1.1.42","(\"icd\" \"icd1\" \"icd\" \"IDH2\" \"IDH1\" \"cICDH\" \"icd\" \"idh\" \"icd\")","(\"isocitrate dehydrogenase\" \"isocitrate dehydrogenase\" \"isocitrate dehydrogenase, NADP\" \"NADP+-dependent isocitrate dehydrogenase\" \"cytosolic NADP(+)-dependent isocitrate dehydrogenase\" \"mitochondrial NADP(+)-dependent isocitrate dehydrogenase\" \"isocitrate dehydrogenase (NADP-dependent)\" \"isocitrate dehydrogenase\" \"isocitrate dehydrogenase\")","THREO-DS-ISO-CITRATE","+","NADP","<->","2-KETOGLUTARATE","+","CARBON-DIOXIDE","+","NADPH"]
["1.1.1.43-RXN","1.1.1.43",null,"(\"2-keto-6-phosphogluconate reductase\")","CPD-2961","+","NAD(P)+","<--","CPD-339","+","NAD(P)H","+","PROTON"]
["6PGLUCONDEHYDROG-RXN","1.1.1.44","(\"gndA\" \"gnd\" \"gnd\")","(\"6-phosphogluconate dehydrogenase (decarboxylating)\" \"6-phosphogluconate dehydrogenase\" \"6-phosphogluconate dehydrogenase (decarboxylating)\")","CPD-2961","+","NAD(P)+","-->","RIBULOSE-5P","+","CARBON-DIOXIDE","+","NAD(P)H"]
["RXN-3341","1.1.1.44","(\"gndA\")","(\"NAD+-dependent 6-phosphogluconate dehydrogenase\" \"6-phosphogluconate dehydrogenase (decarboxylating)\" \"6-phosphogluconate dehydrogenase\" \"6-phosphogluconate dehydrogenase (decarboxylating)\")","CPD-2961","+","NAD","-->","RIBULOSE-5P","+","CARBON-DIOXIDE","+","NADH"]
["RXN-9952","1.1.1.44",null,"(\"6-phosphogluconate dehydrogenase (decarboxylating)\" \"6-phosphogluconate dehydrogenase\" \"6-phosphogluconate dehydrogenase (decarboxylating)\")","CPD-2961","+","NADP","<=>","RIBULOSE-5P","+","CARBON-DIOXIDE","+","NADPH"]
["L-GULONATE-3-DEHYDROGENASE-RXN","1.1.1.45","(\"CRYL1\")","(\"L-gulonate 3-dehydrogenase\")","NAD","+","L-GULONATE","<->","NADH","+","3-KETO-L-GULONATE","+","PROTON"]
["RXN-8774","1.1.1.46","(\"araA\")","(\"L-arabinose 1-dehydrogenase\")","L-arabinose","+","NAD(P)+","-->","CPD-368","+","NAD(P)H","+","PROTON"]
["L-ARABINOSE-1-DEHYDROGENASE-RXN","1.1.1.46",null,null,"L-arabinose","+","NAD","<=>","NADH","+","CPD-368","+","PROTON"]
["GLUCOSE-1-DEHYDROGENASE-RXN","1.1.1.47","(\"gdh\" \"gdhIV\" \"gdh\" \"gdh\" \"Ta0897\" \"gdh\")","(\"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\" \"glucose dehydrogenase\")","GLC","+","NAD(P)+","<->","GLC-D-LACTONE","+","NAD(P)H","+","PROTON"]
["GALACTODEHYDROG-RXN","1.1.1.48","(\"gal\" \"gal\")","(\"D-galactose dehydrogenase\" \"D-galactose dehydrogenase\" \"D-galactose dehydrogenase\" \"galactose dehydrogenase\" \"galactose dehydrogenase\")","NAD","+","GALACTOSE","-->","NADH","+","D-GALACTONO-1-4-LACTONE","+","PROTON"]
["GLU6PDEHYDROG-RXN","1.1.1.49","(\"zwf\" \"zwf\" \"zwf\")","(\"glucose 6-phosphate-1-dehydrogenase\" \"glucose-6-phosphate 1-dehydrogenase\" \"glucose-6-phosphate dehydrogenase\")","GLC-6-P","+","NADP","<->","6-phospho-D-glucono-1,5-lactone","+","NADPH","+","PROTON"]
["1.1.1.50-RXN","1.1.1.50","(\"hsdA\")","(\"3&alpha;-hydroxysteroid dehydrogenase/carbonyl reductase\")","ANDROSTERONE","+","NAD(P)+","-->","CPD-342","+","NAD(P)H","+","PROTON"]
["1.1.1.51-RXN","1.1.1.51","(\"hsd\")","(\"3&beta;-hydroxysteroid dehydrogenase\")","TESTOSTERONE","+","NAD(P)+","-->","androst-4-en-3,17-dione","+","NAD(P)H","+","PROTON"]
["1.1.1.52-RXN","1.1.1.52",null,null,"CPD-7235","+","NAD","<=>","3-OXO-5-BETA-CHOLANATE","+","NADH","+","PROTON"]
["1.1.1.53-RXN","1.1.1.53",null,null,"ANDROSTAN-3-ALPHA17-BETA-DIOL","+","NAD","<=>","17-BETA-HYDROXYANDROSTAN-3-ONE","+","NADH","+","PROTON"]
["ALLYL-ALCOHOL-DEHYDROGENASE-RXN","1.1.1.54","(\"AKR4C9\")","(\"aldo-keto reductase family 4 member C9\")","ALLYL-ALCOHOL","+","NADP","-->","ACROLEIN","+","NADPH","+","PROTON"]
["LACTALDEHYDE-REDUCTASE-NADPH-RXN","1.1.1.55",null,"(\"NADP-dependent dehydrogenase\")","NADP","+","PROPANE-1-2-DIOL","<=>","NADPH","+","LACTALD","+","PROTON"]
["RIBITOL-2-DEHYDROGENASE-RXN","1.1.1.56","(\"rtlA\" \"rbtD\")","(\"ribitol dehydrogenase\" \"ribitol dehydrogenase\" \"ribitol dehydrogenase\")","RIBITOL","+","NAD","-->","D-RIBULOSE","+","NADH","+","PROTON"]
["MANNONOXIDOREDUCT-RXN","1.1.1.57","(\"uxuB\")","(\"D-mannonate oxidoreductase\")","NAD","+","D-MANNONATE","<->","FRUCTURONATE","+","NADH","+","PROTON"]
["ALTRO-OXIDOREDUCT-RXN","1.1.1.58","(\"uxaB\")","(\"altronate oxidoreductase\")","NAD","+","D-ALTRONATE","<->","NADH","+","D-TAGATURONATE","+","PROTON"]
["3-HYDROXYPROPIONATE-DEHYDROGENASE-RXN","1.1.1.59","(\"dddA\")","(\"3-hydroxypropionate dehydrogenase\")","3-HYDROXY-PROPIONATE","+","NAD","-->","MALONATE-S-ALD","+","NADH","+","PROTON"]
["GLYCDEH-RXN","1.1.1.6","(\"dhaD\" \"gldA\")","(\"L-1,2-propanediol dehydrogenase / glycerol dehydrogenase\" \"glycerol dehydrogenase\" \"glycerol dehydrogenase\")","GLYCEROL","+","NAD","<->","dihydroxyacetone","+","NADH","+","PROTON"]
["TSA-REDUCT-RXN","1.1.1.60","(\"garR\")","(\"tartronate semialdehyde reductase\")","D-glycerate","+","NAD(P)+","<--","TARTRONATE-S-ALD","+","NAD(P)H","+","PROTON"]
["RXN0-5289","1.1.1.60","(\"glxR\")","(\"tartronate semialdehyde reductase 2\" \"tartronate semialdehyde reductase\")","D-glycerate","+","NAD","<->","TARTRONATE-S-ALD","+","NADH","+","PROTON"]
["4-HYDROXYBUTYRATE-DEHYDROGENASE-RXN","1.1.1.61","(\"4hbD\" \"abfH\" \"yihU\")","(\"succinate semialdehyde reductase\" \"4-hydroxybutyrate dehydrogenase\" \"4-hydroxybutyrate dehydrogenase\")","4-HYDROXY-BUTYRATE","+","NAD","<--","SUCC-S-ALD","+","NADH","+","PROTON"]
["RXN-12084","1.1.1.62","(\"HSD1\")","(\"11&beta;-, 17&beta;-hydroxysteroid dehydrogenase / 17&beta;-ketosteroid reductase\" \"3-keto-steroid reductase\")","CPD-352","+","NADP","<=>","ESTRONE","+","NADPH","+","PROTON"]
["ESTRADIOL-17-BETA-DEHYDROGENASE-RXN","1.1.1.62","(\"HSD17B7\")","(\"3-keto-steroid reductase\")","CPD-352","+","NAD(P)+","<--","ESTRONE","+","NAD(P)H","+","PROTON"]
["TESTOSTERONE-17-BETA-DEHYDROGENASE-RXN","1.1.1.63",null,"(\"3&beta;-hydroxysteroid dehydrogenase\")","TESTOSTERONE","+","NAD","<=>","androst-4-en-3,17-dione","+","NADH","+","PROTON"]
["1.1.1.64-RXN","1.1.1.64","(\"HSD17B3\")","(\"testosterone 17-beta-dehydrogenase 3\" \"3&beta;-hydroxysteroid dehydrogenase\")","TESTOSTERONE","+","NADP","<--","androst-4-en-3,17-dione","+","NADPH","+","PROTON"]
["PYRIDOXINE-4-DEHYDROGENASE-RXN","1.1.1.65",null,null,"NADP","+","PYRIDOXINE","<=>","NADPH","+","PYRIDOXAL","+","PROTON"]
["OMEGA-HYDROXYDECANOATE-DEHYDROGENASE-RXN","1.1.1.66",null,null,"NAD","+","10-HYDROXYDECANOATE","<=>","NADH","+","10-OXODECANOATE","+","PROTON"]
["MANNITOL-2-DEHYDROGENASE-RXN","1.1.1.67","(\"mtlD\" \"lxr1\")","(\"D-mannitol dehydrogenase\" \"mannitol dehydrogenase\" \"mannitol dehydrogenase / arabitol dehydrogenase\")","NAD","+","MANNITOL","<->","D-fructose","+","NADH","+","PROTON"]
["GLUCONATE-5-DEHYDROGENASE-RXN","1.1.1.69","(\"idnO\")","(\"5-keto-D-gluconate 5-reductase\")","NAD(P)+","+","GLUCONATE","<->","NAD(P)H","+","5-DEHYDROGLUCONATE","+","PROTON"]
["PROPANEDIOL-PHOSPHATE-DEHYDROGENASE-RXN","1.1.1.7",null,null,"12-PROPANEDIOL-1-PHOSPHATE","+","NAD","<=>","HYDROXYACETONE-PHOSPHATE","+","NADH","+","PROTON"]
["ALCOHOL-DEHYDROGENASE-NADP%2b-RXN","1.1.1.71",null,null,"an alcohol","+","NAD(P)+","<=>","an aldehyde","+","NAD(P)H","+","PROTON"]
["RXN-5603","1.1.1.71",null,null,"CPD-341","+","NAD(P)+","<--","INDOLE_ACETALDEHYDE","+","NAD(P)H","+","PROTON"]
["GLYCEROL-DEHYDROGENASE-NADP%2b-RXN","1.1.1.72",null,null,"NADP","+","GLYCEROL","<=>","NADPH","+","GLYCERALD","+","PROTON"]
["OCTANOL-DEHYDROGENASE-RXN","1.1.1.73",null,null,"NAD","+","OCTANOL","<=>","NADH","+","octanal","+","PROTON"]
["AMINOPROPDEHYDROG-RXN","1.1.1.75","(\"gldA\")","(\"L-1,2-propanediol dehydrogenase / glycerol dehydrogenase\")","1-AMINO-PROPAN-2-OL","+","NAD","<--","AMINO-ACETONE","+","NADH","+","PROTON"]
["SS-BUTANEDIOL-DEHYDROGENASE-RXN","1.1.1.76","(\"budC\" \"butA\")","(\"diacetyl (acetoin) reductase\" \"diacetyl reductase / (S)-acetoin reductase [(S,S)-2,3-butanediol forming]\" \"L-glycol dehydrogenase\")","CPD-346","+","NAD","<->","CPD-255","+","NADH","+","PROTON"]
["LACTALDREDUCT-RXN","1.1.1.77","(\"fucO\")","(\"L-1,2-propanediol oxidoreductase\")","LACTALD","+","NADH","+","PROTON","<->","PROPANE-1-2-DIOL","+","NAD"]
["RXN-8641","1.1.1.77",null,null,"CPD-8891","+","NAD","<--","CPD-358","+","NADH","+","PROTON"]
["D-LACTALDEHYDE-DEHYDROGENASE-RXN","1.1.1.78",null,"(\"methylglyoxal reductase\" \"methylglyoxal reductase (NADH-dependent)\")","NAD","+","CPD-358","<->","NADH","+","METHYL-GLYOXAL","+","PROTON"]
["GLYOXYLATE-REDUCTASE-NADP%2b-RXN","1.1.1.79","(\"ghrA\" \"ghrB\")","(\"glyoxylate reductase / glyoxylate reductase B / 2-ketoaldonate reductase\" \"glyoxylate reductase / hydroxypyruvate reductase\")","GLYCOLLATE","+","NADP","<--","NADPH","+","GLYOX","+","PROTON"]
["1.1.1.8-RXN","1.1.1.8","(\"GPD1\" \"At2G41540\")","(\"glycerol-3-phosphate dehydrogenase (NAD-dependent)\" \"cytoplasmic glycerol-3-phosphate dehydrogenase (NAD+)\" \"glycerol-3-phosphate dehydrogenase, biosynthetic\")","GLYCEROL-3P","+","NAD","<->","DIHYDROXY-ACETONE-PHOSPHATE","+","NADH","+","PROTON"]
["ISOPROPANOL-DEHYDROGENASE-NADP%2b-RXN","1.1.1.80","(\"ADH1B\" \"adh\")","(\"secondary alcohol dehydrogenase\" \"alcohol dehydrogenase 2\")","ISO-PROPANOL","+","NADP","<->","ACETONE","+","NADPH","+","PROTON"]
["RXN0-300","1.1.1.81","(\"ghrA\" \"ghrB\")","(\"glyoxylate reductase / glyoxylate reductase B / 2-ketoaldonate reductase\" \"glyoxylate reductase / hydroxypyruvate reductase\" \"hydroxypyruvate reductase Me\" \"hydroxypyruvate reductase\")","D-glycerate","+","NADP","<->","OH-PYR","+","NADPH","+","PROTON"]
["HYDROXYPYRUVATE-REDUCTASE-RXN","1.1.1.81","(\"hprA\" \"hprA\")","(\"hydroxypyruvate reductase\" \"hydroxypyruvate reductase Me\")","NAD(P)+","+","D-glycerate","<->","NAD(P)H","+","OH-PYR","+","PROTON"]
["MALATE-DEHYDROGENASE-NADP%2b-RXN","1.1.1.82","(\"mdh6\")","(\"malate dehydrogenase (NADP -linked)\" \"NAD(P)-dependent malate dehydrogenase\")","MAL","+","NADP","<--","NADPH","+","OXALACETIC_ACID","+","PROTON"]
["1.1.1.83-RXN","1.1.1.83","(\"dmlA\")","(\"D-malate dehydrogenase (decarboxylating)\")","NAD","+","CPD-660","-->","NADH","+","CARBON-DIOXIDE","+","PYRUVATE"]
["DIMETHYLMALATE-DEHYDROGENASE-RXN","1.1.1.84",null,null,"NAD","+","CPD-1088","<=>","NADH","+","CARBON-DIOXIDE","+","2-KETO-ISOVALERATE"]
["3-ISOPROPYLMALDEHYDROG-RXN","1.1.1.85","(\"leuB\" \"MJ0720\" \"leuB\")","(\"3-isopropylmalate dehydrogenase\" \"methylmalate dehydrogenase / 3-isopropylmalate dehydrogenase\" \"&beta;-isopropylmalate dehydrogenase\")","2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE","+","NAD","<->","CPD-7100","+","NADH","+","PROTON"]
["ACETOOHBUTREDUCTOISOM-RXN","1.1.1.86","(\"ilvC\" \"ilvC\" \"ilvC\")","(\"acetohydroxy acid isomeroreductase\" \"2,3-dihydroxy-isovalerate isomeroreductase [multifunctional]\" \"acetohydroxy acid isomeroreductase\")","1-KETO-2-METHYLVALERATE","+","NADP","<->","2-ACETO-2-HYDROXY-BUTYRATE","+","NADPH","+","PROTON"]
["ACETOLACTREDUCTOISOM-RXN","1.1.1.86","(\"ilvC\" \"ilvC\" \"ilvC\")","(\"acetohydroxy acid isomeroreductase\" \"2,3-dihydroxy-isovalerate isomeroreductase [multifunctional]\" \"acetohydroxy acid isomeroreductase\")","2,3-dihydroxy-3-methylbutanoate","+","NADP","<->","(<i>S</i>)-2-acetolactate","+","NADPH","+","PROTON"]
["1.1.1.87-RXN","1.1.1.87","(\"hicdh\" \"LYS12\" \"aksF\")","(\"NAD-dependent <i>threo</i>-isocitrate dehydrogenase\" \"homo-isocitrate dehydrogenase\" \"homoisocitrate dehydrogenase\")","HOMO-I-CIT","+","NAD","-->","2K-ADIPATE","+","CARBON-DIOXIDE","+","NADH"]
["HYDROXYMETHYLGLUTARYL-COA-REDUCTASE-RXN","1.1.1.88","(\"mvaA\")","(\"hydroxymethylglutaryl-CoA reductase\")","MEVALONATE","+",2,"NAD","+","CO-A","-->","3-HYDROXY-3-METHYL-GLUTARYL-COA","+",2,"NADH","+",2,"PROTON"]
["D-XYLULOSE-REDUCTASE-RXN","1.1.1.9","(\"xdhA\" \"xdh1\")","(\"NAD-dependent xylitol dehydrogenase\" \"D-sorbitol dehydrogenase / NAD-xylitol dehydrogenase\" \"NAD+-dependent xylitol dehydrogenase\" \"xylitol dehydrogenase\" \"xylitol dehydrogenase\" \"xylitol dehydrogenase\" \"L-iditol 2-dehydrogenase\" \"D-sorbitol dehydrogenase\")","D-xylitol","+","NAD","<->","D-XYLULOSE","+","NADH","+","PROTON"]
["RXN-662","1.1.1.90","(\"cymB\")","(\"<I>p</I>-cumic alcohol dehydrogenase\")","CPD-1002","+","NAD","<->","CPD-1003","+","NADH","+","PROTON"]
["BENZYL-ALC-DEHYDROGENASE-RXN","1.1.1.90","(\"xylB\" \"ntnD\")","(\"benzyl alcohol dehydrogenase / 4-nitrobenzyl alcohol dehydrogenase\" \"benzyl alcohol dehydrogenase\")","BENZYL-ALCOHOL","+","NAD","<->","BENZALDEHYDE","+","NADH","+","PROTON"]
["RXN-8580","1.1.1.90","(\"xylB\")","(\"benzyl alcohol dehydrogenase\")","3-METHYLBENZYL-ALCOHOL","+","NAD","-->","CPD-8774","+","NADH","+","PROTON"]
["RXN-8581","1.1.1.90","(\"xylB\")","(\"benzyl alcohol dehydrogenase\")","4-METHYLBENZYL-ALCOHOL","+","NAD","-->","CPD-8773","+","NADH","+","PROTON"]
["RXN-9909","1.1.1.90","(\"xylB\")","(\"benzyl alcohol dehydrogenase\")","CPD-10659","+","NAD","-->","CPD-10660","+","NADH","+","PROTON"]
["ARYL-ALCOHOL-DEHYDROGENASE-RXN","1.1.1.90",null,null,"a phenol","+","NAD","<=>","an aryl aldehyde","+","NADH","+","PROTON"]
["RXN0-5141","1.1.1.91","(\"dkgB\")","(\"4-nitrobenzaldehyde reductase [multifunctional]\")","CPD-703","+","NADPH","+","PROTON","<=>","CPD-702","+","NADP"]
["ARYL-ALCOHOL-DEHYDROGENASE-NADP%2b-RXN","1.1.1.91",null,null,"a phenol","+","NADP","<=>","an aryl aldehyde","+","NADPH","+","PROTON"]
["1.1.1.92-RXN","1.1.1.92",null,null,"NAD(P)+","+","D-glycerate","+","CARBON-DIOXIDE","<=>","NAD(P)H","+","CPD-66","+",2,"PROTON"]
["TARTRATE-DEHYDROGENASE-RXN","1.1.1.93",null,"(\"tartrate dehydrogenase\")","NAD","+","TARTRATE","<->","NADH","+","CPD-66","+","PROTON"]
["RXN-8643","1.1.1.93",null,null,"<i>meso</i>-tartrate","+","NAD","<=>","CPD-66","+","NADH","+","PROTON"]
["GLYC3PDEHYDROGBIOSYN-RXN","1.1.1.94","(\"gpsA\")","(\"glycerol-3-phosphate dehydrogenase, biosynthetic\")","GLYCEROL-3P","+","NAD(P)+","<--","DIHYDROXY-ACETONE-PHOSPHATE","+","NAD(P)H","+","PROTON"]
["PGLYCDEHYDROG-RXN","1.1.1.95","(\"Phgdh\" \"PGDH\" \"serA\")","(\"&alpha;-ketoglutarate reductase / D-3-phosphoglycerate dehydrogenase\" \"3-phosphoglycerate dehydrogenase\" \"3-phosphoglycerate dehydrogenase\")","G3P","+","NAD","<->","3-P-HYDROXYPYRUVATE","+","NADH","+","PROTON"]
["DIIODOPHENYLPYRUVATE-REDUCTASE-RXN","1.1.1.96",null,null,"DIIODO-HYDROXYPHENYL-LACTATE","+","NAD","<=>","DIIODO-4-HYDROXYPHENYLPYRUVATE","+","NADH","+","PROTON"]
["1.1.1.97-RXN","1.1.1.97",null,null,"3-OH-BENZYL-ALCOHOL","+","NADP","<=>","3-OH-BENZALDEHYDE","+","NADPH","+","PROTON"]
["1.1.1.98-RXN","1.1.1.98",null,null,"NAD","+","R-2-HYDROXYSTEARATE","<=>","NADH","+","2-OXOSTEARATE","+","PROTON"]
["1.1.1.99-RXN","1.1.1.99",null,null,"NAD","+","S-2-HYDROXYSTEARATE","<=>","NADH","+","2-OXOSTEARATE","+","PROTON"]
["MANNITOL-DEHYDROGENASE-CYTOCHROME-RXN","1.1.2.2",null,null,"an oxidized cytochrome <i>c</i>","+","MANNITOL","<=>","D-fructose","+","a reduced cytochrome <i>c</i>"]
["L-LACTATE-DEHYDROGENASE-CYTOCHROME-RXN","1.1.2.3","(\"CYB2\")","(\"L-lactate dehydrogenase\")","L-LACTATE","+",2,"an oxidized cytochrome <i>c</i>","-->","PYRUVATE","+",2,"a reduced cytochrome <i>c</i>"]
["D-LACTATE-DEHYDROGENASE-CYTOCHROME-RXN","1.1.2.4","(\"LDHD\")","(\"mitochondrial D-lactate dehydrogenase\")",2,"an oxidized cytochrome <i>c</i>","+","D-LACTATE","-->",2,"a reduced cytochrome <i>c</i>","+","PYRUVATE"]
["1.1.2.5-RXN","1.1.2.5",null,"(\"mitochondrial D-lactate dehydrogenase\")",2,"an oxidized cytochrome <i>c</i>-553","+","D-LACTATE","<=>",2,"a reduced cytochrome <i>c</i>-553","+","PYRUVATE"]
["RXN-11316","1.1.2.6","(\"pvaA\")","(\"polyvinyl alcohol dehydrogenase (cytochrome)\")","polyvinyl alcohol","+","an oxidized cytochrome <i>c</i>","-->","oxidized polyvinyl alcohol","+","a reduced cytochrome <i>c</i>","+","PROTON"]
["RXN-2861","1.1.2.7","(\"mxaF\" \"mxaI\" \"mxaF\" \"moxI\" \"mxaF\" \"mxaI\")","(\"cytochrome <i>c</i>-dependent methanol dehydrogenase\" \"methanol dehydrogenase (cytochrome <i>c</i>)\" \"methanol dehydrogenase (cytochrome <i>c</i>)\")","METOH","+",2,"an oxidized cytochrome <i>c</i><sub>L</sub>","-->","FORMALDEHYDE","+",2,"a reduced cytochrome <i>c</i><sub>L</sub>","+",2,"PROTON"]
["RXN-11332","1.1.2.7","(\"mxaF\" \"mxaI\" \"mxaF\" \"mxaI\" \"mxaF\" \"moxI\")","(\"methanol dehydrogenase (cytochrome <i>c</i>)\" \"methanol dehydrogenase (cytochrome <i>c</i>)\" \"cytochrome <i>c</i>-dependent methanol dehydrogenase\")","a primary alcohol","+",2,"an oxidized cytochrome <i>c</i><sub>L</sub>","<=>","an aldehyde","+",2,"a reduced cytochrome <i>c</i><sub>L</sub>"]
["RXN-11333","1.1.2.8","(\"exaA\")","(\"alcohol dehydrogenase (cytochrome <i>c550</i>)\")","a primary alcohol","+",2,"a reduced cytochrome <i>c550</i>","<=>","an aldehyde","+",2,"a reduced cytochrome <i>c550</i>"]
["RXN-8905","1.1.3.-",null,"(\"alliin oxidase\")","CPD-9298","+","OXYGEN-MOLECULE","+","WATER","-->","CPD-9269","+","HYDROGEN-PEROXIDE"]
["RXN-8910","1.1.3.-",null,"(\"isoalliin oxidase\")","CPD-9298","+","OXYGEN-MOLECULE","+","WATER","-->","CPD-9307","+","HYDROGEN-PEROXIDE"]
["PYRANOSE-OXIDASE-RXN","1.1.3.10","(\"p2ox\")","(\"pyranose oxidase\")","GLC","+","OXYGEN-MOLECULE","<=>","CPD-327","+","HYDROGEN-PEROXIDE"]
["L-SORBOSE-OXIDASE-RXN","1.1.3.11",null,null,"CPD-9569","+","OXYGEN-MOLECULE","<=>","CPD-382","+","HYDROGEN-PEROXIDE"]
["PYRIDOXINE-4-OXIDASE-RXN","1.1.3.12","(\"pno\")","(\"pyridoxine 4-oxidase\")","PYRIDOXINE","+","OXYGEN-MOLECULE","-->","HYDROGEN-PEROXIDE","+","PYRIDOXAL"]
["METHANOL-OXIDASE-RXN","1.1.3.13","(\"AOD1\")","(\"alcohol oxidase\")","METOH","+","OXYGEN-MOLECULE","-->","HYDROGEN-PEROXIDE","+","FORMALDEHYDE"]
["ALCOHOL-OXIDASE-RXN","1.1.3.13",null,null,"a primary alcohol","+","OXYGEN-MOLECULE","<=>","HYDROGEN-PEROXIDE","+","an aldehyde"]
["CATECHOL-OXIDASE-DIMERIZING-RXN","1.1.3.14",null,null,4,"CATECHOL","+",3,"OXYGEN-MOLECULE","<=>",2,"CPD-324","+",6,"WATER"]
["RXN-969","1.1.3.15","(\"AT5G06580\" \"AT3G14420\")","(\"glycolate oxidase\" \"glycolate oxidase\")","GLYCOLLATE","+","OXYGEN-MOLECULE","-->","GLYOX","+","HYDROGEN-PEROXIDE"]
["RXN0-5364","1.1.3.15","(\"lhgO\")","(\"L-2-hydroxyglutarate oxidase\")","CPD-381","+","OXYGEN-MOLECULE","-->","2-KETOGLUTARATE","+","HYDROGEN-PEROXIDE"]
["S-2-HYDROXY-ACID-OXIDASE-RXN","1.1.3.15",null,null,"an (<i>S</i>)-2-hydroxyacid","+","OXYGEN-MOLECULE","<=>","HYDROGEN-PEROXIDE","+","a 2-oxo carboxylate","+","PROTON"]
["ECDYSONE-OXIDASE-RXN","1.1.3.16","(\"EO\")","(\"ecdysone oxidase\")","ECDYSONE","+","OXYGEN-MOLECULE","<=>","CPD-331","+","HYDROGEN-PEROXIDE"]
["CHOLINE-OXIDASEII-RXN","1.1.3.17","(\"codA\")","(\"betaine aldehyde oxidase / choline oxidase\")","BETAINE_ALDEHYDE","+","FAD","+","OXYGEN-MOLECULE","+","WATER","+","PROTON","-->","BETAINE","+","HYDROGEN-PEROXIDE","+","FADH2"]
["CHOLINE-OXIDASE-RXN","1.1.3.17","(\"codA\")","(\"betaine aldehyde oxidase / choline oxidase\")","CHOLINE","+","OXYGEN-MOLECULE","-->","BETAINE_ALDEHYDE","+","HYDROGEN-PEROXIDE"]
["SECONDARY-ALCOHOL-OXIDASE-RXN","1.1.3.18",null,null,"a secondary alcohol","+","OXYGEN-MOLECULE","<=>","a ketone","+","HYDROGEN-PEROXIDE"]
["4-HYDROXYMANDELATE-OXIDASE-RXN","1.1.3.19",null,null,"CPD-106","+","OXYGEN-MOLECULE","+","PROTON","<=>","HYDROGEN-PEROXIDE","+","CARBON-DIOXIDE","+","4-HYDROXYBENZALDEHYDE"]
["LONG-CHAIN-ALCOHOL-OXIDASE-RXN","1.1.3.20","(\"AtFAO3\")","(\"long-chain-alcohol oxidase [multifunctional]\")","a long-chain alcohol","+","OXYGEN-MOLECULE","<=>","a long-chain aldehyde","+","HYDROGEN-PEROXIDE"]
["GLYCEROL-3-PHOSPHATE-OXIDASE-RXN","1.1.3.21",null,null,"GLYCEROL-3P","+","OXYGEN-MOLECULE","<=>","HYDROGEN-PEROXIDE","+","DIHYDROXY-ACETONE-PHOSPHATE"]
["THIAMIN-OXIDASE-RXN","1.1.3.23",null,null,"THIAMINE","+","WATER","+",2,"OXYGEN-MOLECULE","<=>","CPD-7101","+",2,"HYDROGEN-PEROXIDE","+","PROTON"]
["HYDROXYPHYTANATE-OXIDASE-RXN","1.1.3.27",null,null,"L-2-HYDROXYPHYTANATE","+","OXYGEN-MOLECULE","<=>","2-OXYPHYTANATE","+","HYDROGEN-PEROXIDE"]
["NUCLEOSIDE-OXIDASE-RXN","1.1.3.28",null,"(\"nucleoside oxidase\")","INOSINE","+","OXYGEN-MOLECULE","<=>","CPD-7102","+","WATER","+","PROTON"]
["RXN-7802","1.1.3.28",null,null,2,"INOSINE","+","OXYGEN-MOLECULE","-->",2,"CPD-328","+",2,"WATER"]
["RXN-7803","1.1.3.28",null,null,2,"CPD-328","+","OXYGEN-MOLECULE","-->",2,"CPD-7102","+",2,"PROTON"]
["N-ACYLHEXOSAMINE-OXIDASE-RXN","1.1.3.29",null,null,"<i>N</i>-acetyl-&beta;-D-glucosamine","+","OXYGEN-MOLECULE","+","WATER","<=>","CPD-370","+","HYDROGEN-PEROXIDE","+","PROTON"]
["MALOX-RXN","1.1.3.3",null,"(\"malate oxidase\")","MAL","+","OXYGEN-MOLECULE","<->","OXALACETIC_ACID","+","HYDROGEN-PEROXIDE"]
["POLYVINYL-ALCOHOL-OXIDASE-RXN","1.1.3.30",null,null,"polyvinyl alcohol","+","OXYGEN-MOLECULE","<=>","oxidized polyvinyl alcohol","+","HYDROGEN-PEROXIDE","+",2,"PROTON"]
["1.1.3.37-RXN","1.1.3.37",null,null,"CPD-356","+","OXYGEN-MOLECULE","<=>","CPD-1789","+","HYDROGEN-PEROXIDE","+","PROTON"]
["1.1.3.38-RXN","1.1.3.38",null,null,"VANILLYL-ALCOHOL","+","OXYGEN-MOLECULE","<=>","HYDROGEN-PEROXIDE","+","VANILLIN"]
["1.1.3.39-RXN","1.1.3.39",null,null,"ADENOSINE","+",2,"OXYGEN-MOLECULE","+",4,"PROTON","<=>","9-RIBURONOSYLADENINE","+",2,"HYDROGEN-PEROXIDE"]
["GLUCOSE-OXIDASE-RXN","1.1.3.4",null,null,"GLC","+","OXYGEN-MOLECULE","<=>","GLC-D-LACTONE","+","HYDROGEN-PEROXIDE"]
["1.1.3.40-RXN","1.1.3.40",null,null,"MANNITOL","+","OXYGEN-MOLECULE","<=>","MANNOSE","+","HYDROGEN-PEROXIDE"]
["RXN-9926","1.1.3.41","(\"xyoA\")","(\"alditol oxidase\")","an alditol","+","OXYGEN-MOLECULE","<=>","an aldose","+","HYDROGEN-PEROXIDE"]
["1.1.3.41-RXN","1.1.3.41","(\"xyoA\")","(\"alditol oxidase\")","D-xylitol","+","OXYGEN-MOLECULE","<=>","&alpha;-D-xylopyranose","+","HYDROGEN-PEROXIDE"]
["RXN-12674","1.1.3.42",null,null,"prosolanapyrone II","+","OXYGEN-MOLECULE","<=>","prosolanapyrone III","+","HYDROGEN-PEROXIDE"]
["HEXOSE-OXIDASE-RXN","1.1.3.5",null,null,"GLC","+","OXYGEN-MOLECULE","<=>","GLC-D-LACTONE","+","HYDROGEN-PEROXIDE"]
["CHOLESTEROL-OXIDASE-RXN","1.1.3.6","(\"choB\")","(\"cholesterol oxidase\")","CHOLESTEROL","+","OXYGEN-MOLECULE","<=>","CPD-323","+","HYDROGEN-PEROXIDE"]
["RXN-12778","1.1.3.6","(\"choB\")","(\"cholesterol oxidase\")","CHOLESTEROL","+","OXYGEN-MOLECULE","-->","cholest-5-en-3-one","+","HYDROGEN-PEROXIDE"]
["ARYL-ALCOHOL-OXIDASE-RXN","1.1.3.7",null,null,"an aromatic primary alcohol","+","OXYGEN-MOLECULE","<=>","HYDROGEN-PEROXIDE","+","an aryl aldehyde"]
["L-GULONOLACTONE-OXIDASE-RXN","1.1.3.8","(\"Gulo\" \"Gulo\")","(\"gulonolactone (L-) oxidase\" \"L-gulono-&gamma;-lactone oxidase\")","L-GULONO-1-4-LACTONE","+","OXYGEN-MOLECULE","-->","HYDROGEN-PEROXIDE","+","CPD-329"]
["GALACTOSE-OXIDASE-RXN","1.1.3.9","(\"GaoA\")","(\"galactose oxidase\")","GALACTOSE","+","OXYGEN-MOLECULE","<=>","CPD-155","+","HYDROGEN-PEROXIDE"]
["1.1.4.1-RXN","1.1.4.1",null,null,"2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE","+","OXIDIZED-DITHIOTHREITOL","+","WATER","<=>","DITHIOTHREITOL","+","23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ"]
["1.1.4.2-RXN","1.1.4.2",null,null,"OXIDIZED-DITHIOTHREITOL","+","3-HYDROXY-2-METHYL-3-PHYTYL-23-DIHYDRONA","+","WATER","<=>","DITHIOTHREITOL","+","23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ"]
["RXN0-6371","1.1.5.-","(\"yliI\")","(\"aldose sugar dehydrogenase\")","an aldose<SUB>[periplasmic space]</SUB>","+","an oxidized electron acceptor<SUB>[periplasmic space]</SUB>","+","H<SUB>2</SUB>O<SUB>[periplasmic space]</SUB>","<=>","an aldonate<SUB>[periplasmic space]</SUB>","+","a reduced electron acceptor<SUB>[periplasmic space]</SUB>"]
["GLUCDEHYDROG-RXN","1.1.5.2","(\"gcd\")","(\"glucose dehydrogenase\" \"D-glucose dehydrogenase\")","GLC","+","a ubiquinone","-->","GLC-D-LACTONE","+","a ubiquinol"]
["RXN0-6373","1.1.5.2","(\"gcd\")","(\"glucose dehydrogenase\")","a ubiquinone","+","&beta;-D-glucose<SUB>[periplasmic space]</SUB>","-->","a ubiquinol","+","D-glucono-1,5-lactone<SUB>[periplasmic space]</SUB>"]
["GLYC3PDEHYDROG-RXN","1.1.5.3","(\"glpD\" \"glpA\" \"glpB\" \"glpC\")","(\"glycerol-3-phosphate-dehydrogenase, anaerobic\" \"glycerol 3-phosphate dehydrogenase, aerobic\")","GLYCEROL-3P","+","UBIQUINONE-8","<->","CPD-9956","+","DIHYDROXY-ACETONE-PHOSPHATE"]
["RXN0-5258","1.1.5.3","(\"glpD\")","(\"glycerol 3-phosphate dehydrogenase, aerobic\" \"mitochondrial glycerol-3-phosphate dehydrogenase\" \"glycerol-3-phosphate dehydrogenase\" \"glycerol-3-phosphate-dehydrogenase, anaerobic\")","GLYCEROL-3P","+","a ubiquinone","-->","DIHYDROXY-ACETONE-PHOSPHATE","+","a ubiquinol"]
["RXN0-5260","1.1.5.3","(\"GPD2\" \"AT3g10370\" \"glpA\" \"glpB\" \"glpC\")","(\"glycerol-3-phosphate-dehydrogenase, anaerobic\" \"glycerol-3-phosphate dehydrogenase\" \"mitochondrial glycerol-3-phosphate dehydrogenase\")","an electron-transfer-related quinone","+","GLYCEROL-3P","-->","an electron-transfer-related quinol","+","DIHYDROXY-ACETONE-PHOSPHATE"]
["RXNI-3","1.1.5.4","(\"mqo\")","(\"malate:quinone oxidoreductase\" \"malate:quinone oxidoreductase\")","MAL","+","a menaquinone","-->","OXALACETIC_ACID","+","a menaquinol"]
["MALATE-DEHYDROGENASE-ACCEPTOR-RXN","1.1.5.4","(\"mqo\")","(\"malate:quinone oxidoreductase\")","MAL","+","a quinone","-->","OXALACETIC_ACID","+","a quinol"]
["RXN-11039","1.1.5.5","(\"adhS\" \"adhB\" \"adhA\" \"adhB\")","(\"alcohol dehydrogenase II\" \"alcohol dehydrogenase (quinone)\")","ETOH","+","a ubiquinone","<--","ACETALD","+","a ubiquinol"]
["FORMATEDEHYDROG-RXN","1.1.5.6","(\"fdoG\" \"fdoH\" \"fdoI\" \"fdnG\" \"fdnH\" \"fdnI\")","(\"formate dehydrogenase-N\" \"formate dehydrogenase-O\")","a menaquinone","+","FORMATE","+",2,"PROTON","-->","a menaquinol","+","CARBON-DIOXIDE","+","PROTON"]
["RXN-11237","1.1.5.6",null,null,"FORMATE","+","an electron-transfer-related quinone","<=>","CARBON-DIOXIDE","+","an electron-transfer-related quinol"]
["RXN-11239","1.1.5.7",null,"(\"membrane-bound cyclic alcohol dehydrogenase\")","a cyclic alcohol","+","a quinone","-->","a cyclic ketone","+","a quinol"]
["SHIKIMATE-PQQ-RXN","1.1.5.8","(\"quiA\" \"quiA\")","(\"quinate/shikimate dehydrogenase\" \"quinate-shikimate dehydrogenase\")","SHIKIMATE","+","a quinone","-->","3-DEHYDRO-SHIKIMATE","+","a quinol"]
["1.1.99.25-RXN","1.1.5.8","(\"quiA\")","(\"quinate dehydrogenase\" \"quinate/shikimate dehydrogenase\")","QUINATE","+","a quinone","-->","DEHYDROQUINATE","+","a quinol"]
["RXN-11335","1.1.9.1","(\"qheDH\")","(\"alcohol dehydrogenase (azurin)\")","a primary alcohol","+","an oxidized azurin","<=>","an aldehyde","+","a reduced azurin"]
["RXN-11283","1.1.98.2","(\"fgd1\")","(\"glucose-6-phosphate dehydrogenase (coenzyme-F420)\")","GLC-6-P","+","an oxidized factor F<sub>420</sub>","<=>","6-phospho-D-glucono-1,5-lactone","+","a reduced cofactor F<sub>420</sub>"]
["R221-RXN","1.1.99.-","(\"alkJ\")","(\"octanol dehydrogenase\")","OCTANOL","+","an oxidized electron acceptor","<->","octanal","+","a reduced electron acceptor"]
["R362-RXN","1.1.99.-","(\"ntnD\")","(\"benzyl alcohol dehydrogenase / 4-nitrobenzyl alcohol dehydrogenase\")","CPD-702","+","an oxidized electron acceptor","-->","CPD-703","+","a reduced electron acceptor"]
["MOXXANAU-RXN","1.1.99.-",null,"(\"2-chloroethanol dehydrogenase\")","2-CHLOROETHANOL","+","an oxidized electron acceptor","<->","CHLOROACETALDEHYDE","+","a reduced electron acceptor"]
["MANDELATE-OXY-RXN","1.1.99.-",null,null,"CPD-122","+","an oxidized electron acceptor","<=>","PHENYLGLYOXYLATE","+","a reduced electron acceptor"]
["RXN-11912","1.1.99.-",null,null,"CPD-7980","+","an oxidized electron acceptor","-->","CPD-7986","+","a reduced electron acceptor"]
["CHD-RXN","1.1.99.1","(\"betA\" \"betA\" \"betA\" \"CMO\" \"betA\")","(\"choline dehydrogenase\" \"peroxisomal choline monooxygenase\" \"choline dehydrogenase\" \"choline dehydrogenase\" \"choline dehydrogenase\")","CHOLINE","+","an oxidized electron acceptor","<->","BETAINE_ALDEHYDE","+","a reduced electron acceptor"]
["GLUCOSE-DEHYDROGENASE-ACCEPTOR-RXN","1.1.99.10",null,"(\"soluble quinoprotein glucose dehydrogenase\")","GLC","+","an oxidized electron acceptor","<=>","GLC-D-LACTONE","+","a reduced electron acceptor"]
["FRUCTOSE-5-DEHYDROGENASE-RXN","1.1.99.11",null,null,"D-fructose","+","an oxidized electron acceptor","<=>","a reduced electron acceptor","+","CPD-382"]
["SORBOSE-DEHYDROGENASE-RXN","1.1.99.12",null,null,"an oxidized electron acceptor","+","CPD-9569","<=>","a reduced electron acceptor","+","CPD-382"]
["LACTOSE-DEHYDRO-RXN","1.1.99.13","(\"lacC\" \"lacB\" \"lacA\")","(\"lactose 3-dehydrogenase\" \"D-glucoside-3-dehydrogenase\")","LACTOSE","+","an oxidized electron acceptor","-->","3-KETOLACTOSE","+","a reduced electron acceptor"]
["GLUCOSIDE-3-DEHYDROGENASE-RXN","1.1.99.13",null,"(\"D-glucoside-3-dehydrogenase\")","SUCROSE","+","an oxidized electron acceptor","-->","3'-ketosucrose","+","a reduced electron acceptor"]
["GLYCOLATEDEHYDRO-RXN","1.1.99.14","(\"glcD\" \"glcE\" \"glcF\")","(\"glycolate oxidase\" \"glycolate oxidase\")","an oxidized electron acceptor","+","GLYCOLLATE","<->","a reduced electron acceptor","+","GLYOX"]
["CELLOBIOSE-DEHYDROGENASE-ACCEPTOR-RXN","1.1.99.18",null,null,"an oxidized electron acceptor","+","CELLOBIOSE","<=>","a reduced electron acceptor","+","CPD-379"]
["RXN-8645","1.1.99.2","(\"serA\")","(\"&alpha;-ketoglutarate reductase / D-3-phosphoglycerate dehydrogenase\")","2-hydroxyglutarate","+","NAD","<->","2-KETOGLUTARATE","+","NADH","+","PROTON"]
["KETOGLUTREDUCT-RXN","1.1.99.2",null,"(\"2-oxoglutarate reductase\")","2-KETOGLUTARATE","+","NADH","+","PROTON","<->","R-2-HYDROXYGLUTARATE","+","NAD"]
["2-HYDROXYGLUTARATE-DEHYDROGENASE-RXN","1.1.99.2",null,null,"CPD-381","+","an oxidized electron acceptor","<=>","a reduced electron acceptor","+","2-KETOGLUTARATE"]
["ALKAN-1-OL-DEHYDROGENASE-ACCEPTOR-RXN","1.1.99.20",null,null,"a primary alcohol","+","an oxidized electron acceptor","<=>","a reduced electron acceptor","+","an aldehyde"]
["D-SORBITOL-DEHYDROGENASE-RXN","1.1.99.21","(\"sldA\" \"sldB\")","(\"D-sorbitol dehydrogenase\")","SORBITOL","+","an oxidized electron acceptor","-->","a reduced electron acceptor","+","CPD-9569"]
["GLYCEROL-DEHYDROGENASE-ACCEPTOR-RXN","1.1.99.22",null,null,"an oxidized electron acceptor","+","GLYCEROL","<=>","dihydroxyacetone","+","a reduced electron acceptor"]
["HYDROXYACID-OXOACID-TRANSHYDROGENASE-RXN","1.1.99.24",null,null,"CPD-1843","+","2-KETOGLUTARATE","<=>","R-2-HYDROXYGLUTARATE","+","3-KETOBUTYRATE"]
["3-HYDROXYCYCLOHEXANONE-DEHYDROGENASE-RXN","1.1.99.26",null,null,"an oxidized electron acceptor","+","3-HYDROXYCYCLOHEXANONE","<=>","a reduced electron acceptor","+","CYCLOHEXANE-13-DIONE"]
["1.1.99.27-RXN","1.1.99.27",null,null,"PANTOYL-LACTONE","+","an oxidized electron acceptor","<=>","2-DEHYDROPANTOYL-LACTONE","+","a reduced electron acceptor"]
["1.1.99.28-RXN","1.1.99.28","(\"gfo\")","(\"glucose-fructose oxidoreductase\")","D-fructose","+","GLC","-->","GLC-D-LACTONE","+","SORBITOL"]
["RXN-7961","1.1.99.29",null,null,"a pyranose","+","an oxidized electron acceptor","<=>","a 2-dehydropyranose","+","a reduced electron acceptor"]
["RXN-7963","1.1.99.29",null,null,"a pyranose","+","an oxidized electron acceptor","<=>","a 2,3-didehydropyranose","+","a reduced electron acceptor"]
["RXN-7965","1.1.99.29",null,null,"a pyranose","+","an oxidized electron acceptor","<=>","a 3-dehydropyranose","+","a reduced electron acceptor"]
["RXN-7962","1.1.99.29",null,null,"a pyranoside","+","an oxidized electron acceptor","<=>","a 3-dehydropyranoside","+","a reduced electron acceptor"]
["RXN-7966","1.1.99.29",null,null,"a pyranoside","+","an oxidized electron acceptor","<=>","a 3,4-didehydropyranoside","+","a reduced electron acceptor"]
["GLUCONATE-2-DEHYDROGENASE-RXN","1.1.99.3",null,"(\"D-gluconate dehydrogenase\")","an oxidized electron acceptor","+","GLUCONATE","-->","2-keto-D-gluconate","+","a reduced electron acceptor"]
["1.1.99.30-RXN","1.1.99.30",null,null,"a (2<i>R</i>)-hydroxy-carboxylate","+","an oxidized electron acceptor","<=>","a 2-oxo carboxylate","+","a reduced electron acceptor"]
["MANDELATE-DEHYDROGENASE-RXN","1.1.99.31","(\"mdlB\")","(\"(S)-mandelate dehydrogenase\")","CPD-122","+","an oxidized electron acceptor","-->","PHENYLGLYOXYLATE","+","a reduced electron acceptor"]
["RXN-8782","1.1.99.32","(\"BAA13144\")","(\"L-sorbose dehydrogenase, FAD dependent\" \"L-sorbose dehydrogenase / L-sorbosone dehydrogenase\")","CPD-9569","+","an oxidized electron acceptor","-->","L-SORBOSONE","+","a reduced electron acceptor"]
["RXN0-3281","1.1.99.33","(\"fdhF\")","(\"formate dehydrogenase H\")","FORMATE","+","an oxidized electron acceptor","+","PROTON","-->","CARBON-DIOXIDE","+","a reduced electron acceptor"]
["RXN-11334","1.1.99.35","(\"gdhB\")","(\"soluble quinoprotein glucose dehydrogenase\")","D-glucose","+","an oxidized electron acceptor","<=>","GLC-D-LACTONE","+","a reduced electron acceptor"]
["RXN-11454","1.1.99.36","(\"mdo\")","(\"NDMA-dependent alcohol dehydrogenase\" \"NDMA-dependent methanol dehydrogenase\")","ETOH","+","4-nitroso-<i>N,N</i>-dimethylaniline","<=>","ACETALD","+","4-(hydroxylamino)-<i>N,N'</i>-dimethylaniline"]
["RXN-11451","1.1.99.37","(\"mdo\")","(\"NDMA-dependent methanol dehydrogenase\")","METOH","+","4-nitroso-<i>N,N</i>-dimethylaniline","-->","FORMALDEHYDE","+","4-(hydroxylamino)-<i>N,N'</i>-dimethylaniline"]
["DEHYDROGLUCONATE-DEHYDROGENASE-RXN","1.1.99.4",null,null,"2-keto-D-gluconate","+","an oxidized electron acceptor","<=>","a reduced electron acceptor","+","25-DIDEHYDRO-D-GLUCONATE"]
["D-2-HYDROXY-ACID-DEHYDROGENASE-RXN","1.1.99.6",null,null,"an oxidized electron acceptor","+","D-LACTATE","<=>","a reduced electron acceptor","+","PYRUVATE"]
["LACTATE-MALATE-TRANSHYDROGENASE-RXN","1.1.99.7",null,null,"OXALACETIC_ACID","+","L-LACTATE","<=>","PYRUVATE","+","MAL"]
["PYRIDOXINE-5-DEHYDROGENASE-RXN","1.1.99.9",null,null,"an oxidized electron acceptor","+","PYRIDOXINE","<=>","a reduced electron acceptor","+","CPD-383"]
["1.10.1.1-RXN","1.10.1.1",null,null,"NADP","+","(+/-)-<i>trans</i>-acenaphthene-1,2-diol","<=>","NADPH","+","ACENAPHTHENEQUINONE","+",3,"PROTON"]
["1.10.2.1-RXN","1.10.2.1",null,null,"a ferricytochrome <i>b<sub>5</sub></i>","+","ASCORBATE","<=>","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","CPD-318"]
["1.10.2.2-RXN","1.10.2.2","(\"at1g51980\" \"at3g16480\" \"at3g02090\" \"at5g40810\" \"at3g27240\" \"at5g13440\" \"petC1\" \"petB1\" \"petA1\")","(\"cytochrome bc<sub>1</sub>\" \"ubiquinol-cytochrome <i>c</i> oxidoreductase\")",2,"an oxidized cytochrome <i>c</i>","+","a ubiquinol","<->",2,"a reduced cytochrome <i>c</i>","+","a ubiquinone"]
["RXN0-5266","1.10.3.-","(\"appC\" \"appB\" \"cydA\" \"cydB\")","(\"cytochrome <i>bd</i>-I terminal oxidase\" \"cytochrome <i>bd</i>-II terminal oxidase\")",2,"a ubiquinol","+","OXYGEN-MOLECULE","+",4,"PROTON","-->",2,"a ubiquinone","+",2,"WATER","+",4,"PROTON"]
["RXN-12364","1.10.3.-","(\"LAC17\" \"LAC4\")","(\"laccase\" \"laccase\")",2,"2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonate)","-->",2,"2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonate) radical cation","+","e-"]
["RXN-8677","1.10.3.-","(\"PSD_Fi1\")","(\"dirigent protein\")",2,"CONIFERYL-ALCOHOL","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-8905","+",2,"WATER"]
["RXN-8719","1.10.3.-",null,"(\"pentagalloylglucose: O2 oxidoreductase\")","12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-8949","+",2,"WATER"]
["RXN-8720","1.10.3.-",null,"(\"tellimagrandin II: O2 oxidoreductase\")",2,"CPD-8949","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-8950","+",3,"WATER"]
["RXN-8489","1.10.3.-",null,"(\"tyrosinase\")",2,"CPD-8671","+","OXYGEN-MOLECULE","-->",2,"CPD-8672","+",2,"WATER"]
["RXN-8623","1.10.3.-",null,"(\"tyrosinase\")","DOPAMINE","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-8851","+",2,"WATER"]
["CATECHOL-OXIDASE-RXN","1.10.3.1","(\"ppo\" \"ppo\" \"PPO\")","(\"catechol oxidase\" \"polyphenol oxidase\" \"polyphenol oxidase\")",2,"CATECHOL","+","OXYGEN-MOLECULE","-->",2,"CPD-385","+",2,"WATER"]
["RXN-8332","1.10.3.1",null,"(\"phenolase\")",2,"CPD-8098","+","OXYGEN-MOLECULE","-->",2,"CPD-8094","+",2,"WATER"]
["RXN0-5268","1.10.3.10","(\"cyoD\" \"cyoA\" \"cyoB\" \"cyoC\")","(\"cytochrome <i>bo</i> terminal oxidase\")",2,"a ubiquinol","+","OXYGEN-MOLECULE","+",4,"PROTON","-->",2,"a ubiquinone","+",2,"WATER","+",4,"H+<SUB>[periplasmic space]</SUB>"]
["RXN-12352","1.10.3.11","(\"appC\" \"appB\")","(\"cytochrome <i>bd</i>-II terminal oxidase\")",2,"a ubiquinol","+","OXYGEN-MOLECULE","-->",2,"a ubiquinone","+",2,"WATER"]
["RXN-12164","1.10.3.12","(\"qoxD\" \"qoxC\" \"qoxB\" \"qoxA\")","(\"cytochrome aa3-600 menaquinol oxidase\")",2,"a menaquinol","+","oxygen<SUB>[in]</SUB>","+",4,"H+<SUB>[in]</SUB>","-->",2,"a menaquinone","+",2,"H<SUB>2</SUB>O<SUB>[in]</SUB>","+",4,"H+<SUB>[out]</SUB>"]
["LACCASE-RXN","1.10.3.2","(\"lcc1\")","(\"laccase I\")",4,"a benzenediol","+","OXYGEN-MOLECULE","<=>",4,"a benzosemiquinone","+",2,"WATER"]
["RXN-3541","1.10.3.3","(\"AAO\")","(\"ascorbate oxidase\")",4,"ASCORBATE","+","OXYGEN-MOLECULE","<=>",4,"CPD-318","+",2,"WATER"]
["O-AMINOPHENOL-OXIDASE-RXN","1.10.3.4","(\"griF\")","(\"<i>o</i>-aminophenol oxidase\")",2,"2-AMINOPHENOL","+","OXYGEN-MOLECULE","<=>","ISOPHENOXAZINE","+",2,"WATER","+",2,"PROTON"]
["3-HYDROXYANTHRANILATE-OXIDASE-RXN","1.10.3.5",null,null,"3-HYDROXY-ANTHRANILATE","+","OXYGEN-MOLECULE","<=>","HYDROGEN-PEROXIDE","+","CPD-386"]
["RIFAMYCIN-B-OXIDASE-RXN","1.10.3.6",null,null,"RIFAMYCIN-B","+","OXYGEN-MOLECULE","+",2,"PROTON","<=>","HYDROGEN-PEROXIDE","+","RIFAMYCIN-O"]
["PSII-RXN","1.10.3.9","(\"psbX\" \"psbW\" \"psbV\" \"psbU\" \"psbT\" \"psbO\" \"psbN\" \"psbM\" \"psbL\" \"psbK\" \"psbJ\" \"psbI\" \"psbH\" \"psbE\" \"psbF\" \"psbC\" \"psbB\" \"psbA1\" \"psbD\" \"psbS\" \"psbQ\" \"PPD1\" \"PPD2\" \"PPD3\" \"PPD4\" \"PPD5\" \"PPD6\" \"psbI\" \"psbH\" \"psbE\" \"psbC\" \"psbB\" \"psbO\" \"psbR\" \"psbY\" \"psbX\" \"psbW\" \"psbD\" \"psbA\" \"psbA1\" \"psbD1\" \"psbE\" \"psbF\" \"psbB\" \"psbC\" \"psbH\" \"psbM\" \"psbN\" \"psbO\" \"psbT\" \"psbU\" \"psbI\" \"psbJ\" \"psbK\" \"psbL\" \"psbV\" \"psbW\" \"psbX\" \"LHCBM9\" \"LHCBM8\" \"LHCBM7\" \"LHCBM6\" \"LHCBM5\" \"LHCBM4\" \"LHCBM3\" \"LHCBM2\" \"LHCBM1\" \"LHCB5\" \"LHCB4\" \"PSBO\" \"PSBP1\" \"PSBQ\" \"psbT\" \"PsbR\" \"psbM\" \"psbL\" \"psbJ\" \"psbH\" \"psbA\" \"psbD\" \"psbE\" \"psbB\" \"psbC\" \"psbK\" \"PSBW\" \"psbZ\")","(\"Photosystem Q(B) protein\" \"photosystem II\" \"photosystem II\" \"photosystem II\" \"photosystem II\")",4,"h&nu;","+",2,"a plastoquinone","+",2,"WATER","<->",2,"a plastoquinol","+","OXYGEN-MOLECULE"]
["PLASTOQUINOL--PLASTOCYANIN-REDUCTASE-RXN","1.10.9.1","(\"petA\" \"petB\" \"petN\" \"petG\" \"petD\" \"petM\" \"petC\" \"petA\" \"petB\" \"petD\" \"petG\" \"petL\" \"petN\" \"petM\" \"petC\")","(\"Cyt <i>b<sub>6</sub>f</i> complex\" \"cytochrome <i>b</i><sub>6</sub><i>f</i> complex\")","a plastoquinol","+",2,"an oxidized plastocyanin<SUB>[chloroplast thylakoid lumen]</SUB>","-->","a plastoquinone","+",2,"a reduced plastocyanin<SUB>[chloroplast thylakoid lumen]</SUB>"]
["1.10.99.2-RXN","1.10.99.2",null,null,"CPD-7229","+","a quinone","<=>","a quinol","+","CPD-7230"]
["RXN-7984","1.10.99.3","(\"NPQ1\" \"VDE1\" \"VDE\" \"VDE1\")","(\"violaxanthin de-epoxidase\" \"violaxanthin de-epoxidase\" \"antheraxanthin de-epoxidase / violaxanthin de-epoxidase\" \"violaxanthin deepoxidase / antheraxanthin deepoxidase\")","CPD1F-133","+","ASCORBATE","+","PROTON","-->","CPD1F-131","+","L-DEHYDRO-ASCORBATE","+","WATER"]
["RXN-7985","1.10.99.3","(\"NPQ1\" \"VDE1\")","(\"antheraxanthin de-epoxidase / violaxanthin de-epoxidase\" \"violaxanthin deepoxidase / antheraxanthin deepoxidase\")","CPD1F-131","+","ASCORBATE","+","PROTON","-->","CPD1F-130","+","L-DEHYDRO-ASCORBATE","+","WATER"]
["RXN-1064","1.11.-.-",null,"(\"fatty acid peroxygenase (fatty acid hydroperoxide-dependent)\")","a lipid hydroperoxide","+","18-HYDROXYOLEATE","-->","910-EPOXY-18-HYDROXYSTEARATE","+","an alcohol"]
["RXN-9804","1.11.-.-",null,"(\"fatty acid peroxygenase (fatty acid hydroperoxide-dependent)\")","a lipid hydroperoxide","+","OLEATE-CPD","-->","CPD-10514","+","an alcohol"]
["RXN-11670","1.11.-.-",null,"(\"linoleate epoxygenase (peroxygenase)\")","CPD0-1449","+","LINOLEIC_ACID","-->","CPD-10320","+","1-hydroxycumene"]
["RXN-11337","1.11.1.-","(\"VBPO1\")","(\"vanadium-dependent bromoperoxidase\")","an organic molecule","+","CPD-12290","+","HYDROGEN-PEROXIDE","+","PROTON","<=>","an iodide","+",2,"WATER"]
["NADH-PEROXIDASE-RXN","1.11.1.1",null,null,"HYDROGEN-PEROXIDE","+","NADH","+","PROTON","<=>","NAD","+",2,"WATER"]
["CHLORIDE-PEROXIDASE-RXN","1.11.1.10","(\"CPO\")","(\"chloride peroxygenase\")","RH","+","CL-","+","HYDROGEN-PEROXIDE","+","PROTON","<=>","RCl","+",2,"WATER"]
["RXN-3521","1.11.1.11","(\"APXT\" \"APX1\")","(\"L-ascorbate peroxidase (cytosolic)\" \"L-ascorbate peroxidase (thylakoid)\" \"L-ascorbate peroxidase (stromal)\" \"L-ascorbate peroxidase (glyoxysomal)\" \"ascorbate peroxidase\" \"ascorbate peroxidase\")",2,"ASCORBATE","+","HYDROGEN-PEROXIDE","-->",2,"CPD-318","+",2,"WATER"]
["RXN-12440","1.11.1.11",null,"(\"<small>L</small>-ascorbate peroxidase\")",2,"ASCORBATE","+","HYDROGEN-PEROXIDE","+","PROTON","-->","ASCORBATE","+","L-DEHYDRO-ASCORBATE","+",2,"WATER"]
["1.11.1.12-RXN","1.11.1.12","(\"GPX4\")","(\"glutathione peroxidase 4\")","a lipid hydroperoxide","+",2,"GLUTATHIONE","-->","a lipid","+","OXIDIZED-GLUTATHIONE","+",2,"WATER"]
["MANGANESE-PEROXIDASE-RXN","1.11.1.13","(\"MNP1\" \"mopA\" \"mopA\")","(\"manganese-oxidizing peroxidase\" \"manganese-oxidizing peroxidase\" \"manganese peroxidase 1\")",2,"MN+2","+","HYDROGEN-PEROXIDE","+",2,"PROTON","-->",2,"MN+3","+",2,"WATER"]
["DIARYLPROPANE-PEROXIDASE-RXN","1.11.1.14","(\"lipB\" \"lipA\" \"lipC\" \"lipD\" \"lipE\" \"lipF\" \"lipG\" \"lipH\" \"lipI\" \"lipJ\")","(\"lignin peroxidase\" \"lignin peroxidase\" \"lignin peroxidase\" \"lignin peroxidase\" \"lignin peroxidase\" \"lignin peroxidase\" \"lignin peroxidase\" \"lignin peroxidase\" \"lignin peroxidase A\" \"lignin peroxidase B\")","veratryl alcohol","+","HYDROGEN-PEROXIDE","<=>","VERATRALDEHYDE","+",2,"WATER"]
["RXN0-5468","1.11.1.15","(\"bcp\" \"tpx\")","(\"lipid hydroperoxide peroxidase\" \"thiol peroxidase\")","an organic hydroperoxide","+","a reduced thioredoxin","-->","an alcohol","+","an oxidized thioredoxin","+","WATER"]
["1.11.1.15-RXN","1.11.1.15",null,null,2,"protein cysteines","+","an organic hydroperoxide","<=>","a protein disulfide","+","an alcohol","+","WATER"]
["RXN0-267","1.11.1.16","(\"btuE\")","(\"thioredoxin/glutathione peroxidase\")","a reduced thioredoxin","+","HYDROGEN-PEROXIDE","-->","an oxidized thioredoxin","+",2,"WATER"]
["RXN-8666","1.11.1.16","(\"vpl1\" \"vpl2\")","(\"versatile peroxidase VPL2\" \"versatile peroxidase VPL1\")","CPD-10474","+","HYDROGEN-PEROXIDE","+",4,"PROTON","<=>","CPD-10475","+",2,"WATER"]
["RXN-8667","1.11.1.16","(\"vpl2\" \"vpl1\")","(\"versatile peroxidase VPL1\" \"versatile peroxidase VPL2\")","a reduced electron acceptor","+","HYDROGEN-PEROXIDE","<=>","an oxidized electron acceptor","+",2,"WATER"]
["RXN-6701","1.11.1.17","(\"garA\")","(\"glutathione amide-dependent peroxidase\")",2,"CPD-6401","+","HYDROGEN-PEROXIDE","-->","CPD-6402","+",2,"WATER"]
["RXN-11329","1.11.1.18","(\"VBPO1\")","(\"vanadium-dependent bromoperoxidase\")","an organic molecule","+","CPD-12287","+","HYDROGEN-PEROXIDE","+","PROTON","<=>","a bromide","+",2,"WATER"]
["RXN-11813","1.11.1.19","(\"DyP\")","(\"dye-decolorizing peroxidase\")","Reactive Blue 5","+","HYDROGEN-PEROXIDE","<=>","PHTHALATE","+","2,2'-disulfonyl azobenzene","+","3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate","+",4,"PROTON"]
["NADPH-PEROXIDASE-RXN","1.11.1.2",null,null,"HYDROGEN-PEROXIDE","+","NADPH","+","PROTON","<=>","NADP","+",2,"WATER"]
["RXN-12122","1.11.1.20",null,null,"a reduced thioredoxin","+","prostaglandin-H<sub>2</sub>","<=>","an oxidized thioredoxin","+","prostaglandin F<sub>2&alpha;</sub>"]
["RXN-12121","1.11.1.21","(\"katG\")","(\"hydroperoxidase I\")",2,"HYDROGEN-PEROXIDE","-->",2,"WATER","+","OXYGEN-MOLECULE"]
["RXN-12120","1.11.1.21","(\"katG\")","(\"hydroperoxidase I\")","a reduced electron acceptor","+","HYDROGEN-PEROXIDE","-->","an oxidized electron acceptor","+",2,"WATER"]
["FATTY-ACID-PEROXIDASE-RXN","1.11.1.3",null,null,2,"HYDROGEN-PEROXIDE","+","PALMITATE","+","PROTON","<=>","CARBON-DIOXIDE","+","CPD-388","+",3,"WATER"]
["CYTOCHROME-C-PEROXIDASE-RXN","1.11.1.5",null,null,"HYDROGEN-PEROXIDE","+",2,"a reduced cytochrome <i>c</i>","<=>",2,"an oxidized cytochrome <i>c</i>","+",2,"WATER"]
["RXN66-1","1.11.1.6","(\"CAT\")","(\"catalase\")","ETOH","+","HYDROGEN-PEROXIDE","-->","ACETALD","+",2,"WATER"]
["CATAL-RXN","1.11.1.6","(\"CAT1\" \"CAT2\" \"CAT3\" \"CTA1\" \"CAT\" \"katE\")","(\"heme d synthase / hydroperoxidase\" \"catalase\" \"catalase (peroxisomal)\" \"catalase\" \"catalase\" \"catalase\")",2,"HYDROGEN-PEROXIDE","-->",2,"WATER","+","OXYGEN-MOLECULE"]
["PEROXID-RXN","1.11.1.7","(\"SAP1\")","(\"alkaline peroxidase / purple acid phosphatase\" \"alkaline peroxidase / purple acid phosphatase\")","a phenolic donor<SUB>[periplasmic space]</SUB>","+","hydrogen peroxide<SUB>[periplasmic space]</SUB>","<=>",2,"a phenoxyl radical of a phenolic donor<SUB>[periplasmic space]</SUB>","+",2,"H<SUB>2</SUB>O<SUB>[periplasmic space]</SUB>"]
["RXN-8635","1.11.1.7",null,"(\"betanidin peroxidase\")",2,"CPD-8653","+","HYDROGEN-PEROXIDE","-->","CPD-8653","+","CPD-8890","+",2,"WATER"]
["RXN-10471","1.11.1.8","(\"TPO\")","(\"thyroid peroxidase\")",2,"[thyroglobulin]-3,5-diiodotyrosine","+","HYDROGEN-PEROXIDE","-->","[thyroglobulin]-L-thyroxine","+","[thyroglobulin]-aminoacrylate","+",2,"WATER"]
["RXN-10469","1.11.1.8","(\"TPO\")","(\"thyroid peroxidase\")","[thyroglobulin]-3-iodotyrosine","+","CPD-387","+","HYDROGEN-PEROXIDE","+","PROTON","-->","[thyroglobulin]-3,5-diiodotyrosine","+",2,"WATER"]
["RXN-10470","1.11.1.8","(\"TPO\")","(\"thyroid peroxidase\")","[thyroglobulin]-3-iodotyrosine","+","[thyroglobulin]-3,5-diiodotyrosine","+","HYDROGEN-PEROXIDE","-->","[thyroglobulin]-triiodothyronine","+","[thyroglobulin]-aminoacrylate","+",2,"WATER"]
["RXN-10468","1.11.1.8","(\"TPO\")","(\"thyroid peroxidase\")","[thyroglobulin]-L-tyrosine","+","HYDROGEN-PEROXIDE","+","CPD-387","+","PROTON","-->","[thyroglobulin]-3-iodotyrosine","+",2,"WATER"]
["IODIDE-PEROXIDASE-RXN","1.11.1.8",null,null,2,"CPD-387","+","HYDROGEN-PEROXIDE","+",2,"PROTON","<=>","IODINE-MOLECULE","+",2,"WATER"]
["GLUTATHIONE-PEROXIDASE-RXN","1.11.1.9","(\"GPX3\" \"GPX1\" \"GPX2\" \"btuE\")","(\"thioredoxin/glutathione peroxidase\" \"glutathione peroxidase 2\" \"glutathione peroxidase 1\" \"glutathione peroxidase 3\")","HYDROGEN-PEROXIDE","+",2,"GLUTATHIONE","-->","OXIDIZED-GLUTATHIONE","+",2,"WATER"]
["RXN-11085","1.11.2.-","(\"PRX1\" \"PRX2\")","(\"aurone synthase\" \"aurone synthase\")","CPD-12033","+","HYDROGEN-PEROXIDE","<--","CPD-12032","+","WATER"]
["RXN-11084","1.11.2.-","(\"PRX3\")","(\"phenoxy radical VII peroxidase\")","CPD-12036","+","HYDROGEN-PEROXIDE","+",2,"PROTON","<--","CPD-12032","+","WATER"]
["RXN-12659","1.11.2.-","(\"PXG1\" \"LOX2\")","(\"9<i>S</i>-lipoxygenase\" \"oat peroxygenase\")",2,"LINOLEIC_ACID","+","HYDROGEN-PEROXIDE","-->","9,10-epoxy-12-cis-octadecenoate","+","12,13-epoxy-9-cis-octadecenoate","+",2,"PROTON"]
["RXN-11817","1.11.2.-",null,null,"an organic molecule","+","hypochlorous acid","<=>","an organic chloride","+","WATER"]
["RXN-11816","1.11.2.-",null,null,"CL-","+","HYDROGEN-PEROXIDE","+","PROTON","<=>","hypochlorous acid","+","WATER"]
["RXN-11083","1.11.2.-",null,null,"CPD-3041","+",2,"HYDROGEN-PEROXIDE","-->","CPD-12032","+",2,"WATER"]
["RXN-11814","1.11.2.1","(\"APO1\")","(\"unspecific peroxygenase\")","an organic molecule","+","HYDROGEN-PEROXIDE","<=>","an alcohol","+","WATER"]
["RXN-11818","1.11.2.2","(\"MPO\")","(\"myeloperoxidase\")","CL-","+","HYDROGEN-PEROXIDE","+","PROTON","<=>","hypochlorous acid","+","WATER"]
["RXN-11819","1.11.2.3","(\"CLO1\")","(\"seed peroxygenase 1\" \"fatty acid peroxygenase (fatty acid hydroperoxide-dependent)\")","an organic molecule","+","an organic hydroperoxide","<=>","an alcohol","+","an alcohol"]
["RXN-11820","1.11.2.4","(\"cypC\")","(\"fatty-acid peroxygenase\")","a fatty acid","+","HYDROGEN-PEROXIDE","<=>","a 3- or 2-hydroxy fatty acid","+","WATER"]
["HYDROGEN-DEHYDROGENASE-RXN","1.12.1.2","(\"hoxY\" \"hoxH\" \"hoxU\" \"hoxF\" \"hoxU\" \"hoxF\" \"hoxE\" \"hoxH\" \"hoxY\" \"hydD\" \"hydC\" \"hydB\" \"hydA\")","(\"NADH-dependent hydrogenase\" \"bidirectional hydrogenase\" \"[NiFe]-hydrogenase (soluble)\")","NAD","+","HYDROGEN-MOLECULE","<->","NADH","+","PROTON"]
["1.12.1.3-RXN","1.12.1.3","(\"hndD\" \"hndC\" \"hndB\" \"hndA\" \"hydD\" \"hydC\" \"hydB\" \"hydA\")","(\"sulfhydrogenase\" \"NADP-dependent hydrogenase\")","NADP","+","HYDROGEN-MOLECULE","<->","NADPH","+","PROTON"]
["RXN-12215","1.12.1.4","(\"hydA\" \"hydB\" \"hydC\")","(\"bifurcating [FeFe]-hydrogenase (soluble)\")","NAD","+",2,"an oxidized ferredoxin","+",2,"HYDROGEN-MOLECULE","<--","NADH","+",2,"a reduced ferredoxin","+",5,"PROTON"]
["CYTOCHROME-C3-HYDROGENASE-RXN","1.12.2.1",null,null,"an oxidized cytochrome <i>c<sub>3</sub></i>","+",2,"HYDROGEN-MOLECULE","<=>","a reduced cytochrome <i>c<sub>3</sub></i>","+",2,"PROTON"]
["1.12.5.1-RXN","1.12.5.1",null,null,"a menaquinone","+","HYDROGEN-MOLECULE","<=>","a menaquinol"]
["HYDROG-RXN","1.12.7.2","(\"echA\" \"echB\" \"echC\" \"echD\" \"echE\" \"echF\" \"echF\" \"echE\" \"echD\" \"echC\" \"echB\" \"echA\" \"mbhN\" \"mbhM\" \"mbhL\" \"mbhK\" \"mbhJ\" \"mbhI\" \"mbhH\" \"mbhG\" \"mbhF\" \"mbhE\" \"mbhD\" \"mbhC\" \"mbhB\" \"mbhA\" \"HydA\")","(\"Fe hydrogenase\" \"Mbh hydrogenase\" \"ech hydrogenase\" \"ech hydrogenase\")","an oxidized ferredoxin","+","HYDROGEN-MOLECULE","<--","a reduced ferredoxin","+",2,"PROTON"]
["COENZYME-F420-HYDROGENASE-RXN","1.12.98.1","(\"frhA\" \"frhB\" \"frhG\")","(\"factor F<sub>420</sub>-reducing hydrogenase\")","OX-COENZYME-F420","+","HYDROGEN-MOLECULE","+","PROTON","<=>","RED-COENZYME-F420"]
["H2-METHYLENE-THMPT-DEHYDRO-RXN","1.12.98.2","(\"hmd\")","(\"H<SUB>2</SUB>-forming methylene-H<SUB>4</SUB>MPT dehydrogenase\")","METHENYLTETRAHYDROMETHANOPTERIN","+","HYDROGEN-MOLECULE","<->","METHYLENETETRAHYDROMETHANOPTERIN","+","PROTON"]
["RXN-7733","1.12.98.3","(\"vhoA\" \"vhoC\" \"vhoG\")","(\"F<sub>420</sub> non-reducing hydrogenase I\")","CPD-7323","+","HYDROGEN-MOLECULE","-->","DIHYDROMETHANOPHENAZINE"]
["RXN0-4141","1.12.99.6","(\"hoxZ\" \"hoxK\" \"hoxG\" \"hupL\" \"hupS\" \"cooH\" \"cooU\" \"cooX\" \"cooL\" \"cooK\" \"cooM\")","(\"carbon monoxide induced hydrogenase\" \"uptake hydrogenase\" \"[NiFe]-hydrogenase (membrane bound)\")","an oxidized electron acceptor","+","HYDROGEN-MOLECULE","<->","a reduced electron acceptor"]
["RXN0-5256","1.12.99.6","(\"hyaA\" \"hyaB\" \"hyaC\" \"hybA\" \"hybB\" \"hybO\" \"hybC\")","(\"hydrogenase 2\" \"hydrogenase 1\")","a menaquinone","+","HYDROGEN-MOLECULE","+",2,"PROTON","-->","a menaquinol","+",2,"PROTON"]
["RXN-4121","1.13.11.-","(\"AT3G01420\")","(\"fatty acid &alpha;-dioxygenase\" \"fatty aldehyde dehydrogenase [multifunctional]\")","a 2,3,4-saturated fatty acid","+","OXYGEN-MOLECULE","-->","a 2(R)-hydroperoxy fatty acid"]
["RXN-11748","1.13.11.-","(\"AY323951\")","(\"salicylate 1,2-dioxygenase\")","CPD-110","+","OXYGEN-MOLECULE","<=>","2-oxohepta--3,5-dienedioate","+","PROTON"]
["RXN-664","1.13.11.-","(\"cmtAa\" \"cmtAb\" \"cmtAc\" \"cmtAd\")","(\"<I>p</I>-cumate 2,3-dioxygenase\")","CPD-1004","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<->","CPD-1005","+","NAD"]
["RXN-666","1.13.11.-","(\"cmtC\")","(\"2,3-dihydroxy-<I>p</I>-cumate dioxygenase\")","CPD-1006","+","OXYGEN-MOLECULE","<->","CPD-1007","+","PROTON"]
["R607-RXN","1.13.11.-","(\"dbfB\")","(\"2,2',3-trihydroxybiphenyl dioxygenase\")","CPD-927","+","OXYGEN-MOLECULE","-->","CPD-928","+",2,"PROTON"]
["R604-RXN","1.13.11.-","(\"dbfB\")","(\"2,2',3-trihydroxy-biphenyl dioxygenase\")","CPD-923","+","OXYGEN-MOLECULE","-->","CPD-924"]
["RXN-8460","1.13.11.-","(\"DODA\")","(\"4,5-DOPA-dioxygenase\")","L-DIHYDROXY-PHENYLALANINE","+","OXYGEN-MOLECULE","-->","4,5-<i>seco</i>-dopa","+","PROTON"]
["RXN-8497","1.13.11.-","(\"LOX1\" \"lox1-St-2\" \"r9-LOX1\")","(\"9<i>S</i>-lipoxygenase 1\" \"13<i>S</i>/9<i>S</i> lipoxygenase\" \"9<i>S</i>-lipoxygenase\")","LINOLENIC_ACID","+","OXYGEN-MOLECULE","-->","(9S,10E,12Z,15Z)-9-hydroperoxy-10,12,15-octadecadienoate"]
["RXN-12760","1.13.11.-","(\"NspLOX\")","(\"linolenate 9<i>R</i>-lipoxygenase\")","LINOLEIC_ACID","+","OXYGEN-MOLECULE","<=>","(9R,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate"]
["RXN-11899","1.13.11.-","(\"Rco1\")","(\"resveratrol cleavage oxygenase\")","<i>trans</i>-resveratrol","+","OXYGEN-MOLECULE","-->","CPD-7616","+","4-HYDROXYBENZALDEHYDE"]
["3SC23OALCAL-RXN","1.13.11.-",null,"(\"3-sulfocatechol 2,3-dioxygenase\")","3-SULFOCATECHOL","+","OXYGEN-MOLECULE","<->","a sulfo-aldehyde intermediate"]
["RXN-644","1.13.11.-",null,null,"CPD-982","+","OXYGEN-MOLECULE","-->","CPD-983","+","PROTON"]
["CATECHOL-12-DIOXYGENASE-RXN","1.13.11.1","(\"catA\" \"salD\" \"catA\")","(\"catechol-1,2-dioxygenase\" \"4-methylcatechol 1,2-dioxygenase [multifunctional]\" \"catechol 1,2-dioxygenase\")","CATECHOL","+","OXYGEN-MOLECULE","-->","CIS-CIS-MUCONATE","+",2,"PROTON"]
["1.13.11.10-RXN","1.13.11.10",null,null,"CPD-1080","+","OXYGEN-MOLECULE","<=>","CPD-156","+",2,"PROTON"]
["TRYPTOPHAN-23-DIOXYGENASE-RXN","1.13.11.11","(\"kynA\" \"BNA2\" \"TDO2\")","(\"tryptophan 2,3-dioxygenase\" \"tryptophan 2,3-dioxygenase\" \"tryptophan dioxygenase\" \"tryptophan dioxygenase\" \"tryptophan dioxygenase\" \"tryptophan dioxygenase\")","TRP","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","N-FORMYLKYNURENINE"]
["RXN-1321","1.13.11.12","(\"LOX2\" \"RLL2\")","(\"lipoxygenase\" \"lipoxygenase\")","LINOLENIC_ACID","+","OXYGEN-MOLECULE","-->","13(S)-hydroperoxy-9(Z),11(E),15(Z)-octadecatrienoate"]
["LIPOXYGENASE-RXN","1.13.11.12","(\"RLL2\")","(\"lipoxygenase\" \"linoleate 13S-lipoxygenase\")","LINOLEIC_ACID","+","OXYGEN-MOLECULE","-->","(9Z,11E)-(13S)-13-hydroperoxyoctadeca-9,11-dienoate"]
["ASCORBATE-23-DIOXYGENASE-RXN","1.13.11.13",null,null,"ASCORBATE","+","OXYGEN-MOLECULE","+","WATER","<=>","L-THREONATE","+","OXALATE","+",2,"PROTON"]
["1.13.11.14-RXN","1.13.11.14",null,null,"2-3-DIHYDROXYBENZOATE","+","OXYGEN-MOLECULE","<=>","CPD-247","+","PROTON"]
["1.13.11.15-RXN","1.13.11.15","(\"hpcB\" \"hpaB\")","(\"3,4-dihydroxyphenylacetate dioxygenase\" \"3,4-dihydroxyphenylacetate dioxygenase\")","CPD-782","+","OXYGEN-MOLECULE","-->","CPD-783","+","PROTON"]
["RXN-12073","1.13.11.16","(\"mhpB\")","(\"2,3-dihydroxyphenylpropionate 1,2-dioxygenase\")","2,3-dihydroxy-<i>trans</i>-cinnamate","+","OXYGEN-MOLECULE","-->","2-hydroxy-6-oxonona-2,4,7-triene-1,9-dioate","+","PROTON"]
["1.13.11.16-RXN","1.13.11.16","(\"mhpB\")","(\"2,3-dihydroxyphenylpropionate 1,2-dioxygenase\")","2-3-DIHYDROXYPHENYL-PROPIONATE","+","OXYGEN-MOLECULE","-->","CPD-157","+","PROTON"]
["INDOLE-23-DIOXYGENASE-RXN","1.13.11.17",null,null,"INDOLE","+","OXYGEN-MOLECULE","<=>","CPD-248"]
["FESGSHTHIO-RXN","1.13.11.18",null,"(\"glutathione-dependent sulfur dioxygenase\" \"glutathione-dependent sulfur dioxygenase\" \"glutathione-dependent sulfur dioxygenase\")","CPD-11281","+","OXYGEN-MOLECULE","+","WATER","-->","GLUTATHIONE","+","SO3","+",2,"PROTON"]
["SULFUR-DIOXYGENASE-RXN","1.13.11.18",null,null,"GLUTATHIONE","+","S<sup>0</sup>","-->","CPD-11281"]
["RXN-8174","1.13.11.18",null,null,"intracellular S<sup>0</sup>","+","GLUTATHIONE","-->","CPD-11281"]
["CYSTEAMINE-DIOXYGENASE-RXN","1.13.11.19",null,null,"CPD-239","+","OXYGEN-MOLECULE","<=>","HYPOTAURINE","+","PROTON"]
["CATECHOL-2-3-DIOXYGENASE-RXN","1.13.11.2","(\"tomB\" \"tbuE\" \"todE\")","(\"3-methylcatechol 2,3-dioxygenase\" \"3-methylcatechol 2,3-dioxygenase\" \"catechol 2,3-dioxygenase\" \"catechol 2,3-dioxygenase\")","CPD-111","+","OXYGEN-MOLECULE","-->","2H6OH2-4DIENOATE","+","PROTON"]
["CATECHOL-23-DIOXYGENASE-RXN","1.13.11.2","(\"xylE\")","(\"catechol 2,3-dioxygenase\" \"catechol 2,3-dioxygenase\")","CATECHOL","+","OXYGEN-MOLECULE","-->","HYDROXYMUCONATE-SALD","+","PROTON"]
["RXN-11219","1.13.11.2",null,null,"4-METHYLCATECHOL","+","OXYGEN-MOLECULE","<=>","CPD-8781","+","PROTON"]
["RXN-11218","1.13.11.2",null,null,"CPD-111","+","OXYGEN-MOLECULE","<=>","CPD-8782","+","PROTON"]
["CYSTEINE-DIOXYGENASE-RXN","1.13.11.20","(\"Cdo1\")","(\"cysteine dioxygenase\")","CYS","+","OXYGEN-MOLECULE","-->","3-SULFINOALANINE","+","PROTON"]
["CAFFEATE-34-DIOXYGENASE-RXN","1.13.11.22",null,null,"CPD-676","+","OXYGEN-MOLECULE","<=>","CPD-1069","+",2,"PROTON"]
["23-DIHYDROXYINDOLE-23-DIOXYGENASE-RXN","1.13.11.23",null,null,"CPD-243","+","OXYGEN-MOLECULE","<=>","ANTHRANILATE","+","CARBON-DIOXIDE","+","PROTON"]
["QUERCETIN-23-DIOXYGENASE-RXN","1.13.11.24","(\"EU126643\" \"yhhW\")","(\"pirin-like protein\" \"quercetin 2,3-dioxygenase\" \"quercetin 2,3-dioxygenase\")","quercetin","+","OXYGEN-MOLECULE","-->","2-PROTOCATECHUOYLPHLOROGLUCINOLCARBOXYLA","+","CARBON-MONOXIDE"]
["1.13.11.25-RXN","1.13.11.25","(\"hsaC\" \"tesB\" \"hsaC\")","(\"3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione 4,5-dioxygenase\" \"3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione 4,5-dioxygenase\" \"3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione 4,5-dioxygenase\")","34-DIHYDROXY-910-SECOANDROSTA-13510","+","OXYGEN-MOLECULE","-->","(1<i>E</i>,2<i>Z</i>)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1","(10),2-dien-4-oate","+","PROTON"]
["PEPTIDE-TRYPTOPHAN-23-DIOXYGENASE-RXN","1.13.11.26",null,null,"a [protein]-L-tryptophan","+","OXYGEN-MOLECULE","<=>","a [protein]-<i>N</i>-formyl-L-kynurenine"]
["RXN-10815","1.13.11.27","(\"HPD\")","(\"4-hydroxyphenylpyruvate dioxygenase\")","keto-phenylpyruvate","+","OXYGEN-MOLECULE","-->","CPD-11495","+","CARBON-DIOXIDE"]
["4-HYDROXYPHENYLPYRUVATE-DIOXYGENASE-RXN","1.13.11.27","(\"PDS1\" \"HPD\" \"slr0090\")","(\"4-hydroxyphenylpyruvate dioxygenase\" \"4-hydroxyphenylpyruvate dioxygenase\" \"4-hydroxyphenylpyruvate dioxygenase\" \"4-hydroxyphenylpyruvate dioxygenase\")","P-HYDROXY-PHENYLPYRUVATE","+","OXYGEN-MOLECULE","-->","CARBON-DIOXIDE","+","HOMOGENTISATE"]
["1.13.11.28-RXN","1.13.11.28",null,null,"2-3-DIHYDROXYBENZOATE","+","OXYGEN-MOLECULE","<=>","CPD-240","+",2,"PROTON"]
["STIZOLOBATE-SYNTHASE-RXN","1.13.11.29",null,null,"L-DIHYDROXY-PHENYLALANINE","+","OXYGEN-MOLECULE","<=>","4,5-<i>seco</i>-dopa","+","PROTON"]
["PROTOCATECHUATE-34-DIOXYGENASE-RXN","1.13.11.3","(\"pcaH\" \"pcaG\" \"pcaG2\" \"pcaH2\")","(\"protocatechuate 3,4-dioxygenase type II\" \"protocatechuate 3,4-dioxygenase\")","3-4-DIHYDROXYBENZOATE","+","OXYGEN-MOLECULE","-->","CPD-245","+",2,"PROTON"]
["RXN-11861","1.13.11.3","(\"pcaH\" \"pcaG\")","(\"protocatechuate 3,4-dioxygenase\")","CPD-183","+","OXYGEN-MOLECULE","-->","CPD-184","+","WATER","+","PROTON"]
["STIZOLOBINATE-SYNTHASE-RXN","1.13.11.30","(\"LmbB1\")","(\"L-dopa 2,3-dioxygenase\")","L-DIHYDROXY-PHENYLALANINE","+","OXYGEN-MOLECULE","-->","2,3-<i>seco</i>-dopa","+","PROTON"]
["ARACHIDONATE-12-LIPOXYGENASE-RXN","1.13.11.31",null,null,"ARACHIDONIC_ACID","+","OXYGEN-MOLECULE","<=>","5Z8Z10E14Z-12S-12-HYDROPEROXYICOS"]
["ARACHIDONATE-15-LIPOXYGENASE-RXN","1.13.11.33",null,null,"ARACHIDONIC_ACID","+","OXYGEN-MOLECULE","<=>","5Z8Z11Z13E-15S-15-HYDROPEROXYICOS"]
["RXN-8647","1.13.11.34","(\"ALOX5\")","(\"arachidonate 5-lipoxygenase\")","6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6","-->","leukotriene A<sub>4</sub>","+","WATER"]
["ARACHIDONATE-5-LIPOXYGENASE-RXN","1.13.11.34","(\"ALOX5\")","(\"arachidonate 5-lipoxygenase\")","ARACHIDONIC_ACID","+","OXYGEN-MOLECULE","-->","6E8Z11Z14Z-5S-5-HYDROPEROXYCOSA-6"]
["PYROGALLOL-12-OXYGENASE-RXN","1.13.11.35",null,null,"PYROGALLOL","+","OXYGEN-MOLECULE","<=>","(2<i>Z</i>)-5-oxohex-2-enedioate","+",2,"PROTON"]
["CHLORIDAZON-CATECHOL-DIOXYGENASE-RXN","1.13.11.36",null,null,"5-AMINO-4-CHLORO-2-23-DIHYDROXYPHENYL","+","OXYGEN-MOLECULE","<=>","5-AMINO-4-CHLORO-2-2-HYDROXYMUCONOYL-3","+",2,"PROTON"]
["HYDROXYQUINOL-12-DIOXYGENASE-RXN","1.13.11.37","(\"npcC\")","(\"hydroxyquinol 1,2-dioxygenase\")","CPD-8130","+","OXYGEN-MOLECULE","-->","3-HYDROXY-CISCIS-MUCONATE","+",2,"PROTON"]
["1.13.11.38-RXN","1.13.11.38",null,null,"HYDROXYNAPHTHOATE","+","OXYGEN-MOLECULE","<=>","CPD-241","+","PROTON"]
["BIPHENYL-23-DIOL-12-DIOXYGENASE-RXN","1.13.11.39","(\"bphC1\")","(\"2,3-dihydroxybiphenyl 1,2-dioxygenase\")","BIPHENYL-23-DIOL","+","OXYGEN-MOLECULE","-->","CPD-613","+","PROTON"]
["RXN-11542","1.13.11.39","(\"carBb\" \"carBa\")","(\"2'-aminobiphenyl-2,3-diol dioxygenase complex\")","2'-aminobiphenyl-2,3-diol","+","OXYGEN-MOLECULE","-->","(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate","+","PROTON"]
["GENTISATE-12-DIOXYGENASE-RXN","1.13.11.4","(\"nagI\" \"sdgD\")","(\"gentisate 1,2-dioxygenase\" \"gentisate 1,2-dioxygenase\" \"gentisate 1,2-dioxygenase\")","CPD-633","+","OXYGEN-MOLECULE","-->","CPD-1070","+","PROTON"]
["ARACHIDONATE-8-LIPOXYGENASE-RXN","1.13.11.40",null,null,"ARACHIDONIC_ACID","+","OXYGEN-MOLECULE","<=>","5Z9E11Z14Z-8R-8-HYDROPEROXYICOSA-TETRAEN"]
["1.13.11.41-RXN","1.13.11.41",null,null,"CPD-242","+","OXYGEN-MOLECULE","<=>","FORMATE","+","4-hydroxybenzoate","+",2,"PROTON"]
["LIGNOSTILBENE-ALPHA-BETA-DIOXYGENASE-RXN","1.13.11.43",null,null,"12-BIS4-HYDROXY-3-METHOXYPHENYLETHYLE","+","OXYGEN-MOLECULE","<=>",2,"VANILLIN"]
["1.13.11.45-RXN","1.13.11.45",null,null,"LINOLEIC_ACID","+","OXYGEN-MOLECULE","<=>","CPD-7114"]
["1.13.11.46-RXN","1.13.11.46",null,null,"P-HYDROXY-PHENYLPYRUVATE","+","OXYGEN-MOLECULE","<=>","CARBON-DIOXIDE","+","4-HYDROXYMANDELATE"]
["1.13.11.47-RXN","1.13.11.47",null,null,"3-HYDROXY-1H-QUINOLIN-4-ONE","+","OXYGEN-MOLECULE","<=>","CARBON-MONOXIDE","+","N-FORMYLANTHRANILATE"]
["1.13.11.48-RXN","1.13.11.48",null,null,"3-HYDROXY-2-METHYL-1H-QUINOLIN-4-ONE","+","OXYGEN-MOLECULE","<=>","CARBON-MONOXIDE","+","N-ACETYLANTHRANILATE"]
["1.13.11.49-RXN","1.13.11.49","(\"cld\" \"cld\")","(\"chlorite dismutase\" \"chlorite dismutase\")","CL-","+","OXYGEN-MOLECULE","<--","CHLORITE"]
["HOMOGENTISATE-12-DIOXYGENASE-RXN","1.13.11.5","(\"HGD\" \"hmgA\" \"hmgA\")","(\"homogentisate oxygenase\" \"homogentisate dioxygenase\" \"homogentisate 1,2-dioxygenase\")","HOMOGENTISATE","+","OXYGEN-MOLECULE","-->","4-MALEYL-ACETOACETATE","+","PROTON"]
["RXN-12017","1.13.11.50","(\"dke1\")","(\"acetylacetone-cleaving enzyme\")","CPD-8879","+","OXYGEN-MOLECULE","<=>","ACET","+","METHYL-GLYOXAL","+","PROTON"]
["RXN-698","1.13.11.51","(\"NCED3\" \"NCED2\" \"NCED6\" \"NCED9\")","(\"9-<i>cis</i>-epoxycarotenoid dioxygenase\" \"9-<i>cis</i>-epoxycarotenoid dioxygenase\" \"9-<i>cis</i>-epoxycarotenoid dioxygenase\" \"9-<i>cis</i>-epoxycarotenoid dioxygenase\")","CPD-7424","+","OXYGEN-MOLECULE","-->","CPD-7279","+","(3<i>S</i>,5<i>R</i>,6<i>R</i>)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-&beta;-caroten-12'-al"]
["RXN-7973","1.13.11.51",null,null,"a 9-<i>cis</i>-epoxycarotenoid","+","OXYGEN-MOLECULE","<=>","CPD-7279","+","a 12'-apo-carotenal"]
["RXN-7974","1.13.11.51",null,null,"CPD-7196","+","OXYGEN-MOLECULE","<=>","CPD-7279","+","CPD-7280"]
["RXN-8665","1.13.11.52","(\"INDO\")","(\"indoleamine 2,3-dioxygenase\")","TRP","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","N-FORMYLKYNURENINE"]
["RXN-8664","1.13.11.52",null,null,"D-TRYPTOPHAN","+","OXYGEN-MOLECULE","<=>","CPD-10488"]
["R146-RXN","1.13.11.53","(\"masB\" \"ARD1\")","(\"acireductone dioxygenase [iron(II)-requiring]\" \"acireductone dioxygenase [Ni(II)-requiring]\")","CPD-85","+","OXYGEN-MOLECULE","-->","3-<i>S</i>-methylmercaptopropionate","+","FORMATE","+","CARBON-MONOXIDE","+","PROTON"]
["R147-RXN","1.13.11.54","(\"masB\" \"ARD1\")","(\"acireductone dioxygenase [iron(II)-requiring]\" \"acireductone dioxygenase [Ni(II)-requiring]\")","CPD-85","+","OXYGEN-MOLECULE","-->","CPD-479","+","FORMATE","+","PROTON"]
["1.13.11.55-RXN","1.13.11.55",null,null,4,"S<sup>0</sup>","+",4,"WATER","+","OXYGEN-MOLECULE","<=>",2,"HS","+",2,"SO3","+",4,"PROTON"]
["RXN-8612","1.13.11.56","(\"nahC\")","(\"1,2-dihydroxynaphthalene dioxygenase\")","naphthalene-1,2-diol","+","OXYGEN-MOLECULE","-->","CPDN-384","+","PROTON"]
["GALLATE-DIOXYGENASE-RXN","1.13.11.57","(\"PmdA\" \"PmdB\" \"desB\" \"galA\")","(\"gallate dioxygenase\" \"gallate dioxygenase\" \"protocatechuate 4,5-dioxygenase\")","CPD-183","+","OXYGEN-MOLECULE","-->","(1<i>E</i>)-4-oxobut-1-ene-1,2,4-tricarboxylate","+",2,"PROTON"]
["RXN-8495","1.13.11.58","(\"LOX1\" \"lox1-St-2\" \"r9-LOX1\" \"LOX2\" \"LOX1\")","(\"9<i>S</i>-lipoxygenase\" \"9<i>S</i>-lipoxygenase\" \"9<i>S</i>-lipoxygenase 1\" \"13<i>S</i>/9<i>S</i> lipoxygenase\" \"9<i>S</i>-lipoxygenase\")","LINOLEIC_ACID","+","OXYGEN-MOLECULE","-->","(9S,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate"]
["RXN-11989","1.13.11.59","(\"CAO-2\")","(\"carotenoid oxygenase\")","CPD-7953","+","OXYGEN-MOLECULE","-->","4'-<i>apo</i>-&beta;,&psi;-caroten-4'-al","+","PRENAL"]
["1.13.11.6-RXN","1.13.11.6","(\"BNA1\" \"nbaC\" \"HAAO\" \"nbaC\")","(\"3-hydroxyanthranilate 3,4-dioxygenase\" \"3-hydroxyanthranilate 3,4-dioxygenase\" \"3-hydroxyanthranilate 3,4-dioxygenase\" \"3-hydroxyanthranilate 3,4-dioxygenase\" \"3-hydroxyanthranilate 3,4-dioxygenase\")","3-HYDROXY-ANTHRANILATE","+","OXYGEN-MOLECULE","-->","2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI","+","PROTON"]
["RXN-12756","1.13.11.60","(\"ppoC\")","(\"linoleate 10<i>R</i>-lipoxygenase\")","LINOLEIC_ACID","+","OXYGEN-MOLECULE","<=>","(8R,9Z,12Z)-8-hydroperoxy-9,12-octadecadienoate"]
["RXN-12759","1.13.11.61","(\"NspLOX\")","(\"linolenate 9<i>R</i>-lipoxygenase\")","LINOLENIC_ACID","+","OXYGEN-MOLECULE","<=>","(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate"]
["RXN-12761","1.13.11.62","(\"ppoC\")","(\"linoleate 10<i>R</i>-lipoxygenase\")","LINOLEIC_ACID","+","OXYGEN-MOLECULE","<=>","(8E,10R,12Z)-10-hydroperoxyoctadeca-8,12-dienoate"]
["METHYLGALLATE-RXN","1.13.11.8","(\"PmdA\" \"PmdB\" \"desZ\" \"ligB\" \"ligA\")","(\"protocatechuate 4,5-dioxygenase\" \"3-<i>O</i>-methylgallate 3,4-dioxygenase\" \"protocatechuate 4,5-dioxygenase\")","CPD-721","+","OXYGEN-MOLECULE","-->","CPD-184","+","METOH","+","PROTON"]
["PROTOCATECHUATE-45-DIOXYGENASE-RXN","1.13.11.8","(\"PmdA\" \"PmdB\" \"ligB\" \"ligA\")","(\"protocatechuate 4,5-dioxygenase\" \"protocatechuate 4,5-dioxygenase\")","3-4-DIHYDROXYBENZOATE","+","OXYGEN-MOLECULE","-->","CPD-87","+","PROTON"]
["RXN-10425","1.13.11.8","(\"PmdA\" \"PmdB\")","(\"protocatechuate 4,5-dioxygenase\")","CPD-11222","+","OXYGEN-MOLECULE","-->","CPD-11223","+","PROTON"]
["1.13.11.9-RXN","1.13.11.9","(\"nicX\")","(\"2,5-dihydroxypyridine dioxygenase\" \"2,5-dihydroxypyridine dioxygenase\")","2-5-DIHYDROXYPYRIDINE","+","OXYGEN-MOLECULE","-->","CPD-12278","+","PROTON"]
["RXN-8236","1.13.12.-","(\"LCD\")","(\"lycopene cleavage oxygenase\")","CPD1F-114","+",2,"OXYGEN-MOLECULE","-->",2,"6-methyl-5-hepten-2-one","+","CPD-7968"]
["ARGININE-2-MONOOXYGENASE-RXN","1.13.12.1",null,"(\"L-arginine decarboxyoxidase\" \"arginine 2-monooxygenase\")","ARG","+","OXYGEN-MOLECULE","-->","4-GUANIDO-BUTYRAMIDE","+","CARBON-DIOXIDE","+","WATER"]
["1.13.12.12-RXN","1.13.12.12",null,null,"8-APO-BETA-CAROTENOL","+","OXYGEN-MOLECULE","<=>","14-APO-BETA-CAROTENAL","+","CPD-10731"]
["RXN-3361","1.13.12.13",null,null,"OPLOPHORUS-LUCIFERIN","+","OXYGEN-MOLECULE","<=>","h&nu;","+","OXIDIZED-OPLOPHORUS-LUCIFERIN","+","CARBON-DIOXIDE"]
["RXN-9773","1.13.12.15",null,"(\"3,4-dihydroxyphenylalanine oxidative deaminase\")",2,"L-DIHYDROXY-PHENYLALANINE","+","OXYGEN-MOLECULE","<=>",2,"34-DIHYDROXYPHENYLPYRUVATE","+",2,"AMMONIA","+",2,"PROTON"]
["2-NITROPROPANE-DIOXYGENASE-RXN","1.13.12.16","(\"ncd-2\" \"2-NPD\")","(\"nitronate monooxygenase\" \"nitronate monooxygenase\")","CPD-320","+","OXYGEN-MOLECULE","<->","ACETALD","+","NITRITE","+","[unspecified degradation products]"]
["RXN-10845","1.13.12.17","(\"rebP\" \"rebC\")","(\"flavin-dependent monooxygenase RebC\" \"P450 oxygenase RebP\")","CPD-11754","+",4,"NADH","+",4,"OXYGEN-MOLECULE","+",6,"PROTON","-->","CPD-11755","+",2,"CARBON-DIOXIDE","+",4,"NAD","+",6,"WATER"]
["RXN-12115","1.13.12.18",null,null,"reduced dinoflagellate luciferin","+","OXYGEN-MOLECULE","<=>","oxidized dinoflagellate luciferin","+","h&nu;","+","WATER","+","PROTON"]
["RXN-12538","1.13.12.19","(\"efe\")","(\"2-oxoglutarate-dependent ethylene/succinate-forming enzyme\")","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","ETHYLENE-CMPD","+",3,"CARBON-DIOXIDE","+","WATER"]
["LYSINE-2-MONOOXYGENASE-RXN","1.13.12.2","(\"davB\")","(\"L-lysine monooxygenase\")","LYS","+","OXYGEN-MOLECULE","-->","5-AMINOPENTANAMIDE","+","CARBON-DIOXIDE","+","WATER"]
["TRYPTOPHAN-2-MONOOXYGENASE-RXN","1.13.12.3","(\"iaaM\" \"tms1\")","(\"tryptophan 2'-monooxygenase\" \"tryptophan 2-monooxygenase\")","TRP","+","OXYGEN-MOLECULE","-->","CPD-237","+","CARBON-DIOXIDE","+","WATER"]
["LACTATE-2-MONOOXYGENASE-RXN","1.13.12.4",null,null,"L-LACTATE","+","OXYGEN-MOLECULE","<=>","ACET","+","CARBON-DIOXIDE","+","WATER"]
["RENILLA-LUCIFERIN-2-MONOOXYGENASE-RXN","1.13.12.5","(\"Renilla-type luciferase\")","(\"renilla-luciferin 2-monooxygenase\")","RENILLA-LUCIFERIN","+","OXYGEN-MOLECULE","<=>","h&nu;","+","OXIDIZED-LUCIFERIN","+","CARBON-DIOXIDE"]
["CYPRIDINA-LUCIFERIN-2-MONOOXYGENASE-RXN","1.13.12.6",null,null,"CYPRIDINA-LUCIFERIN","+","OXYGEN-MOLECULE","<=>","h&nu;","+","OXIDIZED-CYPRIDINA-LUCIFERIN","+","CARBON-DIOXIDE"]
["1.13.12.7-RXN","1.13.12.7","(\"luciferase\" \"G-14736\")","(\"luciferin 4-monooxygenase\" \"luciferin 4-monooxygenase\")","PHOTINUS-LUCIFERIN","+","ATP","+","OXYGEN-MOLECULE","<=>","h&nu;","+","OXIDIZED-PHOTINUS-LUCIFERIN","+","CARBON-DIOXIDE","+","PPI","+","AMP","+","PROTON"]
["WATASEMIA-LUCIFERIN-2-MONOOXYGENASE-RXN","1.13.12.8",null,null,"LUCIFERIN","+","OXYGEN-MOLECULE","<=>","h&nu;","+","CARBON-DIOXIDE","+","OXIDIZED-WATASEMIA-LUCIFERIN"]
["PHENYLALANINE-2-MONOOXYGENASE-RXN","1.13.12.9",null,null,"PHE","+","OXYGEN-MOLECULE","<=>","CPD-238","+","CARBON-DIOXIDE","+","WATER"]
["MYO-INOSITOL-OXYGENASE-RXN","1.13.99.1","(\"MIOX4\" \"MIOX1\" \"MIOX2\")","(\"<i>myo</i>-inositol oxygenase\" \"<i>myo</i>-inositol oxygenase\" \"<i>myo</i>-inositol oxygenase\")","MYO-INOSITOL","+","OXYGEN-MOLECULE","-->","GLUCURONATE","+","WATER","+","PROTON"]
["RXN-5423","1.13.99.3",null,"(\"tryptophan side chain oxidase / tryptophan 2'-dioxygenase\")","CPD-341","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","INDOLE-3-GLYCOL","+","WATER"]
["RXN-5422","1.13.99.3",null,"(\"tryptophan side chain oxidase / tryptophan 2'-dioxygenase\")","INDOLE_ACETALDEHYDE","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","3-INDOLYLGLYCOLALDEHYDE","+","WATER"]
["RXN-5421","1.13.99.3",null,"(\"tryptophan side chain oxidase / tryptophan 2'-dioxygenase\")","INDOLE_ACETATE_AUXIN","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","INDOLE-3-GLYCOLATE","+","WATER"]
["RXN-5443","1.13.99.3",null,"(\"tryptophan side chain oxidase / tryptophan 2'-dioxygenase\")","INDOLE-3-GLYCOL","-->","INDOLE-3-KETOL","+",2,"PROTON"]
["RXN-5441","1.13.99.3",null,"(\"tryptophan side chain oxidase / tryptophan 2'-dioxygenase\")","INDOLE-3-GLYCOLATE","-->","INDOLE-3-GLYOXYLATE","+",2,"PROTON"]
["TRYPTOPHAN-2-DIOXYGENASE-RXN","1.13.99.3",null,"(\"tryptophan side chain oxidase / tryptophan 2'-dioxygenase\")","TRP","+","OXYGEN-MOLECULE","-->","3-INDOLYLGLYCOLALDEHYDE","+","AMMONIA","+","CARBON-DIOXIDE"]
["RXN-5402","1.13.99.3",null,"(\"tryptophan side chain oxidase / tryptophan 2'-dioxygenase\")","TRP","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","INDOLE_ACETALDEHYDE","+","AMMONIA","+","CARBON-DIOXIDE","+","WATER"]
["RXN-11260","1.14.-.-","(\"At1G74540\")","(\"CYP98A8\")","CPD-12212","+",3,"a reduced electron acceptor","+",3,"OXYGEN-MOLECULE","-->","CPD-12213","+",3,"an oxidized electron acceptor","+",3,"WATER"]
["RXN-11262","1.14.-.-","(\"At1G74540\")","(\"CYP98A8\")","CPD-12214","+",3,"a reduced electron acceptor","+",3,"OXYGEN-MOLECULE","-->","CPD-11667","+",3,"an oxidized electron acceptor","+",3,"WATER"]
["R421-RXN","1.14.-.-","(\"camA\" \"camB\" \"camC\")","(\"camphor 5-monooxygenase\")","CPD-743","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-744","+","NAD","+","WATER"]
["R424-RXN","1.14.-.-","(\"camA\" \"camB\" \"camC\")","(\"camphor 5-monooxygenase\")","CPD-745","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-746","+","NAD","+","WATER"]
["R423-RXN","1.14.-.-","(\"camP\")","(\"camphor 1,2-monooxygenase\")","CPD-743","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-745","+","NAD","+","WATER"]
["R422-RXN","1.14.-.-","(\"camP\")","(\"camphor 1,2-monooxygenase\")","CPD-744","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-746","+","NAD","+","WATER"]
["RXN-9243","1.14.-.-","(\"clk-1\" \"PA0655\")","(\"5-demethoxyubiquinol hydroxylase\" \"5-demethoxyubiquinol hydroxylase\")","6-methoxy-3-methyl-2-<i>all-trans</i>-nonaprenyl-1,4-benzoquinol","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7158","+","an oxidized electron acceptor","+","WATER"]
["RXN-9236","1.14.-.-","(\"COQ7\")","(\"5-demethoxyubiquinol hydroxylase\")","6-methoxy-3-methyl-2-<i>all-trans</i>-decaprenyl-1,4-benzoquinol","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-9873","+","an oxidized electron acceptor","+","WATER"]
["RXN3O-75","1.14.-.-","(\"COQ7\")","(\"5-demethoxyubiquinol hydroxylase\")","6-methoxy-3-methyl-2-<i>all-trans</i>-hexaprenyl-1,4-benzoquinol","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","3-demethylubiquinol-6","+","an oxidized electron acceptor","+","WATER"]
["RXN-11388","1.14.-.-","(\"CYP714D1\")","(\"gibberellin 16&alpha;, 17-epoxidase\")","CPD1F-134","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-12354","+","NAD(P)+","+","WATER"]
["RXN-11385","1.14.-.-","(\"CYP714D1\")","(\"gibberellin 16&alpha;, 17-epoxidase\")","CPD1F-137","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-12351","+","NAD(P)+","+","WATER"]
["RXN-11387","1.14.-.-","(\"CYP714D1\")","(\"gibberellin 16&alpha;, 17-epoxidase\")","CPD1F-95","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-12353","+","NAD(P)+","+","WATER"]
["RXN-774","1.14.-.-","(\"CYP90A1\")","(\"23&alpha; hydroxylase\")","CPD-712","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-715","+","WATER"]
["RXN-716","1.14.-.-","(\"CYP90A1\")","(\"23&alpha; hydroxylase\")","CPD-714","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-716","+","an oxidized electron acceptor","+","WATER"]
["RXN-719","1.14.-.-","(\"CYP90C1\" \"CYP90D1\")","(\"6-deoxotyphasterol C-23 hydroxylase [multifunctional]\" \"3-epi-6-deoxocathasterone C-23 hydroxylase [multifunctional]\")","CPD-719","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-634","+","an oxidized electron acceptor","+","WATER"]
["FLUORENE-OXYGENASE-RXN","1.14.-.-","(\"nahAd\" \"nahAc\" \"nahAb\" \"nahAa\")","(\"naphthalene 1,2-dioxygenase multicomponent enzyme\")","FLUORENE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","9FLUORENOL","+","NAD","+","WATER"]
["RXN-2482","1.14.-.-","(\"nahAd\" \"nahAc\" \"nahAb\" \"nahAa\")","(\"naphthalene 1,2-dioxygenase multicomponent enzyme\")","FLUORENE","+",2,"NADH","+","OXYGEN-MOLECULE","-->","3-4DH3-4DHFLUORENE","+",2,"NAD"]
["RXN-7624","1.14.-.-","(\"P450-2\")","(\"gibberellin 20-oxidase\")","CPD1F-95","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD1F-134","+","CARBON-DIOXIDE","+","NADP","+",4,"PROTON"]
["RXN-7619","1.14.-.-","(\"P450-2\")","(\"gibberellin 20-oxidase\")","CPD-6228","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD1F-137","+","NADP","+","CARBON-DIOXIDE","+",4,"PROTON"]
["RXN3O-1380","1.14.-.-","(\"SUR2\" \"AT1G14290\" \"AT1G69640\")","(\"sphinganine 4-hydroxylase\" \"sphinganine 4-hydroxylase\" \"sphinganine 4-hydroxylase\" \"dihydrosphingosine C-4 hydroxylase\")","a sphinganine (C18)","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","PHYTOSPINGOSINE","+","NADP","+","WATER"]
["OCTAPRENYL-METHYL-METHOXY-BENZOQ-OH-RXN","1.14.-.-","(\"ubiF\")","(\"2-octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone hydroxylase\")","6-methoxy-3-methyl-2-<i>all-trans</i>-octaprenyl-1,4-benzoquinol","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","OCTAPRENYL-METHYL-OH-METHOXY-BENZQ","+","an oxidized electron acceptor","+","WATER"]
["RXN-12828","1.14.-.-",null,null,"CPD-4721","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-4741","+","an oxidized electron acceptor","+","WATER"]
["RXN-4845","1.14.-.-",null,null,"CPD-4743","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-4744","+","an oxidized electron acceptor","+","WATER"]
["RXN-713","1.14.-.-",null,null,"CPD-710","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-711","+","an oxidized electron acceptor","+","WATER"]
["RXN-8737","1.14.-.-",null,null,"CPD-8958","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8959","+","NADP","+","WATER"]
["RXN-11704","1.14.-.-",null,null,"salicylate 2-O-&beta;-D-glucoside","-->","2,5-dihydroxybenzoate 2-O-&beta;-D-glucoside"]
["RXN-7785","1.14.11.-","(\"ans\")","(\"anthocyanidin synthase\")","CPD-7088","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-7090","+","CARBON-DIOXIDE","+","SUC","+",2,"WATER","+","PROTON"]
["RXN-12349","1.14.11.-","(\"At3G13610\" \"JF799117\")","(\"4-coumaroyl 2'-hydroxylase\" \"feruloyl-CoA 6'-hydroxylase\")","FERULOYL-COA","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","6'-hydroxyferuloyl-CoA","+","SUC","+","CARBON-DIOXIDE"]
["LEUCPEL-RXN","1.14.11.-","(\"AT4g22880\")","(\"anthocyanidin synthase\" \"anthocyanidin synthase\")","LEUCOPELARGONIDIN-CMPD","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","+","PROTON","-->","PELARGONIDIN-CMPD","+","SUC","+","CARBON-DIOXIDE","+",2,"WATER"]
["RXN-602","1.14.11.-","(\"AT4g22880\")","(\"anthocyanidin synthase\")","CPD-590","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-591","+","SUC","+","CARBON-DIOXIDE","+",2,"WATER","+","PROTON"]
["RXN-7634","1.14.11.-","(\"DES\")","(\"gibberellin 2&alpha;-hydroxylase / gibberellin 1,2-desaturase\")","CPD1F-134","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-6984","+","an oxidized electron acceptor","+","WATER"]
["RXN-12008","1.14.11.-","(\"dhpA\")","(\"2-hydroxyethylphosphonate 1-hydroxylase\")","CPD-9466","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","1,2-dihydroxyethylphosphonate","+","SUC","+","CARBON-DIOXIDE"]
["RXN1F-162","1.14.11.-","(\"GA20ox\" \"GA20ox1\" \"GA20ox2\" \"GA20ox3\" \"GA20ox\" \"GA20ox1D\" \"GA20ox2\")","(\"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\")","CPD1F-95","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","GA<sub>15</sub> (open lactone form)","+","CARBON-DIOXIDE","+","SUC"]
["RXN1F-163","1.14.11.-","(\"GA20ox\" \"GA20ox1\" \"GA20ox2\" \"GA20ox3\" \"GA20ox\" \"GA20ox1D\" \"GA20ox2\")","(\"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\")","GA<sub>15</sub> (open lactone form)","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD1F-120","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN1F-167","1.14.11.-","(\"GA20ox\" \"GA20ox3\" \"GA20ox\" \"SD1\" \"GA20ox1D\" \"GA20ox2\")","(\"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\")","CPD-695","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","GA<sub>44</sub> (open lactone form)","+","CARBON-DIOXIDE","+","SUC"]
["RXN1F-169","1.14.11.-","(\"GA20ox\" \"SD1\" \"GA20ox1D\" \"GA20ox2\")","(\"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\")","CPD1F-96","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD1F-140","+",2,"CARBON-DIOXIDE","+","SUC","+","PROTON"]
["RXN1F-101","1.14.11.-","(\"GA20ox\")","(\"gibberellin 20-oxidase\")","CPD1F-96","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD1F-86","+","SUC","+","CARBON-DIOXIDE","+","PROTON"]
["RXN1F-164","1.14.11.-","(\"GA20ox1\" \"GA20ox\" \"GA20ox2\" \"GA20ox3\" \"GA20ox4\" \"GA20ox1D\" \"GA20ox2\")","(\"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\")","CPD1F-120","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD1F-134","+",2,"CARBON-DIOXIDE","+","SUC","+","PROTON"]
["RXN-7591","1.14.11.-","(\"GA20ox1\" \"GA20ox2\")","(\"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\")","CPD-6201","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD1F-137","+","SUC","+",2,"CARBON-DIOXIDE","+","PROTON"]
["RXN-7589","1.14.11.-","(\"GA20ox1\" \"GA20ox2\")","(\"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\")","CPD-6228","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-6202","+","CARBON-DIOXIDE","+","SUC"]
["RXN1F-99","1.14.11.-","(\"GA20ox2\" \"GA20ox3\" \"GA20ox\")","(\"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\")","CPD1F-120","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD1F-84","+","CARBON-DIOXIDE","+","SUC","+","PROTON"]
["RXN-7590","1.14.11.-","(\"GA20ox2\")","(\"gibberellin 20-oxidase\")","CPD-6202","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-6201","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-171","1.14.11.-","(\"GA2ox1\" \"GA2ox2\" \"GA2ox3\" \"GA2ox1\" \"GA2ox1\" \"GA2ox2\")","(\"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\")","CPD1F-134","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-482","+","SUC","+","CARBON-DIOXIDE"]
["RXN-113","1.14.11.-","(\"GA2ox1\" \"GA2ox2\" \"GA2ox3\" \"GA2ox1\" \"GA2ox3\" \"GA2ox1\" \"GA2ox1\" \"GA2ox2\" \"GA2ox1\")","(\"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\")","CPD1F-140","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-236","+","SUC","+","CARBON-DIOXIDE"]
["RXN-991","1.14.11.-","(\"GA2ox1\" \"GA2ox7\" \"GA2ox8\" \"GA2ox3\")","(\"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\")","CPD-695","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-477","+","SUC","+","CARBON-DIOXIDE"]
["RXN-886","1.14.11.-","(\"GA2ox1\")","(\"gibberellin 2-oxidase\")","CPD-638","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-885","+","SUC","+","CARBON-DIOXIDE"]
["RXN-172","1.14.11.-","(\"GA2ox2\" \"GA2ox1\")","(\"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\")","CPD-482","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-498","+","SUC","+","CARBON-DIOXIDE","+","WATER","+","PROTON"]
["RXN-118","1.14.11.-","(\"GA2ox3\" \"GA2ox1\")","(\"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\")","CPD-204","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-229","+","SUC","+","CARBON-DIOXIDE","+","WATER","+","PROTON"]
["RXN-114","1.14.11.-","(\"GA2ox3\" \"GA2ox1\")","(\"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\")","CPD-236","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-251","+","SUC","+","CARBON-DIOXIDE","+","WATER","+","PROTON"]
["RXN-292","1.14.11.-","(\"GA2ox3\" \"GA2ox2\" \"GA2ox1\")","(\"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\")","CPD-6224","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-632","+","SUC","+","CARBON-DIOXIDE","+","WATER","+","PROTON"]
["RXN-947","1.14.11.-","(\"GA2ox7\" \"GA2ox8\" \"GA2ox3\")","(\"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\")","CPD1F-95","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-475","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6550","1.14.11.-","(\"GA3ox1\" \"GA2ox1\" \"GA2ox2\" \"GA2ox3\" \"GA2ox1\" \"GA2ox1\")","(\"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2&beta;,3&beta;-hydroxylase\")","CPD1F-137","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-6224","+","SUC","+","CARBON-DIOXIDE"]
["RXN1F-165","1.14.11.-","(\"GA3ox1\" \"GA3ox1\" \"GA3ox1\" \"GA3ox1\" \"GA3ox2-1\" \"GA3ox3\" \"GA3ox2\")","(\"gibberellin 3-oxidase\" \"gibberellin 3-oxidase\" \"gibberellin 3-oxidase\" \"gibberellin 3-oxidase\" \"gibberellin 3-oxidase\" \"gibberellin 3-oxidase\" \"gibberellin 2&beta;,3&beta;-hydroxylase\")","CPD1F-134","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD1F-137","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6523","1.14.11.-","(\"GA3ox1\" \"GA3ox1\")","(\"gibberellin 3-oxidase\" \"gibberellin 2&beta;,3&beta;-hydroxylase\")","CPD1F-120","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-6201","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6522","1.14.11.-","(\"GA3ox1\" \"GA3ox1\")","(\"gibberellin 3-oxidase\" \"gibberellin 2&beta;,3&beta;-hydroxylase\")","GA<sub>15</sub> (open lactone form)","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-6202","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6545","1.14.11.-","(\"GA3ox1\" \"P450-1\")","(\"gibberellin 3&beta;-hydroxylase / <i>ent</i>-kaurenoate oxidase\" \"gibberellin 2&beta;,3&beta;-hydroxylase\")","CPD1F-138","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-6227","+","NADP","+","WATER"]
["RXN-6541","1.14.11.-","(\"GA3ox1\")","(\"gibberellin 2&beta;,3&beta;-hydroxylase\")","CPD1F-84","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-6221","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6543","1.14.11.-","(\"GA3ox1\")","(\"gibberellin 2&beta;,3&beta;-hydroxylase\")","CPD1F-84","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","CPD-6223","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6546","1.14.11.-","(\"GA3ox1\")","(\"gibberellin 2&beta;,3&beta;-hydroxylase\")","CPD1F-86","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","CPD-6225","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6544","1.14.11.-","(\"GA3ox1\")","(\"gibberellin 2&beta;,3&beta;-hydroxylase\")","CPD1F-95","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-6228","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6542","1.14.11.-","(\"GA3ox1\")","(\"gibberellin 2&beta;,3&beta;-hydroxylase\")","CPD-6221","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","CPD-6222","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6547","1.14.11.-","(\"GA3ox1\")","(\"gibberellin 2&beta;,3&beta;-hydroxylase\")","CPD-6225","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","CPD-6226","+","SUC","+","CARBON-DIOXIDE"]
["RXN-7680","1.14.11.-","(\"GA3ox1\")","(\"gibberellin 3-oxidase\")","CPD-6971","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","CPD-6974","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6524","1.14.11.-","(\"GA3ox1\")","(\"gibberellin 3-oxidase\")","GA<sub>44</sub> (open lactone form)","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-6203","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-12963","1.14.11.-","(\"JF799117\")","(\"4-coumaroyl 2'-hydroxylase\")","P-COUMAROYL-COA","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","2,4-dihydroxycinnamoyl-CoA","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6549","1.14.11.-","(\"P450-1\")","(\"gibberellin 3&beta;-hydroxylase / <i>ent</i>-kaurenoate oxidase\")","CPD-6227","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-6228","+","NADP","+","WATER"]
["RXN1F-166","1.14.11.-","(\"P450-3\")","(\"gibberellin 13-hydroxylase\")","CPD1F-137","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD1F-139","+","NADP","+","WATER"]
["RXN-7621","1.14.11.-","(\"P450-3\")","(\"gibberellin 13-hydroxylase\")","CPD-6975","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","GIBBERELLIN","+","NADP","+","WATER"]
["RXN-12660","1.14.11.-","(\"penD\")","(\"pentalenolactone D dioxygenase\")","pentalenolactone D","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","pentalenolactone E","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-12655","1.14.11.-","(\"penD\")","(\"pentalenolactone D dioxygenase\")","pentalenolactone E","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","pentalenolactone F","+","SUC","+","CARBON-DIOXIDE"]
["RXN-12662","1.14.11.-","(\"ptlD\")","(\"neopentalenolactone D dioxygenase\")","neopentalenolactone D","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","neopentalenolactone E","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-12663","1.14.11.-","(\"ptlD\")","(\"neopentalenolactone D dioxygenase\")","neopentalenolactone E","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","neopentalenolactone F","+","SUC","+","CARBON-DIOXIDE"]
["RXN-12651","1.14.11.-","(\"ptlH\" \"pntH\")","(\"1-deoxypentalenate dioxygenase\" \"1-deoxypentalenate 11-hydroxylase\")","1-deoxypentalenate","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","11&beta;-hydroxy-1-deoxypentalenate","+","SUC","+","CARBON-DIOXIDE"]
["RXN-9864","1.14.11.-","(\"tfdA\")","(\"2,4-dichlorophenoxyacetate dioxygenase\")","CPD-10614","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-10615","+","GLYOX","+","SUC","+","CARBON-DIOXIDE"]
["RXN-9863","1.14.11.-","(\"tfdA\")","(\"2,4-dichlorophenoxyacetate dioxygenase\")","CPD-9009","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","24-DICHLOROPHENOL","+","GLYOX","+","SUC","+","CARBON-DIOXIDE"]
["RXN-9901","1.14.11.-",null,null,"CPD-10648","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","CPD-10649","+","GLYOX","+","SUC","+","CARBON-DIOXIDE"]
["1.14.11.1-RXN","1.14.11.1","(\"Bbox1\")","(\"&gamma;-butyrobetaine hydroxylase\" \"&gamma;-butyrobetaine dioxygenase\")","GAMMA-BUTYROBETAINE","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CARNITINE","+","SUC","+","CARBON-DIOXIDE"]
["1.14.11.10-RXN","1.14.11.10",null,null,"2-KETOGLUTARATE","+","DEOXYURIDINE","+","OXYGEN-MOLECULE","<=>","CARBON-DIOXIDE","+","SUC","+","DEOXYRIBONOLACTONE","+","URACIL"]
["HYOSCYAMINE-6-DIOXYGENASE-RXN","1.14.11.11","(\"H6H\")","(\"hyoscyamine 6&beta;-hydroxylase\")","2-KETOGLUTARATE","+","L-HYOSCYAMINE","+","OXYGEN-MOLECULE","-->","CARBON-DIOXIDE","+","SUC","+","CPD-2202"]
["RXN1F-168","1.14.11.12","(\"GA20ox\" \"GA20ox\" \"SD1\" \"GA20ox1D\" \"GA20ox2\")","(\"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\" \"gibberellin 20-oxidase\")","GA<sub>44</sub> (open lactone form)","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD1F-96","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-115","1.14.11.13","(\"GA2ox1\" \"GA2ox2\" \"GA2ox3\" \"GA2ox1\" \"GA2ox3\" \"GA2ox1\" \"GA2ox1\" \"GA2ox2\" \"GA2ox1\" \"GA2ox2\")","(\"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\" \"gibberellin 2-oxidase\")","CPD1F-139","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-204","+","SUC","+","CARBON-DIOXIDE"]
["6-BETA-HYDROXYHYOSCYAMINE-EPOXIDASE-RXN","1.14.11.14","(\"aah6h\" \"H6H\")","(\"hyoscyamine 6 &beta;-hydroxylase\" \"hyoscyamine 6&beta;-hydroxylase\")","CPD-2202","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","SCOPOLAMINE","+","SUC","+","CARBON-DIOXIDE","+","WATER","+","PROTON"]
["RXN1F-170","1.14.11.15","(\"GA3ox1\" \"GA3ox1\" \"GA3ox1\" \"GA3ox4\" \"GA3ox2-1\" \"GA3ox2\")","(\"gibberellin 3-oxidase\" \"gibberellin 3-oxidase\" \"gibberellin 3-oxidase\" \"gibberellin 3-oxidase\" \"gibberellin 3-oxidase\" \"gibberellin 3-oxidase\")","CPD1F-140","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD1F-139","+","SUC","+","CARBON-DIOXIDE"]
["PEPTIDE-ASPARTATE-BETA-DIOXYGENASE-RXN","1.14.11.16",null,null,"a [protein]-L-aspartate","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","CARBON-DIOXIDE","+","SUC","+","a peptide 3-hydroxy-L-aspartate"]
["RXN0-299","1.14.11.17","(\"tauD\")","(\"taurine dioxygenase\")","TAURINE","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","SO3","+","CPD-1772","+","SUC","+","CARBON-DIOXIDE","+","PROTON"]
["1.14.11.18-RXN","1.14.11.18",null,null,"2-KETOGLUTARATE","+","CPD-206","+","OXYGEN-MOLECULE","<=>","CARBON-DIOXIDE","+","SUC","+","2-HYDROXYPHYTANOYL-COA"]
["1.14.11.19-RXN","1.14.11.19",null,null,"CPD-590","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","a dihydroquercetin","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN490-3641","1.14.11.2","(\"D78338\")","(\"proline 4-hydroxylase\")","PRO","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","<i>trans</i>-4-hydroxy-L-proline","+","SUC","+","CARBON-DIOXIDE"]
["1.14.11.2-RXN","1.14.11.2",null,null,"[procollagen]-L-proline","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","[procollagen] <i>trans</i> 4-hyroxy-L-proline","+","SUC","+","CARBON-DIOXIDE"]
["1.14.11.20-RXN","1.14.11.20","(\"D4H\")","(\"desacetoxyvindoline 4-hydroxylase\")","2-KETOGLUTARATE","+","DEACETOXYVINDOLINE","+","OXYGEN-MOLECULE","-->","CARBON-DIOXIDE","+","SUC","+","17-O-DEACETYLVINDOLINE"]
["1.14.11.21-RXN","1.14.11.21","(\"cas2\")","(\"clavaminate synthase\")","DEOXYAMIDINOPROCLAVAMINATE","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","AMIDINOPROCLAVAMINATE","+","SUC","+","CARBON-DIOXIDE"]
["RXN-6267","1.14.11.21","(\"cas2\")","(\"clavaminate synthase\")","DIHYDROCLAVAMINATE","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CLAVAMINATE","+","CARBON-DIOXIDE","+","SUC","+","WATER"]
["RXN-6266","1.14.11.21","(\"cas2\")","(\"clavaminate synthase\")","PROCLAVAMINATE","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","DIHYDROCLAVAMINATE","+","CARBON-DIOXIDE","+","SUC","+","WATER"]
["RXN-7686","1.14.11.22","(\"AY230247\" \"FNS\")","(\"flavone synthase\" \"flavone synthase I\")","(2<i>S</i>)-naringenin","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-431","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-7687","1.14.11.22","(\"AY230247\")","(\"flavone synthase I\")","CPD-6994","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","5734-TETRAHYDROXYFLAVONE","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-8379","1.14.11.22","(\"PcFSI\")","(\"flavone synthase I\")","CPD-6991","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-8184","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-8000","1.14.11.22",null,null,"a flavanone","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","a flavone","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-527","1.14.11.23","(\"FLS\" \"FLS\")","(\"flavonol synthase\" \"flavonol synthase\")","CPD-474","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","quercetin","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN1F-93","1.14.11.23","(\"FLS\" \"FLS\")","(\"flavonol synthase\" \"flavonol synthase\")","DIHYDROKAEMPFEROL-CMPD","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD1F-90","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-7999","1.14.11.23",null,null,"a dihydroflavonol","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","a flavonol","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-8450","1.14.11.23",null,null,"CPD-7087","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","MYRICETIN","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["1.14.11.24-RXN","1.14.11.24","(\"Ids3\")","(\"mugineic acid synthase\")","CPD-7227","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-7231","+","SUC","+","CARBON-DIOXIDE","+","PROTON"]
["RXN-7982","1.14.11.25","(\"ids-2\" \"ids2\")","(\"mugineic-acid 3-dioxygenase\" \"mugineic-acid 3-dioxygenase\")","CPD-7231","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-7289","+","SUC","+","CARBON-DIOXIDE"]
["RXN-7983","1.14.11.25","(\"ids2\")","(\"mugineic-acid 3-dioxygenase\")","CPD-7227","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-7291","+","SUC","+","CARBON-DIOXIDE","+","PROTON"]
["1.14.11.26-RXN","1.14.11.26","(\"CEFEF\" \"cefF\")","(\"deacetoxycephalosporin C hydroxylase\" \"deacetoxycephalosporin C synthase / deacetoxycephalosporin C hydroxylase\")","DEACETOXYCEPHALOSPORIN-C","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","DEACETYLCEPHALOSPORIN-C","+","SUC","+","CARBON-DIOXIDE"]
["RXN-8660","1.14.11.27",null,null,"CPD-8900","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","CPD-8901","+","SUC","+","FORMALDEHYDE","+","CARBON-DIOXIDE"]
["RXN-8661","1.14.11.27",null,null,"CPD-8901","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","a [protein]-L-lysine","+","SUC","+","FORMALDEHYDE","+","CARBON-DIOXIDE"]
["1.14.11.28-RXN","1.14.11.28",null,null,"PRO","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","3-HYDROXY-L-PROLINE","+","SUC","+","CARBON-DIOXIDE"]
["RXN-11320","1.14.11.29","(\"EGLN2\")","(\"hypoxia-inducible factor-proline dioxygenase\")","a hypoxia inducible factor (HIF) &alpha; subunit","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","a <i>trans</i>-4-hydroxy-L-proline-HIF &alpha; subunit","+","SUC","+","CARBON-DIOXIDE"]
["1.14.11.3-RXN","1.14.11.3",null,null,"2-KETOGLUTARATE","+","DEOXYURIDINE","+","OXYGEN-MOLECULE","<=>","CARBON-DIOXIDE","+","SUC","+","URIDINE"]
["RXN-11321","1.14.11.30","(\"HIF1AN\")","(\"hypoxia-inducible factor-asparagine dioxygenase\")","a hypoxia inducible factor (HIF) &alpha; subunit","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","a (3<i>S</i>)-3-hydroxy-L-asparagine-HIF &alpha; subunit","+","SUC","+","CARBON-DIOXIDE"]
["RXN-8147","1.14.11.31","(\"T6ODM\")","(\"thebaine 6-<i>O</i>-demethylase\")","CPD-7710","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-7712","+","FORMALDEHYDE","+","SUC","+","CARBON-DIOXIDE"]
["RXN-8151","1.14.11.31","(\"T6ODM\")","(\"thebaine 6-<i>O</i>-demethylase\")","CPD-7713","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","MORPHINONE","+","FORMALDEHYDE","+","SUC","+","CARBON-DIOXIDE"]
["RXN-8152","1.14.11.32","(\"CODM\")","(\"codeine <i>O</i>-demethylase\")","CODEINE","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","MORPHINE","+","FORMALDEHYDE","+","SUC","+","CARBON-DIOXIDE"]
["RXN-8149","1.14.11.32","(\"CODM\")","(\"codeine <i>O</i>-demethylase\")","CPD-7710","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-7713","+","FORMALDEHYDE","+","SUC","+","CARBON-DIOXIDE"]
["RXN0-986","1.14.11.33","(\"alkB\")","(\"AlkB repair system for alkylated DNA and RNA\")","1-ETHYLADENINE","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","ADENINE","+","CARBON-DIOXIDE","+","ACETALD","+","SUC"]
["RXN-12353","1.14.11.33","(\"alkB\")","(\"AlkB repair system for alkylated DNA and RNA\")","a methylated nucleobase within DNA","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","a nucleobase within DNA","+","CARBON-DIOXIDE","+","FORMALDEHYDE","+","SUC","+","PROTON"]
["RXN0-984","1.14.11.33","(\"alkB\")","(\"AlkB repair system for alkylated DNA and RNA\")","N1-METHYLADENINE","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","ADENINE","+","CARBON-DIOXIDE","+","FORMALDEHYDE","+","SUC","+","PROTON"]
["RXN0-985","1.14.11.33","(\"alkB\")","(\"AlkB repair system for alkylated DNA and RNA\")","N3-METHYLCYTOSINE","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CYTOSINE","+","CARBON-DIOXIDE","+","FORMALDEHYDE","+","SUC","+","PROTON"]
["RXN-12537","1.14.11.34","(\"efe\")","(\"2-oxoglutarate-dependent ethylene/succinate-forming enzyme\")","2-KETOGLUTARATE","+","ARG","+","OXYGEN-MOLECULE","-->","SUC","+","CARBON-DIOXIDE","+","N<sup>&omega;</sup>-hydroxy-L-arginine"]
["PROCOLLAGEN-LYSINE-5-DIOXYGENASE-RXN","1.14.11.4",null,null,"a procollagen-L-lysine","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","a procollagen-5-hydroxy-L-lysine","+","CARBON-DIOXIDE","+","SUC"]
["THYMINE-DIOXYGENASE-RXN","1.14.11.6",null,null,"2-KETOGLUTARATE","+","THYMINE","+","OXYGEN-MOLECULE","<=>","CARBON-DIOXIDE","+","SUC","+","CPD-254"]
["PROCOLLAGEN-PROLINE-3-DIOXYGENASE-RXN","1.14.11.7",null,null,"2-KETOGLUTARATE","+","[procollagen]-L-proline","+","OXYGEN-MOLECULE","<=>","CARBON-DIOXIDE","+","SUC","+","PROCOLLAGEN-3-HYDROXY-L-PROLINE"]
["TRIMETHYLLYSINE-DIOXYGENASE-RXN","1.14.11.8","(\"Tmlhe\")","(\"&epsilon;-<i>N</i>-trimethyllysine hydroxylase\")","N6N6N6-TRIMETHYL-L-LYSINE","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","3-HYDROXY-N6N6N6-TRIMETHYL-L-LYSINE","+","SUC","+","CARBON-DIOXIDE"]
["RXN-7648","1.14.11.9","(\"AN3\")","(\"flavanone 3&beta;-hydroxylase\")","CPD-6991","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-6992","+","CARBON-DIOXIDE","+","SUC"]
["RXN-7775","1.14.11.9","(\"TT6\" \"AN3\")","(\"flavanone 3&beta;-hydroxylase\" \"flavanone 3&beta;-hydroxylase\" \"flavanone 3&beta;-hydroxylase\" \"flavanone 3&beta;-hydroxylase\")","CPD-6994","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-474","+","CARBON-DIOXIDE","+","SUC"]
["NARINGENIN-3-DIOXYGENASE-RXN","1.14.11.9","(\"TT6\")","(\"flavanone 3&beta;-hydroxylase\" \"flavanone 3&beta;-hydroxylase\")","(2<i>S</i>)-naringenin","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CARBON-DIOXIDE","+","SUC","+","DIHYDROKAEMPFEROL-CMPD"]
["1.14.11.9-RXN","1.14.11.9",null,null,"a flavanone","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","<=>","a dihydroflavonol","+","SUC","+","CARBON-DIOXIDE"]
["RXN-9871","1.14.12.-","(\"benB\" \"benA\" \"benC\")","(\"benzoate 1,2-dioxygenase\")","CPD-3486","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10618","+","NAD"]
["RXN-9872","1.14.12.-","(\"benB\" \"benA\" \"benC\")","(\"benzoate 1,2-dioxygenase\")","CPD-3486","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10619","+","NAD"]
["RXN-10427","1.14.12.-","(\"cbaA\" \"cbaB\")","(\"3-chlorobenzoate-3,4-dioxygenase\")","CPD-11224","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-11225","+","an oxidized electron acceptor"]
["RXN-10421","1.14.12.-","(\"cbaA\" \"cbaB\")","(\"3-chlorobenzoate-3,4-dioxygenase\")","CPD-3486","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-11220","+","an oxidized electron acceptor"]
["RXN-10422","1.14.12.-","(\"cbaA\" \"cbaB\")","(\"3-chlorobenzoate-3,4-dioxygenase\")","CPD-3486","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-11221","+","an oxidized electron acceptor"]
["R606-RXN","1.14.12.-","(\"dxnA1\" \"dxnA2\" \"tecA2\" \"tecA1\" \"tecA3\" \"tecA4\")","(\"chlorobenzene dioxygenase\" \"dibenzofuran 4,4a-dioxygenase\")","CPD-926","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-927","+","NAD"]
["R602-RXN","1.14.12.-","(\"dxnB\" \"dxnA2\" \"dxnA1\")","(\"dioxin dioxygenase\")","CPD-922","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-925","+","NAD"]
["RXN-11679","1.14.12.-","(\"padAc2\" \"padAd2\" \"padAb2\" \"padAa2\" \"padAc1\" \"padAd1\" \"padAb1\" \"padAa1\")","(\"phthalate 3,4-dioxygenase\" \"phthalate 3,4-dioxygenase\")","PHTHALATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CIS-45-DIHYDROXYCYCLOHEXA-162-DIENE-","+","NAD"]
["RXN-11507","1.14.12.-","(\"tdnB\" \"tdnA1\" \"tdnA2\")","(\"aniline dioxygenase complex\")","ANILINE","+","NADH","+","OXYGEN-MOLECULE","-->","4-aminobenzene-1,2-diol","+","NAD","+","PROTON"]
["TERDCD-RXN","1.14.12.-","(\"tphA3\" \"tphA2\" \"tphA1\")","(\"terephthalate 1,2-dioxygenase\")","TEREPHTHALATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","DIHYDROXY-14-DICARBOXY-35-CYCLOHEXDIENE","+","NAD"]
["TSDOSALCAL-RXN","1.14.12.-",null,"(\"2-aminobenzenesulfonate dioxygenase system / orthanilate dioxygenase system\" \"benzenesulfonate dioxygenase system / 4-toluenesulfonate dioxygenase system\")","4-TOLUENESULFONATE","+","NADH","+","OXYGEN-MOLECULE","-->","SO3","+","4-METHYLCATECHOL","+","NAD"]
["BSDOSALCAL-RXN","1.14.12.-",null,"(\"2-aminobenzenesulfonate dioxygenase system / orthanilate dioxygenase system\" \"benzenesulfonate dioxygenase system / 4-toluenesulfonate dioxygenase system\")","BENZENESULFONATE","+","NADH","+","OXYGEN-MOLECULE","-->","SO3","+","NAD","+","CATECHOL"]
["1.14.12.1-RXN","1.14.12.1","(\"antB\" \"antA\" \"antC\" \"andAa\" \"andAb\" \"andAd\" \"andAc\")","(\"anthranilate dioxygenase\" \"anthranilate dioxygenase\" \"anthranilate dioxygenase\")","ANTHRANILATE","+","NAD(P)H","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CATECHOL","+","CARBON-DIOXIDE","+","AMMONIA","+","NAD(P)+"]
["BENZOATE-12-DIOXYGENASE-RXN","1.14.12.10","(\"xylY\" \"xylX\" \"xylZ\" \"benB\" \"benA\" \"benC\")","(\"benzoate 1,2-dioxygenase\" \"benzoate 1,2-dioxygenase\")","BENZOATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","1,2-<i>cis</i>-dihydroxybenzoate","+","NAD"]
["TOLUENE-DIOXYGENASE-RXN","1.14.12.11","(\"todC2\" \"todC1\" \"todA\" \"todB\")","(\"toluene 1,2-dioxygenase\")","TOLUENE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","TOLUENECISDHDIOL","+","NAD"]
["NAPHTHALENE-12-DIOXYGENASE-RXN","1.14.12.12","(\"ndoA\" \"ndoC\" \"ndoB\" \"ndoR\" \"nbzAa\" \"nbzAb\" \"nbzAd\" \"nbzAc\" \"nahAd\" \"nahAc\" \"nahAb\" \"nahAa\" \"tecA2\" \"tecA1\" \"tecA3\" \"tecA4\")","(\"chlorobenzene dioxygenase\" \"naphthalene 1,2-dioxygenase multicomponent enzyme\" \"nitrobenzene dioxygenase\" \"naphthalene 1,2-dioxygenase\")","NAPHTHALENE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CIS-12-DIHYDRONAPHTHALENE-12-DIOL","+","NAD"]
["RXN-10442","1.14.12.13","(\"cbdB\" \"cbdA\" \"cbdC\")","(\"2-halobenzoate dioxygenase multicomponent enzyme system\")","2-FLUOROBENZOATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CATECHOL","+","F-","+","NAD","+","CARBON-DIOXIDE"]
["RXN-10443","1.14.12.13","(\"cbdB\" \"cbdA\" \"cbdC\")","(\"2-halobenzoate dioxygenase multicomponent enzyme system\")","CPD-11238","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CATECHOL","+","BR-","+","NAD","+","CARBON-DIOXIDE"]
["RXN-10444","1.14.12.13","(\"cbdB\" \"cbdA\" \"cbdC\")","(\"2-halobenzoate dioxygenase multicomponent enzyme system\")","CPD-11239","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CATECHOL","+","CPD-387","+","NAD","+","CARBON-DIOXIDE"]
["2-CHLOROBENZOATE-12-DIOXYGENASE-RXN","1.14.12.13","(\"cbdB\" \"cbdA\" \"cbdC\")","(\"2-halobenzoate dioxygenase multicomponent enzyme system\")","CPD-256","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CATECHOL","+","CL-","+","NAD","+","CARBON-DIOXIDE"]
["2ASDOSALCAL-RXN","1.14.12.14",null,"(\"2-aminobenzenesulfonate dioxygenase system / orthanilate dioxygenase system\")","2-AMINOBENZENESULFONATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<->","3-SULFOCATECHOL","+","AMMONIA","+","NAD"]
["1.14.12.15-RXN","1.14.12.15",null,null,"NADH","+","TEREPHTHALATE","+","OXYGEN-MOLECULE","+","PROTON","<=>","NAD","+","CPD-1943"]
["RXN-642","1.14.12.16",null,"(\"2-oxo-1,2-dihydroquinoline 5,6 dioxygenase\")","CPD-963","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-981","+","NAD"]
["1.14.12.16-RXN","1.14.12.16",null,null,"NADH","+","QUINOLIN-2-OL","+","OXYGEN-MOLECULE","+","PROTON","<=>","NAD","+","256-TRIHYDROXY-56-DIHYDROQUINOLINE"]
["R621-RXN","1.14.12.17","(\"hmp\")","(\"nitric oxide dioxygenase\")",2,"NITRIC-OXIDE","+","NAD(P)H","+",2,"OXYGEN-MOLECULE","-->",2,"NITRATE","+","NAD(P)+","+","PROTON"]
["1.14.12.18-RXN","1.14.12.18","(\"tecA2\" \"tecA1\" \"tecA3\" \"tecA4\" \"etbAc\" \"etbAb2\" \"etbAa2\" \"etbAa1\" \"etbAb1\" \"bphAc\" \"bphAd\" \"bphAb\" \"bphAa\")","(\"biphenyl 2,3-dioxygenase\" \"ethylbenzene dioxygenase\" \"ethylbenzene dioxygenase\" \"chlorobenzene dioxygenase\")","BIPHENYL","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CIS-3-PHENYLCYCLOHEXA-35-DIENE-12-DIOL","+","NAD"]
["HCAMULTI-RXN","1.14.12.19","(\"hcaC\" \"hcaD\" \"hcaF\" \"hcaE\")","(\"3-phenylpropionate dioxygenase system\")","3-phenylpropanoate","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","3-(5,6-dihydroxycyclohexa-1,3-dien-1-yl)propanoate","+","NAD"]
["RXN-12072","1.14.12.19","(\"hcaC\" \"hcaD\" \"hcaF\" \"hcaE\")","(\"3-phenylpropionate dioxygenase system\")","CPD-674","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","(2<i>E</i>)-3-(5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate","+","NAD"]
["RXN-7740","1.14.12.20","(\"PAO\")","(\"pheophorbide <i>a</i> oxygenase\")","CPD-7061","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-7063","+","NADP","+","PROTON"]
["RXN-2401","1.14.12.21","(\"boxA\" \"boxB\")","(\"benzoyl-CoA oxygenase system\")","BENZOYLCOA","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CYCLOHEX-13-DIENE-56-DIHYDROXY-1-CARBO","+","NADP"]
["RXN-11511","1.14.12.22","(\"fdr\" \"carAc\" \"carAa\")","(\"carbazole 1,9a-dioxygenase complex\")","9<i>H</i> carbazole","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","2'-aminobiphenyl-2,3-diol","+","NAD(P)+"]
["BENZENE-12-DIOXYGENASE-RXN","1.14.12.3","(\"bedC2\" \"bedC1\" \"bedA\" \"bedB\")","(\"benzene 1,2-dioxygenase\")","NADH","+","BENZENE","+","OXYGEN-MOLECULE","+","PROTON","-->","NAD","+","CPD-288"]
["1.14.12.4-RXN","1.14.12.4",null,"(\"2-methyl-3-hydroxypyridine-5-carboxylate oxygenase\")","CPD-1071","+","NAD(P)H","+","OXYGEN-MOLECULE","-->","CPD-565","+","NAD(P)+"]
["5-PYRIDOXATE-DIOXYGENASE-RXN","1.14.12.5",null,null,"NADPH","+","3-HYDROXY-ETCETERA-CARBOXYLATE","+","OXYGEN-MOLECULE","<=>","2-HYDROXYMETHYL-3-ACETAMIDOMETHYLENE","+","NADP"]
["PHTHALATE-45-DIOXYGENASE-RXN","1.14.12.7",null,null,"PHTHALATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","phthalate 4,5-<i>cis</i>-dihydrodiol","+","NAD"]
["4-SULFOBENZOATE-34-DIOXYGENASE-RXN","1.14.12.8","(\"psbA\" \"psbC\")","(\"4-sulfobenzoate 3,4-dioxygenase\")","NADH","+","CPD-257","+","OXYGEN-MOLECULE","-->","SO3","+","NAD","+","3-4-DIHYDROXYBENZOATE"]
["1.14.12.9-RXN","1.14.12.9",null,null,"CPD-1786","+","NADH","+","OXYGEN-MOLECULE","<=>","CPD-782","+","CL-","+","NAD"]
["RXNQT-4312","1.14.13.-","(\"At1g16410\" \"At1g16400\")","(\"CYP79F2 monooxygenase\" \"CYP79F1 monooxygenase\")","CPDQT-256","+","NADPH","+","OXYGEN-MOLECULE","-->","CARBON-DIOXIDE","+","NADP","+","CPDQT-350","+","WATER","+","PROTON"]
["RXNQT-4313","1.14.13.-","(\"At1g16410\" \"At1g16400\")","(\"CYP79F2 monooxygenase\" \"CYP79F1 monooxygenase\")","CPDQT-277","+","NADPH","+","OXYGEN-MOLECULE","-->","CARBON-DIOXIDE","+","NADP","+","CPDQT-262","+","WATER","+","PROTON"]
["RXN-2206","1.14.13.-","(\"At1g16410\" \"At1g16400\")","(\"CYP79F2 monooxygenase\" \"CYP79F1 monooxygenase\")","HOMOMETHIONINE","+","NADPH","+","OXYGEN-MOLECULE","-->","3-METHYLTHIOPROPANALDOXIME","+","NADP","+","CARBON-DIOXIDE","+","WATER","+","PROTON"]
["RXNQT-4309","1.14.13.-","(\"At1g16410\")","(\"CYP79F1 monooxygenase\")","CPDQT-340","+","NADPH","+","OXYGEN-MOLECULE","-->","CPDQT-341","+","CARBON-DIOXIDE","+","NADP","+","WATER","+","PROTON"]
["RXNQT-4311","1.14.13.-","(\"At1g16410\")","(\"CYP79F1 monooxygenase\")","CPDQT-349","+","NADPH","+","OXYGEN-MOLECULE","-->","CARBON-DIOXIDE","+","NADP","+","CPDQT-405","+","WATER","+","PROTON"]
["RXNQT-4310","1.14.13.-","(\"At1g16410\")","(\"CYP79F1 monooxygenase\")","CPDQT-404","+","NADPH","+","OXYGEN-MOLECULE","-->","CARBON-DIOXIDE","+","NADP","+","CPDQT-343","+","WATER","+","PROTON"]
["RXN-8799","1.14.13.-","(\"bchE\")","(\"anaerobic magnesium-protoporphyrin IX monomethyl ester cyclase\")","131-OXO-MAGNESIUM-PROTOPORPHYRIN-IX-13-M","+","NADPH","-->","divinyl protochlorophyllide <i>a</i>","+","NADP","+",3,"PROTON"]
["RXN-8798","1.14.13.-","(\"bchE\")","(\"anaerobic magnesium-protoporphyrin IX monomethyl ester cyclase\")","13-HYDROXY-MAGNESIUM-PROTOPORP","+","NADPH","-->","131-OXO-MAGNESIUM-PROTOPORPHYRIN-IX-13-M","+","NADP","+",3,"PROTON"]
["RXN-8797","1.14.13.-","(\"bchE\")","(\"anaerobic magnesium-protoporphyrin IX monomethyl ester cyclase\")","MG-PROTOPORPHYRIN-MONOMETHYL-ESTER","+","NADPH","+","WATER","-->","13-HYDROXY-MAGNESIUM-PROTOPORP","+","NADP","+",3,"PROTON"]
["RXN-6681","1.14.13.-","(\"Bx2\")","(\"indole monooxygenase\")","INDOLE","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-6361","+","NAD(P)+","+","WATER"]
["RXN-6682","1.14.13.-","(\"Bx3\")","(\"indolin-2-one monooxygenase\")","CPD-6361","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-6362","+","NAD(P)+","+","WATER"]
["RXN-6683","1.14.13.-","(\"Bx4\")","(\"3-hydroxyindolin-2-one monooxygenase\")","CPD-6362","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-6364","+","NAD(P)+","+","WATER"]
["RXN-6684","1.14.13.-","(\"Bx5\")","(\"HBOA monooxygenase\")","CPD-6364","+","NAD(P)H","+","OXYGEN-MOLECULE","-->","CPD-6365","+","NAD(P)+","+","WATER"]
["R543-RXN","1.14.13.-","(\"camP\")","(\"camphor 1,2-monooxygenase\")","CPD-864","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-865","+","NAD","+","WATER"]
["RXN3O-12","1.14.13.-","(\"COQ6\")","(\"2-hexaprenyl-6-methoxyphenol monooxygenase\")","2-HEXAPRENYL-6-METHOXYPHENOL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","2-methoxy-6-<i>all trans</i>-hexaprenyl-2-methoxy-1,4-benzoquinol","+","NADP","+","WATER"]
["RXN-9703","1.14.13.-","(\"Cpal2\" \"AT5G04660\")","(\"CYP77A4\" \"linoleate epoxygenase (cytochrome P450)\" \"&Delta;<sup>12</sup> linoleate epoxygenase (fatty acid desaturase-like)\")","LINOLEIC_ACID","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10320","+","NAD(P)+","+","WATER"]
["RXN-661","1.14.13.-","(\"cymAa\" \"cymAb\")","(\"<I>p</I>-cymene monooxygenase\")","CPD-1001","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<->","CPD-1002","+","NAD","+","WATER"]
["RXN-7655","1.14.13.-","(\"CYP Ge-8\" \"IFS1\" \"IFS-Tp\")","(\"isoflavone synthase\" \"isoflavone synthase\" \"isoflavone synthase\")","CPD-6996","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-6997","+","NADP","+","WATER"]
["RXN-12701","1.14.13.-","(\"cyp125\" \"cyp125\")","(\"cholest-4-en-3-one 26-monooxygenase\" \"cholest-4-en-3-one 26-monooxygenase\")","CHOLESTEROL","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","cholest-5-ene-3&beta;,26-diol","+","NAD","+","WATER"]
["RXN-12848","1.14.13.-","(\"cyp125\" \"cyp125\")","(\"cholest-4-en-3-one 26-monooxygenase\" \"cholest-4-en-3-one 26-monooxygenase\")","CPD-323","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","3-oxocholest-4-en-26-ol","+","NAD","+","WATER"]
["RXN-11621","1.14.13.-","(\"CYP15A1\")","(\"farnesyl methyl ester epoxidase\" \"farnesyl methyl ester epoxidase\")","(<i>2E,6E</i>)-farnesyl methyl ester","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8838","+","NADP","+","WATER"]
["RXNMETA-12666","1.14.13.-","(\"cyp28\")","(\"1-deoxypentalenate monooxygenase\")","1-deoxypentalenate","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","pentalenate","+","NADP","+","WATER"]
["RXN-9045","1.14.13.-","(\"CYP706B1\")","(\"(+)-&delta;-cadinene-8-hydroxylase\")","CPD-1722","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9523","+","NADP","+","WATER"]
["RXN-8050","1.14.13.-","(\"CYP71AV1\")","(\"amorpha-4,11-diene monooxygenase\")","CPD-7554","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-7556","+","NADP","+","WATER"]
["RXN-8051","1.14.13.-","(\"CYP71AV1\")","(\"amorpha-4,11-diene monooxygenase\")","CPD-7556","+","NADP","+","OXYGEN-MOLECULE","+",3,"PROTON","-->","CPD-7557","+","NADPH","+",2,"WATER"]
["RXN-12314","1.14.13.-","(\"CYP71AV1\")","(\"amorpha-4,11-diene monooxygenase\")","CPD-7557","+","NADPH","+","OXYGEN-MOLECULE","<=>","artemisinate","+","NADP","+","WATER"]
["RXN-10628","1.14.13.-","(\"CYP71BA1\")","(\"&alpha;-humulene 10-hydroxylase\")","CPD-8233","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","10-hydroxy-&alpha;-humulene","+","NADP","+","WATER"]
["RXN-9641","1.14.13.-","(\"CYP71E7\")","(\"CYP71E7\")","CPD-10274","-->","CPD-10275","+","WATER"]
["RXN-9642","1.14.13.-","(\"CYP71E7\")","(\"CYP71E7\")","CPD-10275","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10276","+","NADP","+","WATER"]
["RXN-5081","1.14.13.-","(\"CYP71E7\")","(\"CYP71E7\")","CPD-4861","+","NADPH","-->","CPD-4864","+","NADP","+","WATER","+","PROTON"]
["RXN-5082","1.14.13.-","(\"CYP71E7\")","(\"CYP71E7\")","CPD-4864","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","2-HYDROXY-2-METHYLPROPANENITRILE","+","NADP","+","WATER"]
["RXN-8517","1.14.13.-","(\"CYP720B1\")","(\"abietadienol hydroxylase\")","CPD-8705","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8706","+","NADP","+","WATER"]
["RXN-8532","1.14.13.-","(\"CYP720B1\")","(\"abietadienol hydroxylase\")","CPD-8722","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8723","+","NADP","+","WATER"]
["RXN-8534","1.14.13.-","(\"CYP720B1\")","(\"abietadienol hydroxylase\")","CPD-8724","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-8725","+","NADP","+","WATER"]
["RXN-8536","1.14.13.-","(\"CYP720B1\")","(\"abietadienol hydroxylase\")","CPD-8726","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8727","+","NADP","+","WATER"]
["RXN-8538","1.14.13.-","(\"CYP720B1\")","(\"abietadienol hydroxylase\")","CPD-8728","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-8729","+","NADP","+","WATER"]
["RXN-11671","1.14.13.-","(\"CYP726A1\")","(\"&Delta;<sup>12</sup>-linoleate epoxygenase\")","CPD-8158","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","1-palmitoyl-2-vernoloyl-phosphatidylcholine","+","NADP","+","WATER"]
["RXN-11324","1.14.13.-","(\"CYP76J1\" \"IMT-2\")","(\"laurate monooxygenase\" \"laurate monoxygenase\" \"lauric acid dehydroxylase\")","DODECANOATE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-12282","+","NADP","+","WATER"]
["RXN-8695","1.14.13.-","(\"CYP81Q1\" \"CYP81Q2\")","(\"(+)-piperitol/(+)-sesamin synthase\" \"(+)-piperitol/(+)-sesamin synthase\")","CPD-8905","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8921","+","NADP","+",2,"WATER"]
["RXN-8696","1.14.13.-","(\"CYP81Q1\" \"CYP81Q2\")","(\"(+)-piperitol/(+)-sesamin synthase\" \"(+)-piperitol/(+)-sesamin synthase\")","CPD-8921","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8922","+","NADP","+",2,"WATER"]
["RXN-11911","1.14.13.-","(\"CYP82G1\")","(\"TMTT synthase / DMNT synthase\")","(3<i>S</i>,6<i>E</i>)-nerolidol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","(3<i>E</i>)-4,8-dimethylnona-1,3,7-triene","+","but-1-en-3-one","+","NADP","+",2,"WATER"]
["RXN-720","1.14.13.-","(\"CYP85A2\" \"CYP85A3\")","(\"brassinolide synthase\" \"brassinolide synthase\")","CPD-634","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-697","+","NADP","+","WATER"]
["RXN-11537","1.14.13.-","(\"CYP85A2\")","(\"brassinolide synthase\")","CPD-716","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","7-oxateasterone","+","NADP","+","WATER"]
["RXN-11538","1.14.13.-","(\"CYP85A2\")","(\"brassinolide synthase\")","CPD-719","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","7-oxatyphasterol","+","NADP","+","WATER"]
["RXN-1063","1.14.13.-","(\"CYP86A8\" \"CYP94C1\" \"CYP86A1\")","(\"fatty acid &omega;-hydroxylase\" \"fatty acid &omega;-hydroxylase\" \"fatty acid &omega;-hydroxylase\" \"fatty acid &omega;-hydroxylase\" \"long-chain fatty acid &omega;-hydroxylase\")","OLEATE-CPD","+",2,"NADPH","+","OXYGEN-MOLECULE","-->","18-HYDROXYOLEATE","+",2,"NADP","+","WATER"]
["RXN-1061","1.14.13.-","(\"CYP86A8\" \"CYP94C1\")","(\"fatty acid &omega;-hydroxylase\" \"fatty acid &omega;-hydroxylase\")","PALMITATE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","16-HYDROXYPALMITATE","+","NADP","+","WATER"]
["RXN-12155","1.14.13.-","(\"CYP86B1\")","(\"very long chain fatty acid &omega;-hydroxylase\" \"long-chain fatty acid &omega;-hydroxylase\")","docosanoate","+",2,"NADPH","+","OXYGEN-MOLECULE","-->","22-hydroxydocosanoate","+",2,"NADP","+","WATER"]
["RXN-12683","1.14.13.-","(\"CYP88D6\")","(\"&beta;-amyrin 11-oxidase / &beta;-amyrin 11-hydroxylase\")","30-hydroxy-&beta;-amyrin","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","11&alpha;,30-dihydroxy-&beta;-amyrin","+","NADP","+","WATER"]
["RXN-7875","1.14.13.-","(\"CYP90B1\" \"CYP11A1\")","(\"cholesterol side chain cleavage enzyme, mitochondrial\" \"steroid 22&alpha;-hydroxylase\")","CHOLESTEROL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","22&beta;-hydroxy-cholesterol","+","NADP","+","WATER"]
["RXN-7877","1.14.13.-","(\"CYP90B1\")","(\"steroid 22&alpha;-hydroxylase\")","CPD-4127","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-7191","+","NADP","+","WATER"]
["RXN-7876","1.14.13.-","(\"CYP90B1\")","(\"steroid 22&alpha;-hydroxylase\")","CPD-4143","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-7190","+","NADP","+","WATER"]
["RXN-4231","1.14.13.-","(\"CYP90B1\")","(\"steroid 22&alpha;-hydroxylase\")","CPD-698","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-3945","+","NADP","+","WATER"]
["RXN-4225","1.14.13.-","(\"CYP90B1\")","(\"steroid 22&alpha;-hydroxylase\")","CPD-707","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-3943","+","NADP","+","WATER"]
["RXN-4230","1.14.13.-","(\"CYP90B1\")","(\"steroid 22&alpha;-hydroxylase\")","CPD-709","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-3946","+","NADP","+","WATER"]
["RXN-773","1.14.13.-","(\"CYP90B1\")","(\"steroid 22&alpha;-hydroxylase\")","CPD-710","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-712","+","NADP","+","WATER"]
["RXN-715","1.14.13.-","(\"CYP90B1\")","(\"steroid 22&alpha;-hydroxylase\")","CPD-713","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-714","+","NADP","+","WATER"]
["RXN-7878","1.14.13.-","(\"CYP90B1\")","(\"steroid 22&alpha;-hydroxylase\")","CPD-7193","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-7192","+","NADP","+","WATER"]
["RXN-11531","1.14.13.-","(\"CYP90C1\" \"CYP90D1\")","(\"6-deoxotyphasterol C-23 hydroxylase [multifunctional]\" \"3-epi-6-deoxocathasterone C-23 hydroxylase [multifunctional]\")","3-epi-6-deoxocathasterone","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-720","+","NADP","+","WATER"]
["RXN-11529","1.14.13.-","(\"CYP90C1\" \"CYP90D1\")","(\"6-deoxotyphasterol C-23 hydroxylase [multifunctional]\" \"3-epi-6-deoxocathasterone C-23 hydroxylase [multifunctional]\")","CPD-3943","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","(22R,23R)-22,23-dihydroxycampesterol","+","NADP","+","WATER"]
["RXN-11530","1.14.13.-","(\"CYP90C1\" \"CYP90D1\")","(\"6-deoxotyphasterol C-23 hydroxylase [multifunctional]\" \"3-epi-6-deoxocathasterone C-23 hydroxylase [multifunctional]\")","CPD-3945","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","(22R,23R)-22,23-dihydroxy-campest-4-en-3-one","+","NADP","+","WATER"]
["RXN-12421","1.14.13.-","(\"CYP94B3\")","(\"jasmonoyl-isoleucine-12-hydroxylase\")","CPD-11259","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","(3R, 7S)-12-hydroxy-jasmonoyl-L-isoleucine","+","NADP","+","WATER"]
["RXN-9805","1.14.13.-","(\"CYP94C1\")","(\"fatty acid &omega;-hydroxylase\" \"fatty acid &omega;-hydroxylase\")","CPD-10514","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","910-EPOXY-18-HYDROXYSTEARATE","+","NADP","+","WATER"]
["RXN-9766","1.14.13.-","(\"dsoA\" \"dsoB\" \"dsoC\" \"dsoD\" \"dsoE\" \"dsoF\" \"tmm\")","(\"trimethylamine monooxygenase\" \"dimethylsulfoxide oxygenase\")","dimethyl sulfide","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","DMSO","+","NADP","+","WATER"]
["RXN-9767","1.14.13.-","(\"dsoA\" \"dsoB\" \"dsoC\" \"dsoD\" \"dsoE\" \"dsoF\")","(\"dimethylsulfoxide oxygenase\")","DMSO","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","dimethyl sulfone","+","NADP","+","WATER"]
["RXN-623","1.14.13.-","(\"dszA\")","(\"dibenzothiophene-5,5-dioxide monooxygenase\")","CPD-944","+",2,"NADH","+","OXYGEN-MOLECULE","+","PROTON","<->","CPD-945","+",2,"NAD","+","WATER"]
["RXN-621","1.14.13.-","(\"dszC\")","(\"dibenzothiophene monooxygenase\")","CPD-942","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<->","CPD-943","+","NAD","+","WATER"]
["RXN-622","1.14.13.-","(\"dszC\")","(\"dibenzothiophene monooxygenase\")","CPD-943","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<->","CPD-944","+","NAD","+","WATER"]
["RXN-11908","1.14.13.-","(\"EAH\")","(\"5-<i>epi</i>-aristolochene-1,3-dihydroxylase\")","(+)-5-<i>epi</i>-aristolochene","+",2,"NADPH","+",2,"OXYGEN-MOLECULE","+",2,"PROTON","<=>","CPD-4661","+",2,"NADP","+",2,"WATER"]
["RXN-4801","1.14.13.-","(\"EAH\")","(\"5-<i>epi</i>-aristolochene-1,3-dihydroxylase\")","(+)-5-<i>epi</i>-aristolochene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4663","+","NADP","+","WATER"]
["RXN-12918","1.14.13.-","(\"eryF\")","(\"6-deoxyerythronolide B 6S-monooxygenase\")","CPD-428","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","erythronolide B","+","NADP","+","WATER"]
["RXN-12926","1.14.13.-","(\"eryK\")","(\"erythromycin C-12 monooxygenase\")","erythromycin B","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","erythromycin A","+","NADP","+","WATER"]
["RXN-12925","1.14.13.-","(\"eryK\")","(\"erythromycin C-12 monooxygenase\")","erythromycin D","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","erythromycin C","+","NADP","+","WATER"]
["RXN-1142","1.14.13.-","(\"FAH1\")","(\"ferulate 5-hydroxylase\")","CONIFERYL-ALDEHYDE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","5-HYDROXY-CONIFERALDEHYDE","+","NADP","+","WATER"]
["RXN-12900","1.14.13.-","(\"FMO3\" \"tmm\")","(\"trimethylamine monooxygenase\" \"dimethylaniline monooxygenase (n-oxide forming) 3\")","TRIMETHYLAMINE","+","NADPH","+","OXYGEN-MOLECULE","-->","TRIMENTHLAMINE-N-O","+","NADP","+","WATER"]
["RXN-8197","1.14.13.-","(\"G10H\")","(\"geraniol 10-hydroxylase\")","GERANIOL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","(6<i>E</i>)-8-hydroxygeraniol","+","NADP","+","WATER"]
["RXN-10127","1.14.13.-","(\"GI:170525\")","(\"phenol 2-monooxygenase\")","CPD-10866","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9151","+","NADP","+","WATER"]
["RXN-10128","1.14.13.-","(\"GI:170525\")","(\"phenol 2-monooxygenase\")","CPD-10868","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9151","+","NADP","+","WATER"]
["RXN-10129","1.14.13.-","(\"GI:170525\")","(\"phenol 2-monooxygenase\")","CPD-10868","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9152","+","NADP","+","WATER"]
["RXN-1541","1.14.13.-","(\"IFS1\" \"CYP93G2\")","(\"naringenin 2-hydroxylase\" \"isoflavone synthase\")","(2<i>S</i>)-naringenin","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-3161","+","NADP","+","WATER"]
["RXN-11340","1.14.13.-","(\"IMT-6\")","(\"laurate hydroxylase\")","DODECANOATE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","&omega;-1","DODECANOATE","+","NADP","+","WATER"]
["RXN-12441","1.14.13.-","(\"JusB7H\")","(\"justicidin B 7-hydroxylase\")","justicidin B","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","diphyllin","+","NADP","+","WATER"]
["RXN-12691","1.14.13.-","(\"kshB\" \"kshA\" \"kshB\" \"kshA\" \"ORF17\")","(\"3-ketosteroid 9&alpha;-hydroxylase reductase component\" \"3-ketosteroid 9&alpha;-hydroxylase complex\" \"3-ketosteroid 9&alpha;-hydroxylase\")","androsta-1,4-diene-3,17-dione","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","9&alpha;-hydroxyandrosta-1,4-diene-3,17-dione","+","NAD","+","WATER"]
["RXN-12737","1.14.13.-","(\"kshB\" \"kshA\")","(\"3-ketosteroid 9&alpha;-hydroxylase complex\")","androst-4-en-3,17-dione","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","9&alpha;-hydroxy-androst-4-en-3,17-dione","+","NAD","+","WATER"]
["RXN-12739","1.14.13.-","(\"kshB\" \"kshA\")","(\"3-ketosteroid 9&alpha;-hydroxylase\")","3-one-23,24-bisnorchol-1,4-dien-22-yl-CoA","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","9&alpha;-hydroxy-3-oxo-23,24-bisnorchol-1,4-dien-22-yl-CoA","+","NAD","+","WATER"]
["RXN-12740","1.14.13.-","(\"kshB\" \"kshA\")","(\"3-ketosteroid 9&alpha;-hydroxylase\")","3-one-23,24-bisnorchol-4-en-22-oate","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","3-one-9-hydroxy-23,24-bisnorchol-4-en-22-oate","+","NAD","+","WATER"]
["RXN-12738","1.14.13.-","(\"kshB\" \"kshA\")","(\"3-ketosteroid 9&alpha;-hydroxylase\")","3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","9&alpha;-hydroxy-androst-4-en-3-one-17-propanoyl-CoA","+","NAD","+","WATER"]
["R361-RXN","1.14.13.-","(\"ntnM\" \"ntnA\")","(\"toluene monooxygenase / 4-nitrotoluene monooxygenase\")","CPD-701","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-702","+","NAD","+","WATER"]
["RXN-12913","1.14.13.-","(\"oleP\")","(\"8,8a-deoxyoleandolide monooxygenase\")","8,8a-deoxyoleandolide","+","NADPH","+","OXYGEN-MOLECULE","-->","oleandolide","+","NADP","+","WATER","+","PROTON"]
["RXN0-2042","1.14.13.-","(\"paaE\" \"paaC\" \"paaB\" \"paaA\" \"paaE\" \"paaA\" \"paaC\" \"paaB\")","(\"ring 1,2-phenylacetyl-CoA epoxidase\" \"ring 1,2-phenylacetyl-CoA epoxidase\")","CPD-207","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA","+","NADP","+","WATER"]
["RXN-12654","1.14.13.-","(\"penE\")","(\"1-deoxy-11-oxopentalenate oxygenase\")","1-deoxy-11-oxopentalenate","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","pentalenolactone D","+","NADP","+","WATER"]
["RXN-12653","1.14.13.-","(\"penM\")","(\"pentalenolactone synthase\")","pentalenolactone F","+","NADPH","+","OXYGEN-MOLECULE","-->","pentalenolactone","+","NADP","+",2,"WATER"]
["RXN-11898","1.14.13.-","(\"phzS\" \"phzM\")","(\"pyocyanin hydroxylase [multifunctional]\")","5-methyl-phenazine-1-carboxylate","+","NADH","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","pyocyanin","+","NAD","+","CARBON-DIOXIDE","+","WATER"]
["RXN-11493","1.14.13.-","(\"pOT435\")","(\"limonene hydroxylase\")","CPD-8785","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","perillyl alcohol","+","NAD","+","WATER"]
["RXN-12661","1.14.13.-","(\"ptlE\")","(\"1-deoxy-11-oxopentalenate monooxygenase (neopentalenolactone D producing)\")","1-deoxy-11-oxopentalenate","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","neopentalenolactone D","+","NADP","+","WATER"]
["RXN-12658","1.14.13.-","(\"ptlF\" \"penF\")","(\"11&beta;-hydroxy-1-deoxypentalante dehydrogenase\" \"11&beta;-hydroxy-1-deoxypentalante dehydrogenase\")","11&beta;-hydroxy-1-deoxypentalenate","+","NAD","-->","1-deoxy-11-oxopentalenate","+","NADH","+","PROTON"]
["RXN-12652","1.14.13.-","(\"ptlI\" \"pntI\")","(\"pentalenene oxygenase\" \"pentalenene oxygenase\")","pentalen-13-al","+","NADPH","+","OXYGEN-MOLECULE","-->","1-deoxypentalenate","+","NADP","+","WATER"]
["RXN-11926","1.14.13.-","(\"SMO1-1\")","(\"4,4-dimethyl-9&beta;,19-cyclopropylsterol-4&alpha;-methyl oxidase\")","24-methylenecycloartanol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","-->","4&alpha;-hydroxymethyl,4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-ergost-24(24<sup>1</sup>)-en-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","WATER"]
["RXN-11948","1.14.13.-","(\"SMO1-1\")","(\"4,4-dimethyl-9&beta;,19-cyclopropylsterol-4&alpha;-methyl oxidase\")","4&alpha;-formyl,4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-cholest-24-en-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","<=>","4&alpha;-carboxy,4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-cholest-24-en-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","WATER"]
["RXN-11927","1.14.13.-","(\"SMO1-1\")","(\"4,4-dimethyl-9&beta;,19-cyclopropylsterol-4&alpha;-methyl oxidase\")","4&alpha;-formyl,4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-ergost-24(24<sup>1</sup>)-en-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","-->","4&alpha;-carboxy-4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-ergost-24(24<sup>1</sup>)-en-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","WATER"]
["RXN-11947","1.14.13.-","(\"SMO1-1\")","(\"4,4-dimethyl-9&beta;,19-cyclopropylsterol-4&alpha;-methyl oxidase\")","4&alpha;-hydroxymethyl,4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-cholest-24-en-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","<=>","4&alpha;-formyl,4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-cholest-24-en-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+",2,"WATER"]
["RXN-11925","1.14.13.-","(\"SMO1-1\")","(\"4,4-dimethyl-9&beta;,19-cyclopropylsterol-4&alpha;-methyl oxidase\")","4&alpha;-hydroxymethyl,4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-ergost-24(24<sup>1</sup>)-en-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","-->","4&alpha;-formyl,4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-ergost-24(24<sup>1</sup>)-en-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+",2,"WATER"]
["RXN-11946","1.14.13.-","(\"SMO1-1\")","(\"4,4-dimethyl-9&beta;,19-cyclopropylsterol-4&alpha;-methyl oxidase\")","CYCLOARTENOL","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","<=>","4&alpha;-hydroxymethyl,4&beta;,14&alpha;-dimethyl-9&beta;,19-cyclo-5&alpha;-cholest-24-en-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","WATER"]
["RXN-11958","1.14.13.-","(\"SMO2-1\")","(\"4-&alpha;-methyl-&Delta;7-sterol-4&alpha;-methyl oxidase\")","4&alpha;-formyl-5&alpha;-cholesta-7,24-dien-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","<=>","4&alpha;-carboxy-5&alpha;-cholesta-7,24-dien-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","WATER"]
["RXN-11932","1.14.13.-","(\"SMO2-1\")","(\"4-&alpha;-methyl-&Delta;7-sterol-4&alpha;-methyl oxidase\")","4&alpha;-formyl-ergosta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","-->","4&alpha;-carboxy-ergosta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","WATER"]
["RXN-11937","1.14.13.-","(\"SMO2-1\")","(\"4-&alpha;-methyl-&Delta;7-sterol-4&alpha;-methyl oxidase\")","4&alpha;-formyl-stigmasta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","-->","4&alpha;-carboxy-stigmasta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","WATER"]
["RXN-11957","1.14.13.-","(\"SMO2-1\")","(\"4-&alpha;-methyl-&Delta;7-sterol-4&alpha;-methyl oxidase\")","4&alpha;-hydroxymethyl-5&alpha;-cholesta-7,24-dien-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","<=>","4&alpha;-formyl-5&alpha;-cholesta-7,24-dien-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+",2,"WATER"]
["RXN-11931","1.14.13.-","(\"SMO2-1\")","(\"4-&alpha;-methyl-&Delta;7-sterol-4&alpha;-methyl oxidase\")","4&alpha;-hydroxymethyl-ergosta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","-->","4&alpha;-formyl-ergosta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+",2,"WATER"]
["RXN-11936","1.14.13.-","(\"SMO2-1\")","(\"4-&alpha;-methyl-&Delta;7-sterol-4&alpha;-methyl oxidase\")","4&alpha;-hydroxymethyl-stigmasta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","-->","4&alpha;-formyl-stigmasta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+",2,"WATER"]
["RXN-11956","1.14.13.-","(\"SMO2-1\")","(\"4-&alpha;-methyl-&Delta;7-sterol-4&alpha;-methyl oxidase\")","4&alpha;-methyl-5&alpha;-cholesta-7,24-dien-3&beta;-ol","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","<=>","4&alpha;-hydroxymethyl-5&alpha;-cholesta-7,24-dien-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","WATER"]
["RXN-11930","1.14.13.-","(\"SMO2-1\")","(\"4-&alpha;-methyl-&Delta;7-sterol-4&alpha;-methyl oxidase\")","CPD-4101","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","-->","4&alpha;-hydroxymethyl-ergosta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","WATER"]
["RXN-11935","1.14.13.-","(\"SMO2-1\")","(\"4-&alpha;-methyl-&Delta;7-sterol-4&alpha;-methyl oxidase\")","CPD-4124","+","NADH","+","a ferricytochrome <i>b<sub>5</sub></i>","+","OXYGEN-MOLECULE","-->","4&alpha;-hydroxymethyl-stigmasta-7,24(24<sup>1</sup>)-dien-3&beta;-ol","+","NAD","+","a ferrocytochrome <i>b<SUB>5</SUB></i>","+","WATER"]
["RXN-8855","1.14.13.-","(\"taxoid 14&beta;-hydroxylase\")","(\"taxoid 14&beta;-hydroxylase\")","10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<->","10&beta;,14&beta;-dihydroxytaxa-4(20),11-dien-5&alpha;-yl acetate","+","NADP","+","WATER"]
["M-CRESOL-METHYLCATECHOL-RXN","1.14.13.-","(\"tbuU\" \"tbuA2\" \"tbuA1\" \"tbuC\" \"tbuV\" \"tbuB\")","(\"toluene 3-monooxygenase\")","4-methylphenol","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","4-METHYLCATECHOL","+","NAD","+","WATER"]
["TOLUENE-3-MONOOXYGENASE-RXN","1.14.13.-","(\"tbuU\" \"tbuA2\" \"tbuA1\" \"tbuC\" \"tbuV\" \"tbuB\")","(\"toluene 3-monooxygenase\")","TOLUENE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","4-methylphenol","+","NAD","+","WATER"]
["RXN-10125","1.14.13.-","(\"tfdBI\" \"tfdBII\" \"GI:170525\")","(\"phenol 2-monooxygenase\" \"2,4-dichlorophenol monooxygenase II\" \"2,4-dichlorophenol 6-monooxygenase I\")","CPD-10870","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9152","+","NADP","+","WATER"]
["RXN-9631","1.14.13.-","(\"THAH\")","(\"thalianol hydroxylase\")","CPD-10263","+","NAD(P)H","+","OXYGEN-MOLECULE","-->","a thalian-diol","+","NAD(P)+","+","WATER"]
["TOLUENE-4-MONOOXYGENASE-RXN","1.14.13.-","(\"tmoA\" \"tmoB\" \"tmoE\" \"tmoD\" \"tmoC\" \"tmoF\")","(\"toluene-4-monooxygenase\")","TOLUENE","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","4-methylphenol","+","an oxidized electron acceptor","+","WATER"]
["O-CRESOL-METHYLCATECHOL-RXN","1.14.13.-","(\"tomA4\" \"tomA1\" \"tomA3\" \"tomA5\" \"tomA2\")","(\"toluene <i>ortho</i>-monooxygenase\")","2-methylphenol","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-111","+","NAD","+","WATER"]
["TOLUENE-2-MONOOXYGENASE-RXN","1.14.13.-","(\"tomA4\" \"tomA1\" \"tomA3\" \"tomA5\" \"tomA2\")","(\"toluene <i>ortho</i>-monooxygenase\")","TOLUENE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","2-methylphenol","+","NAD","+","WATER"]
["2-OCTAPRENYLPHENOL-HYDROX-RXN","1.14.13.-","(\"ubiB\")","(\"2-octaprenylphenol hydroxylase\")","2-OCTAPRENYLPHENOL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","3-(<i>all-trans</i>-octaprenyl)benzene-1,2-diol","+","NADP","+","WATER"]
["2-OCTAPRENYL-6-METHOXYPHENOL-HYDROX-RXN","1.14.13.-","(\"ubiH\")","(\"2-octaprenyl-6-methoxyphenol hydroxylase\")","2-methoxy-6-(<i>all-trans</i>-octaprenyl)phenol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","2-methoxy-6-<i>all trans</i>-octaprenyl-2-methoxy-1,4-benzoquinol","+","NADP","+","WATER"]
["TOLUENE-SIDE-CHAIN-MONOOXYGENASE-RXN","1.14.13.-","(\"xylA\" \"xylM\" \"ntnM\" \"ntnA\")","(\"toluene monooxygenase / 4-nitrotoluene monooxygenase\" \"xylene monooxygenase\")","TOLUENE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","BENZYL-ALCOHOL","+","NAD","+","WATER"]
["RXN-9908","1.14.13.-","(\"xylA\" \"xylM\")","(\"xylene monooxygenase\")","CPD-10654","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10659","+","NAD","+","WATER"]
["R546-RXN","1.14.13.-",null,"(\"2-oxo-&Delta;<sup>3</sup>-4,5,5-trimethylcyclopentenyl acetyl coA 1,2-monooxygenase\")","CPD-867","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-868","+","NADP","+","WATER"]
["3-5-XYLENOL-METHYLHYDROXYLASE-RXN","1.14.13.-",null,"(\"3,5-xylenol methylhydroxylase\")","3-methylphenol","+","NADH","+","OXYGEN-MOLECULE","-->","3-OH-BENZYL-ALCOHOL","+","NAD","+","OH"]
["IMIDHYD-RXN","1.14.13.-",null,"(\"4-imidazolone-5-propionate oxidase\")",2,"4-IMIDAZOLONE-5-PROPIONATE","+",2,"a reduced electron acceptor","+","OXYGEN-MOLECULE","-->",2,"HYDANTOIN-5-PROPIONATE","+",2,"an oxidized electron acceptor","+",2,"PROTON"]
["RXN-8009","1.14.13.-",null,"(\"chalcone 3-hydroxylase\")","CPD-3041","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","BUTEIN","+","NADP","+","WATER"]
["RXN-8735","1.14.13.-",null,"(\"deoxypodophyllotoxin 6-hydroxylase\")","CPD-8958","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8960","+","NADP","+","WATER"]
["RXN-12901","1.14.13.-",null,"(\"dimethylamine monooxygenase\")","DIMETHYLAMINE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","METHYLAMINE","+","FORMALDEHYDE","+","NADP","+","WATER"]
["RXN-9807","1.14.13.-",null,"(\"fatty acid &omega;-hydroxylase\")","(9R,10S)-dihydroxystearate","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","91018-TRIHYDROXYSTEARATE","+","NADP","+","WATER"]
["RXN-11336","1.14.13.-",null,"(\"laurate &omega;-hydroxylase\")","DODECANOATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-12282","+","NAD","+","WATER"]
["R307-RXN","1.14.13.-",null,"(\"resorcinol hydroxylase\")","CPD-623","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8130","+","NAD","+","WATER"]
["RXN-8707","1.14.13.-",null,"(\"tryptamine 5-hydroxylase\")","TRYPTAMINE","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","SEROTONIN","+","NAD(P)+","+","WATER"]
["RXN-12525","1.14.13.-",null,null,"(+)-&alpha;-santalene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","(+)-&alpha;-santalol","+","NADP","+","WATER"]
["RXN-12656","1.14.13.-",null,null,"(<i>S</i>)-&beta;-macrocarpene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","[4-(5,5-dimethylcyclohex-1-en-1-yl)-cyclohex-1-en-1-yl] methanol","+","NADP","+","WATER"]
["RXN-11770","1.14.13.-",null,null,"(2-<i>trans</i>-6-<i>trans</i>)-farnesoate","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","juvenile hormone III acid","+","NADP","+","WATER"]
["RXN-8619","1.14.13.-",null,null,"(3<i>R</i>,6<i>E</i>)-nerolidol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","(3<i>E</i>)-4,8-dimethylnona-1,3,7-triene","+","but-1-en-3-one","+","NADP","+",2,"WATER"]
["RXN-12657","1.14.13.-",null,null,"[4-(5,5-dimethylcyclohex-1-en-1-yl)-cyclohex-1-en-1-yl] methanol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carbaldehyde","+","NADP","+",2,"WATER"]
["RXN-12602","1.14.13.-",null,null,"<i>ent</i>-isokaurene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","kauralexin B1","+","NADP","+","WATER"]
["RXN-12879","1.14.13.-",null,null,"<i>ent</i>-isokaurene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","<i>ent</i>-2&alpha;-hydroxyisokaurene","+","NADP","+","WATER"]
["RXN-12599","1.14.13.-",null,null,"<i>ent</i>-kaurene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","kauralexin A1","+","NADP","+","WATER"]
["RXN-8085","1.14.13.-",null,null,"24-hydroxy-&beta;-amyrin","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-7610","+","NADP","+","WATER"]
["RXN-9234","1.14.13.-",null,null,"2-methoxy-6-(<i>all-trans</i>-decaprenyl)phenol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","2-methoxy-6-<i>all trans</i>-decaprenyl-2-methoxy-1,4-benzoquinol","+","NADP","+","WATER"]
["RXN-9226","1.14.13.-",null,null,"2-methoxy-6-(<i>all-trans</i>-heptaprenyl)phenol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","2-methoxy-6-<i>all trans</i>-heptaprenyl-2-methoxy-1,4-benzoquinol","+","NADP","+","WATER"]
["RXN3O-58","1.14.13.-",null,null,"3-HEXAPRENYL-4-HYDROXYBENZOATE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","3,4-dihydroxy-5-<i>all-trans</i>-hexaprenylbenzoate","+","NADP","+","WATER"]
["RXN-9277","1.14.13.-",null,null,"3-OCTAPRENYL-4-HYDROXYBENZOATE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","3,4-dihydroxy-5-<i>all-trans</i>-octaprenylbenzoate","+","NADP","+","WATER"]
["RXN-12788","1.14.13.-",null,null,"3-oxo-24-ethyl-cholest-4-ene","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","3-oxo-24-ethyl-26-hydroxy-cholest-4-ene","+","NAD","+","WATER"]
["RXN-12605","1.14.13.-",null,null,"4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carbaldehyde","+","NADPH","+","OXYGEN-MOLECULE","-->","zealexin A1","+","NADP","+","WATER"]
["RXN-9228","1.14.13.-",null,null,"6-methoxy-3-methyl-2-<i>all-trans</i>-heptaprenyl-1,4-benzoquinol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9861","+","NADP","+","WATER"]
["RXN-9408","1.14.13.-",null,null,"a limonene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","a limonene-1,2-epoxide","+","NADP","+","WATER"]
["RXN-12257","1.14.13.-",null,null,"BENZOATE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","6-hydroxy-2-cyclohexen-one-carboxylate","+","NADP"]
["RXN-12884","1.14.13.-",null,null,"CPD-4751","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","<i>ent</i>-11&beta;-hydroxycassa-12,15-diene","+","NADP","+","WATER"]
["RXN-12883","1.14.13.-",null,null,"CPD-4754","+",3,"NADPH","+",3,"OXYGEN-MOLECULE","+",2,"PROTON","<=>","(-)-9&beta;-pimara-7,15-dien-19-oate","+",3,"NADP","+",4,"WATER"]
["RXN-8083","1.14.13.-",null,null,"CPD-6948","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-7609","+","NADP","+","WATER"]
["RXN-8515","1.14.13.-",null,null,"CPD-8695","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8705","+","NADP","+","WATER"]
["RXN-8519","1.14.13.-",null,null,"CPD-8696","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8709","+","NADP","+","WATER"]
["RXN-8523","1.14.13.-",null,null,"CPD-8697","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8714","+","NADP","+","WATER"]
["RXN-8535","1.14.13.-",null,null,"CPD-8699","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8726","+","NADP","+","WATER"]
["RXN-8518","1.14.13.-",null,null,"CPD-8707","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-8708","+","NADP","+","WATER"]
["RXN-8520","1.14.13.-",null,null,"CPD-8709","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8710","+","NADP","+","WATER"]
["RXN-8522","1.14.13.-",null,null,"CPD-8711","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-8712","+","NADP","+","WATER"]
["RXN-8524","1.14.13.-",null,null,"CPD-8714","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8715","+","NADP","+","WATER"]
["RXN-8526","1.14.13.-",null,null,"CPD-8716","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-8717","+","NADP","+","WATER"]
["RXN-8531","1.14.13.-",null,null,"CPD-8721","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8722","+","NADP","+","WATER"]
["RXN-9286","1.14.13.-",null,null,"CPD-9852","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","3,4-dihydroxy-5-<i>all-trans</i>-heptaprenylbenzoate","+","NADP","+","WATER"]
["RXN-9224","1.14.13.-",null,null,"CPD-9853","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","3-(<i>all-trans</i>-heptaprenyl)benzene-1,2-diol","+","NADP","+","WATER"]
["RXN-9232","1.14.13.-",null,null,"CPD-9862","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","3-(<i>all-trans</i>-decaprenyl)benzene-1,2-diol","+","NADP","+","WATER"]
["RXN-9239","1.14.13.-",null,null,"CPD-9863","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","3-(<i>all-trans</i>-nonaprenyl)benzene-1,2-diol","+","NADP","+","WATER"]
["RXN-9279","1.14.13.-",null,null,"CPD-9864","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","3,4-dihydroxy-5-<i>all-trans</i>-decaprenylbenzoate","+","NADP","+","WATER"]
["RXN-12597","1.14.13.-",null,null,"kauralexin A1","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","kauralexin A3","+","NADP","+","WATER"]
["RXN-12598","1.14.13.-",null,null,"kauralexin A3","+","NADPH","+","OXYGEN-MOLECULE","-->","NADP","+","kauralexin A2","+","WATER"]
["RXN-12600","1.14.13.-",null,null,"kauralexin B1","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","kauralexin B3","+","NADP","+","WATER"]
["RXN-12601","1.14.13.-",null,null,"kauralexin B3","+","NADPH","+","OXYGEN-MOLECULE","-->","NADP","+","kauralexin B2","+","WATER"]
["RXN-9278","1.14.13.-",null,null,"NONAPRENYL-4-HYDROXYBENZOATE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","3,4-dihydroxy-5-<i>all-trans</i>-nonaprenylbenzoate","+","NADP","+","WATER"]
["RXN-12885","1.14.13.-",null,null,"taxusin","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","7&beta;-hydroxytaxusin","+","NADP","+","WATER"]
["SALICYLATE-1-MONOOXYGENASE-RXN","1.14.13.1","(\"nahG\" \"nahW\" \"salA\")","(\"salicylate 1-hydroxylase\" \"salicylate hydroxylase\" \"salicylate hydroxylase\")","CPD-110","+","NADH","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CATECHOL","+","CARBON-DIOXIDE","+","NAD","+","WATER"]
["RXN-10078","1.14.13.1","(\"salA\")","(\"salicylate 1-hydroxylase\")","CPD-10575","+","NADH","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","4-METHYLCATECHOL","+","CARBON-DIOXIDE","+","NAD","+","WATER"]
["RXN-9912","1.14.13.1","(\"salA\")","(\"salicylate 1-hydroxylase\")","CPD-10576","+","NADH","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-9152","+","CARBON-DIOXIDE","+","NAD","+","WATER"]
["RXN-9914","1.14.13.1","(\"salA\")","(\"salicylate 1-hydroxylase\")","CPD-10663","+","NADH","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-9152","+","CARBON-DIOXIDE","+","NAD","+","WATER"]
["RXN-10079","1.14.13.1","(\"salA\")","(\"salicylate 1-hydroxylase\")","CPD-10664","+","NADH","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","4-METHYLCATECHOL","+","CARBON-DIOXIDE","+","NAD","+","WATER"]
["1.14.13.10-RXN","1.14.13.10",null,"(\"2,6-dihydroxypyridine 3-monooxygenase\" \"2,6-dihydroxypyridine oxidase\")","CPD-123","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","NAD","+","CPD-2301","+","WATER"]
["RXN-7981","1.14.13.100",null,null,"cholest-5-ene-3&beta;,26-diol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","7-ALPHA27-DIHYDROXYCHOLESTEROL","+","NADP","+","WATER"]
["RXN-7980","1.14.13.100",null,null,"CPD-7285","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-7286","+","NADP","+","WATER"]
["1.14.13.101-RXN","1.14.13.101","(\"sno1\" \"pno\" \"pno\")","(\"pyrrolizidine alkaloid N-oxygenase\" \"pyrrolizidine alkaloid N-oxygenase\" \"senecionine N-oxygenase\")","CPD-8986","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8987","+","NADP","+","WATER"]
["RXN-8386","1.14.13.102","(\"CYP71AJ1\")","(\"psoralen synthase\")","CPD-8191","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","PHYTOALEXIN-CMPD","+","NADP","+","ACETONE","+",2,"WATER"]
["1.14.13.103-RXN","1.14.13.103",null,"(\"8-dimethylallylnaringenin 2'-hydroxylase\")","CPD-9440","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9442","+","NAD(P)+","+","WATER"]
["1.14.13.104-RXN","1.14.13.104","(\"MFS\")","(\"(+)-menthofuran synthase\")","CPD-4942","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4981","+","NADP","+",2,"WATER"]
["RXN-9420","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","(-)-isodihydrocarvone","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10064","+","NADP","+","WATER"]
["RXN-9391","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","(+)-dihydrocarvone","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10044","+","NADP","+","WATER"]
["RXN-9435","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","(+)-isodihydrocarvone","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10068","+","NADP","+","WATER"]
["RXN-9414","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","a 1-hydroxy-2-oxolimonene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","a 3-isopropenyl-4-hydroxy-hexano-6-lactone","+","NADP","+","WATER"]
["RXN-9390","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","a dihydrocarvone","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","a 4-isopropenyl-7-methyloxepan-2-one","+","NADP","+","WATER"]
["RXN-9440","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","a menthone","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","a 7-isopropyl-4-methyloxepan-2-one","+","NADP","+","WATER"]
["RXN-9395","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","an iso dihydrocarvone","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","a 6-isopropenyl-3-methyloxepan-2-one","+","NADP","+","WATER"]
["RXN-9431","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","CPD-10041","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10069","+","NADP","+","WATER"]
["RXN-9415","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","CPD-10057","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10059","+","NADP","+","WATER"]
["RXN-9416","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","CPD-10058","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10060","+","NADP","+","WATER"]
["RXN-9442","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","CPD-10102","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-10108","+","NADP","+","WATER"]
["RXN-9441","1.14.13.105",null,"(\"monocyclic monoterpene ketone monooxygenase\")","CPD-1909","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-10107","+","NADP","+","WATER"]
["RXN-9396","1.14.13.105",null,null,"(+)-dihydrocarvone","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-10048","+","NADP","+","WATER"]
["RXN-9955","1.14.13.105",null,null,"a 3-isopropenyl-4-hydroxy-hexano-6-lactone","-->","a 3-isopropenyl-6-oxoheptanoate"]
["RXN-9350","1.14.13.106","(\"SCO5223\")","(\"<i>epi</i>-isozizaene 5-monooxygenase\")","CPD-9959","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9960","+","NADP","+","WATER"]
["RXN-9351","1.14.13.106","(\"SCO5223\")","(\"<i>epi</i>-isozizaene 5-monooxygenase\")","CPD-9959","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9961","+","NADP","+","WATER"]
["RXN-9352","1.14.13.106","(\"SCO5223\")","(\"<i>epi</i>-isozizaene 5-monooxygenase\")","CPD-9960","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9962","+","NADP","+",2,"WATER"]
["RXN-9353","1.14.13.106","(\"SCO5223\")","(\"<i>epi</i>-isozizaene 5-monooxygenase\")","CPD-9961","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9962","+","NADP","+",2,"WATER"]
["RXN-9409","1.14.13.107",null,"(\"limonene 1,2-monooxygenase\")","CPD-4886","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","a (4S)-limonene-1,2-epoxide","+","NAD(P)+","+","WATER"]
["RXN-9407","1.14.13.107",null,"(\"limonene 1,2-monooxygenase\")","CPD-8785","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","a (4R)-limonene-1,2-epoxide","+","NAD(P)+","+","WATER"]
["RXN-8507","1.14.13.108",null,"(\"abietadiene hydroxylase\")","abieta-7,13-diene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","abieta-7,13-dien-18-ol","+","NADP","+","WATER"]
["RXN-8508","1.14.13.109","(\"CYP720B1\")","(\"abietadienol hydroxylase\")","abieta-7,13-dien-18-ol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8692","+","NADP","+","WATER"]
["RXN-8510","1.14.13.109","(\"CYP720B1\")","(\"abietadienol hydroxylase\")","abieta-7,13-diene-18-al","+","NADPH","+","OXYGEN-MOLECULE","-->","abieta-7,13-diene-18-oate","+","NADP","+","WATER"]
["RXN-12799","1.14.13.109",null,null,"abieta-7,13-dien-18-ol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","abieta-7,13-diene-18-al","+","NADP","+",2,"WATER"]
["TRANS-CINNAMATE-4-MONOOXYGENASE-RXN","1.14.13.11","(\"ATC4H\")","(\"cinnamate 4-hydroxylase\")","CPD-674","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","COUMARATE","+","WATER"]
["RXN-10626","1.14.13.110",null,"(\"geranylgeraniol 18-hydroxylase\")","CPD-9087","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-11423","+","NADP","+","WATER"]
["RXN-9770","1.14.13.111","(\"ssuD\" \"msmB\" \"msmA\" \"msmC\" \"msmD\")","(\"methanesulfonate monooxygenase\" \"alkanesulfonate monooxygenase\")","CPD-3746","+","NADH","+","OXYGEN-MOLECULE","-->","FORMALDEHYDE","+","SO3","+","NAD","+","WATER"]
["RXN-11101","1.14.13.112","(\"CYP90C1\" \"CYP90D1\")","(\"6-deoxotyphasterol C-23 hydroxylase [multifunctional]\" \"3-epi-6-deoxocathasterone C-23 hydroxylase [multifunctional]\")","CPD-3946","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-717","+","NADP","+","WATER"]
["RXN-11052","1.14.13.112",null,null,"CPD-712","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-720","+","NADP","+","WATER"]
["RXN-11186","1.14.13.113","(\"hpxO\")","(\"FAD-dependent urate hydroxylase\")","URATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","5-HYDROXYISOURATE","+","NAD","+","WATER"]
["RXN-7573","1.14.13.114","(\"nicC\")","(\"6-hydroxynicotinate 3-monooxygenase\" \"6-hydroxynicotinate 3-monooxygenase\")","6-HYDROXY-NICOTINATE","+","NADH","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","2-5-DIHYDROXYPYRIDINE","+","NAD","+","CARBON-DIOXIDE","+","WATER"]
["RXN-9689","1.14.13.115","(\"CYP71AJ4\")","(\"angelicin synthase\")","CPD-9799","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-9815","+","ACETONE","+","NADP","+",2,"WATER"]
["RXN-8922","1.14.13.116",null,"(\"geranylhydroquinone 3''-hydroxylase\")","CPD-9319","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9320","+","NADP","+","WATER"]
["RXN-9638","1.14.13.117","(\"CYP79D1\" \"CYP79D2\" \"CYP79D3\" \"CYP79D4\")","(\"isoleucine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\")","<i>N</i>-hydroxy-L-isoleucine","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","<i>N,N</i>-dihydroxy-L-isoleucine","+","NADP","+","WATER"]
["RXN-9636","1.14.13.117","(\"CYP79D1\" \"CYP79D2\" \"CYP79D3\" \"CYP79D4\")","(\"isoleucine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\")","ILE","+","NADPH","+","OXYGEN-MOLECULE","-->","<i>N</i>-hydroxy-L-isoleucine","+","NADP","+","WATER"]
["1.14.13.117-RXN","1.14.13.117","(\"CYP79D3\" \"CYP79D2\" \"CYP79D4\" \"CYP79D1\")","(\"valine <i>N</i>-monooxygenase (oxime forming)\" \"isoleucine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\")","ILE","+",2,"NADPH","+",2,"OXYGEN-MOLECULE","+",2,"PROTON","<=>","CPD-10273","+",2,"NADP","+","CARBON-DIOXIDE","+",3,"WATER"]
["RXN-9639","1.14.13.117","(\"CYP79D4\" \"CYP79D3\" \"CYP79D2\" \"CYP79D1\")","(\"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"isoleucine <i>N</i>-monooxygenase (oxime forming)\")","<i>N,N</i>-dihydroxy-L-isoleucine","+","PROTON","-->","CPD-10273","+","CARBON-DIOXIDE","+","WATER"]
["RXN-5064","1.14.13.118","(\"CYP79D1\" \"CYP79D2\" \"CYP79D3\" \"CYP79D4\")","(\"isoleucine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\")","<i>N</i>-hydroxy-L-valine","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","<i>N,N</i>-dihydroxy-L-valine","+","NADP","+","WATER"]
["RXN-5063","1.14.13.118","(\"CYP79D1\" \"CYP79D2\" \"CYP79D3\" \"CYP79D4\")","(\"isoleucine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\")","VAL","+","NADPH","+","OXYGEN-MOLECULE","-->","<i>N</i>-hydroxy-L-valine","+","NADP","+","WATER"]
["1.14.13.118-RXN","1.14.13.118","(\"CYP79D2\" \"CYP79D1\" \"CYP79D3\" \"CYP79D4\")","(\"isoleucine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\")","VAL","+",2,"NADPH","+",2,"OXYGEN-MOLECULE","+",2,"PROTON","<=>","2-METHYLPROPANAL-OXIME","+",2,"NADP","+","CARBON-DIOXIDE","+",3,"WATER"]
["RXN-5065","1.14.13.118","(\"CYP79D3\" \"CYP79D4\" \"CYP79D1\" \"CYP79D2\")","(\"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\" \"isoleucine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\")","<i>N,N</i>-dihydroxy-L-valine","+","PROTON","-->","2-METHYLPROPANAL-OXIME","+","CARBON-DIOXIDE","+","WATER"]
["1.14.13.119-RXN","1.14.13.119",null,null,"(+)-5-<i>epi</i>-aristolochene","+",2,"NAD(P)H","+",2,"OXYGEN-MOLECULE","+",2,"PROTON","<=>","CPD-4661","+",2,"NAD(P)+","+",2,"WATER"]
["BENZOATE-4-MONOOXYGENASE-RXN","1.14.13.12","(\"bphA\")","(\"benzoate 4-monooxygenase\")","NADPH","+","BENZOATE","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","4-hydroxybenzoate","+","WATER"]
["RXN-8971","1.14.13.120",null,"(\"costunolide synthase\")","germacra-1(10),4,11(13)-trien-12-oate","+","NADPH","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","(+)-costunolide","+","NADP","+",2,"WATER"]
["RXN-4842","1.14.13.121","(\"HPO\")","(\"premnaspirodiene oxygenase\")","(-)-vetispiradiene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","solavetivol","+","NADP","+","WATER"]
["RXN-11907","1.14.13.121","(\"HPO\")","(\"premnaspirodiene oxygenase\")","solavetivol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4721","+","NADP","+",2,"WATER"]
["RXN-7677","1.14.13.122","(\"CAO\" \"NOL\")","(\"chlorphyll b reductase\" \"chlorophyllide <i>a</i> oxygenase\")","7<sup>1</sup>-hydroxychlorophyllide <i>a</i>","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-7014","+","NADP","+",2,"WATER"]
["RXN-7676","1.14.13.122","(\"CAO\")","(\"chlorophyllide <i>a</i> oxygenase\")","CHLOROPHYLLIDE-A","+","NADPH","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","7<sup>1</sup>-hydroxychlorophyllide <i>a</i>","+","NADP","+","WATER"]
["RXN-8962","1.14.13.123","(\"GAO1\" \"GAO1\" \"GAO1\")","(\"germacrene A alcohol dehydrogenase/hydroxylase\" \"germacrene A alcohol dehydrogenase/hydroxylase\" \"germacrene A alcohol dehydrogenase/hydroxylase\" \"germacrene A hydroxylase\")","(+)-germacrene A","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9411","+","NADP","+","WATER"]
["RXN-12068","1.14.13.124","(\"AT5G05260\")","(\"L-phenylalanine <i>N</i>-monooxygenase\")","<i>N,N</i>-dihydroxy-L-phenylalanine","+","PROTON","-->","(<i>E</i>)-phenylacetaldehyde oxime","+","CARBON-DIOXIDE","+","WATER"]
["RXN-12067","1.14.13.124","(\"AT5G05260\")","(\"L-phenylalanine <i>N</i>-monooxygenase\")","<i>N</i>-hydroxy-L-phenylalanine","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","<i>N,N</i>-dihydroxy-L-phenylalanine","+","NADP","+","WATER"]
["RXN-12066","1.14.13.124","(\"AT5G05260\")","(\"L-phenylalanine <i>N</i>-monooxygenase\")","PHE","+","NADPH","+","OXYGEN-MOLECULE","-->","<i>N</i>-hydroxy-L-phenylalanine","+","NADP","+","WATER"]
["RXN-4602","1.14.13.124","(\"AT5G05260\")","(\"L-phenylalanine <i>N</i>-monooxygenase\")","PHE","+",2,"NADPH","+",2,"OXYGEN-MOLECULE","+",2,"PROTON","<=>","(<i>E</i>)-phenylacetaldehyde oxime","+",2,"NADP","+","CARBON-DIOXIDE","+",3,"WATER"]
["RXN-1402","1.14.13.125","(\"CYP79B2\" \"CYP79B3\")","(\"<i>N,N</i>-dihydroxy-L-tryptophan decarboxylase [multifunctional]\" \"L-tryptophan <i>N</i>-monooxygenase\")","TRP","+",2,"NADPH","+",2,"OXYGEN-MOLECULE","+",2,"PROTON","<=>","(<i>E</i>)-indol-3-ylacetaldoxime","+",2,"NADP","+","CARBON-DIOXIDE","+",3,"WATER"]
["RXN-12063","1.14.13.125","(\"CYP79B3\" \"CYP79B2\")","(\"L-tryptophan <i>N</i>-monooxygenase\" \"<i>N,N</i>-dihydroxy-L-tryptophan decarboxylase [multifunctional]\")","<i>N,N</i>-dihydroxy-L-tryptophan","+","PROTON","-->","(<i>E</i>)-indol-3-ylacetaldoxime","+","CARBON-DIOXIDE","+","WATER"]
["RXN-12062","1.14.13.125","(\"CYP79B3\" \"CYP79B2\")","(\"L-tryptophan <i>N</i>-monooxygenase\" \"<i>N,N</i>-dihydroxy-L-tryptophan decarboxylase [multifunctional]\")","<i>N</i>-hydroxy-L-tryptophan","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","<i>N,N</i>-dihydroxy-L-tryptophan","+","NADP","+","WATER"]
["RXN-12061","1.14.13.125","(\"CYP79B3\" \"CYP79B2\")","(\"L-tryptophan <i>N</i>-monooxygenase\" \"<i>N,N</i>-dihydroxy-L-tryptophan decarboxylase [multifunctional]\")","TRP","+","NADPH","+","OXYGEN-MOLECULE","-->","<i>N</i>-hydroxy-L-tryptophan","+","NADP","+","WATER"]
["RXN-12069","1.14.13.126","(\"Cyp24a1\" \"Fdxr\")","(\"calcidiol 24-hydroxylase / calcitriol 24-hydroxylase\")","CALCIDIOL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","secalciferol","+","NADP","+","WATER"]
["RXN-9830","1.14.13.126","(\"Cyp24a1\" \"Fdxr\")","(\"calcidiol 24-hydroxylase / calcitriol 24-hydroxylase\")","CALCITRIOL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-10577","+","NADP","+","WATER"]
["RXN-10040","1.14.13.127","(\"mhpA\")","(\"3-(3-hydroxyphenyl)propionate 2-hydroxylase\")","3-hydroxy-<i>trans</i>-cinnamate","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","2,3-dihydroxy-<i>trans</i>-cinnamate","+","NAD","+","WATER"]
["MHPHYDROXY-RXN","1.14.13.127","(\"mhpA\")","(\"3-(3-hydroxyphenyl)propionate 2-hydroxylase\")","3-HYDROXYPHENYL-PROPIONATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","2-3-DIHYDROXYPHENYL-PROPIONATE","+","NAD","+","WATER"]
["RXN-11518","1.14.13.128",null,"(\"7-methylxanthine demethylase\")","7-METHYLXANTHINE","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","XANTHINE","+","NAD(P)+","+","FORMALDEHYDE","+","WATER"]
["RXN-8025","1.14.13.129","(\"&beta;-OHase 1\" \"&beta;-OHase 2\" \"crtS\" \"crtZ\")","(\"&beta;-carotene hydroxylase\" \"&beta;-carotene 3-hydroxylase [multifunctional]\" \"&beta;-ring hydroxylase\" \"&beta;-zeacarotene hydroxylase [multifunctional]\")","CPD1F-129","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-7409","+","NAD","+","WATER"]
["RXN-8026","1.14.13.129","(\"&beta;-OHase 1\" \"&beta;-OHase 2\" \"crtS\" \"crtZ\")","(\"&beta;-carotene hydroxylase\" \"&beta;-carotene 3-hydroxylase [multifunctional]\" \"&beta;-ring hydroxylase\" \"&beta;-zeacarotene hydroxylase [multifunctional]\")","CPD-7409","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD1F-130","+","NAD","+","WATER"]
["RXN1F-152","1.14.13.129",null,null,"CPD1F-129","+",2,"NADH","+",2,"OXYGEN-MOLECULE","+",2,"PROTON","<=>","CPD1F-130","+",2,"NAD","+",2,"WATER"]
["CALCIDIOL-1-MONOOXYGENASE-RXN","1.14.13.13","(\"Cyp27b1\" \"Fdxr\")","(\"25-hydroxyvitamin D<sub>3</sub> 1&alpha;-hydroxylase\")","CALCIDIOL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CALCITRIOL","+","NADP","+","WATER"]
["RXN-12222","1.14.13.130","(\"AAur_0618\" \"RHA1_ro03853\")","(\"pyrrole-2-carboxylate monooxygenase\" \"pyrrole-2-carboxylate monooxygenase\")","PYRROLE-2-CARBOXYLATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","5-hydroxypyrrole-2-carboxylate","+","NAD","+","WATER"]
["RXN-9740","1.14.13.131","(\"dmoA\" \"dmoB\")","(\"NADH-dependent dimethylsulfide monooxygenase\")","dimethyl sulfide","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-7671","+","FORMALDEHYDE","+","NAD","+","WATER"]
["SQUALENE-MONOOXYGENASE-RXN","1.14.13.132","(\"ERG1\" \"SE\" \"MCA2872\" \"SQE1\" \"SQLE\")","(\"squalene monooxygenase\" \"squalene monooxygenase\" \"squalene monooxygenase\" \"squalene epoxidase\" \"squalene monooxygenase\")","SQUALENE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","(3<i>S</i>)-2,3-epoxy-2,3-dihydrosqualene","+","NADP","+","WATER"]
["RXN-12649","1.14.13.133","(\"ptlI\" \"pntI\")","(\"pentalenene oxygenase\" \"pentalenene oxygenase\")","CPD-1763","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","pentalen-13-ol","+","NADP","+","WATER"]
["RXN-12650","1.14.13.133","(\"ptlI\" \"pntI\")","(\"pentalenene oxygenase\" \"pentalenene oxygenase\")","pentalen-13-ol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","pentalen-13-al","+","NADP","+",2,"WATER"]
["RXN-12680","1.14.13.134","(\"CYP88D6\")","(\"&beta;-amyrin 11-oxidase / &beta;-amyrin 11-hydroxylase\")","CPD-6948","+",2,"NADPH","+",2,"OXYGEN-MOLECULE","+",2,"PROTON","<=>","11-oxo-&beta;-amyrin","+",2,"NADP","+",3,"WATER"]
["RXN-12763","1.14.13.135",null,"(\"1-hydroxy-2-naphthoate hydroxylase\")","HYDROXYNAPHTHOATE","+","NAD(P)H","+","OXYGEN-MOLECULE","+",2,"PROTON","<=>","naphthalene-1,2-diol","+","NAD(P)+","+","CARBON-DIOXIDE","+","WATER"]
["RXN-3283","1.14.13.136","(\"IFS1\" \"IFS-Tp\" \"CYP Ge-8\")","(\"isoflavone synthase\" \"isoflavone synthase\" \"isoflavone synthase\")","CPD-3061","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","2,7,4'-trihydroxyisoflavanone","+","NADP","+","WATER"]
["TRANS-CINNAMATE-2-MONOOXYGENASE-RXN","1.14.13.14",null,"(\"cinnamate 2-hydroxylase\")","CPD-674","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","2-COUMARATE","+","WATER"]
["CHOLESTANETRIOL-26-MONOOXYGENASE-RXN","1.14.13.15","(\"Cyp27a1\" \"Fdxr\")","(\"sterol 27-hydroxylase\")","5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","5-BETA-CHOLESTANE-3-ALPHA7-TETRAOL","+","NADP","+","WATER"]
["RXN-9842","1.14.13.15","(\"Cyp27a1\" \"Fdxr\")","(\"sterol 27-hydroxylase\")","CPD-7238","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10586","+","NADP","+","WATER"]
["CYCLOPENTANONE-MONOOXYGENASE-RXN","1.14.13.16",null,null,"NADPH","+","CYCLOPENTANONE","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","5-VALEROLACTONE","+","WATER"]
["CHOLESTEROL-7-ALPHA-MONOOXYGENASE-RXN","1.14.13.17","(\"Cyp7a1\" \"Por\")","(\"cholesterol 7&alpha;-hydroxylase\")","CHOLESTEROL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-266","+","NADP","+","WATER"]
["1.14.13.18-RXN","1.14.13.18",null,null,"NAD(P)H","+","4-HYDROXYPHENYLACETATE","+","OXYGEN-MOLECULE","+","PROTON","<=>","NAD(P)+","+","HOMOGENTISATE","+","WATER"]
["TAXIFOLIN-8-MONOOXYGENASE-RXN","1.14.13.19",null,null,"CPD-474","+","NAD(P)H","+","OXYGEN-MOLECULE","+",2,"PROTON","<=>","NAD(P)+","+","23-DIHYDROGOSSYPETIN","+","WATER"]
["4-HYDROXYBENZOATE-3-MONOOXYGENASE-RXN","1.14.13.2","(\"pobA\" \"pobA\" \"pobA\")","(\"4-hydroxybenzoate hydroxylase\" \"<i>p</i>-hydroxybenzoate hydroxylase\" \"<i>p</i>-hydroxybenzoate hydroxylase\")","4-hydroxybenzoate","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","3-4-DIHYDROXYBENZOATE","+","NADP","+","WATER"]
["24-DICHLOROPHENOL-6-MONOOXYGENASE-RXN","1.14.13.20","(\"tfdBI\" \"tfdBII\")","(\"2,4-dichlorophenol monooxygenase II\" \"2,4-dichlorophenol 6-monooxygenase I\")","24-DICHLOROPHENOL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","35-DICHLOROCATECHOL","+","NADP","+","WATER"]
["RXN-9866","1.14.13.20","(\"tfdBII\" \"tfdBI\")","(\"2,4-dichlorophenol 6-monooxygenase I\" \"2,4-dichlorophenol monooxygenase II\")","CPD-10615","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10616","+","NADP","+","WATER"]
["RXN-9900","1.14.13.20",null,null,"CPD-10649","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-10650","+","NADP","+","WATER"]
["RXN-525","1.14.13.21","(\"AT5g07990\" \"Ht1\")","(\"flavonoid 3'-hydroxylase\" \"flavonoid 3'-hydroxylase\")","DIHYDROKAEMPFEROL-CMPD","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-474","+","NADP","+","WATER"]
["RXN-7652","1.14.13.21","(\"SHT12\" \"AT5g07990\")","(\"flavonoid 3'-hydroxylase\" \"flavonoid 3'-hydroxylase\")","(2<i>S</i>)-naringenin","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-6994","+","NADP","+","WATER"]
["RXN-7651","1.14.13.21","(\"SHT12\")","(\"flavonoid 3'-hydroxylase\")","CPD-431","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","5734-TETRAHYDROXYFLAVONE","+","NADP","+","WATER"]
["FLAVONOID-3-MONOOXYGENASE-RXN","1.14.13.21",null,null,"a flavonoid","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","a 3'-hydroxy-flavonoid","+","NADP","+","WATER"]
["CYCLOHEXANONE-MONOOXYGENASE-RXN","1.14.13.22","(\"chnB\")","(\"cyclohexanone monooxygenase\")","CYCLOHEXANONE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-101","+","NADP","+","WATER"]
["3-HYDROXYBENZOATE-4-MONOOXYGENASE-RXN","1.14.13.23",null,"(\"3-hydroxybenzoate 4-hydroxylase\")","NADPH","+","3-HYDROXYBENZOATE","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","3-4-DIHYDROXYBENZOATE","+","WATER"]
["3-HYDROXYBENZOATE-6-MONOOXYGENASE-RXN","1.14.13.24","(\"xlnD\")","(\"3-hydroxybenzoate 6-hydroxylase I\")","NADH","+","3-HYDROXYBENZOATE","+","OXYGEN-MOLECULE","+","PROTON","-->","NAD","+","CPD-633","+","WATER"]
["METHANE-MONOOXYGENASE-RXN","1.14.13.25","(\"orfY\" \"mmoB\" \"mmoC\" \"mmoX\" \"mmoY\" \"mmoZ\" \"mmoX\" \"mmoY\" \"mmoZ\" \"mmoC\" \"mmoB\" \"orfY\")","(\"soluble methane monooxygenase\" \"soluble methane monooxygenase\")","CH4","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","METOH","+","NAD(P)+","+","WATER"]
["PHOSPHATIDYLCHOLINE-12-MONOOXYGENASE-RXN","1.14.13.26","(\"FAH12\")","(\"oleate 12-hydroxylase\")","a 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","a 1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine","+","NAD","+","WATER"]
["4-AMINOBENZOATE-1-MONOOXYGENASE-RXN","1.14.13.27",null,null,"4-aminobenzoate","+","NAD(P)H","+","OXYGEN-MOLECULE","+",2,"PROTON","<=>","CPD-259","+","CARBON-DIOXIDE","+","NAD(P)+","+","WATER"]
["RXN-4505","1.14.13.28","(\"CYP93A1\")","(\"3,9-dihydroxypterocarpan 6a-monooxygenase\" \"3,9-dihydroxypterocarpan 6a-monooxygenase\")","CPD-4402","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","6AS11AS-36A9-TRIHYDROXYPTEROCARPAN","+","NADP","+","WATER"]
["4-NITROPHENOL-2-MONOOXYGENASE-RXN","1.14.13.29","(\"nphA2\" \"nphA1\")","(\"4-nitrocatechol hydrolase / 4-nitrophenol hydroxylase\")","P-NITROPHENOL","+","NADH","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-158","+","NAD","+","WATER"]
["RXN-11003","1.14.13.30","(\"CYP4F2\")","(\"cytochrome P450 4F2\")","ALPHA-TOCOPHEROL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-11960","+","NADP","+","WATER"]
["LEUKOTRIENE-B4-20-MONOOXYGENASE-RXN","1.14.13.30",null,null,"leukotriene B<sub>4</sub>","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","20-OH-LTB4","+","WATER"]
["2-NITROPHENOL-2-MONOOXYGENASE-RXN","1.14.13.31",null,"(\"2-nitrophenol 2-monooxygenase\")","NADPH","+","CPD-258","+","OXYGEN-MOLECULE","+",3,"PROTON","-->","NITRITE","+","NADP","+","CATECHOL","+","WATER"]
["ALBENDAZOLE-MONOOXYGENASE-RXN","1.14.13.32",null,null,"NADPH","+","ALBENDAZOLE","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","ALBENDAZOLE-S-OXIDE","+","WATER"]
["1.14.13.33-RXN","1.14.13.33",null,null,"NAD(P)H","+","4-hydroxybenzoate","+","OXYGEN-MOLECULE","+","PROTON","<=>","NAD(P)+","+","3-4-DIHYDROXYBENZOATE","+","WATER"]
["LEUKOTRIENE-E4-20-MONOOXYGENASE-RXN","1.14.13.34",null,null,"NADPH","+","leukotriene-E4","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","20-HYDROXY-LEUKOTRIENE-E4","+","WATER"]
["1.14.13.35-RXN","1.14.13.35",null,null,"ANTHRANILATE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","AMMONIA","+","NADP","+","2-3-DIHYDROXYBENZOATE"]
["1.14.13.36-RXN","1.14.13.36","(\"C3H1\" \"CYP98A35\" \"REF8\")","(\"p-coumaroyl shikimate/quinate 3'-hydroxylase\" \"p-coumaroyl ester 3'-hydroxylase\" \"p-coumaroyl quinate/shikimate 3'-hydroxylase\" \"5-O-(4-coumaroyl)-D-quinate/shikimate 3'-hydroxylase\")","4-COUMAROYLQUINATE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CAFFEOYLQUINATE","+","NADP","+","WATER"]
["RXN-2581","1.14.13.36","(\"REF8\" \"CYP98A35\" \"CYP98A36\")","(\"p-coumaroyl ester 3'-hydroxylase\" \"p-coumaroyl ester 3'-hydroxylase\" \"5-O-(4-coumaroyl)-D-quinate/shikimate 3'-hydroxylase\" \"p-coumaroyl shikimate/quinate 3'-hydroxylase\")","CPD-412","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CAFFEOYLSHIKIMATE","+","NADP","+","WATER"]
["RXN-8180","1.14.13.37",null,"(\"(S)-cis-N-methylstylopine 14-hydroxylase\")","CPD-7846","+","NADPH","+","OXYGEN-MOLECULE","-->","PROTOPINE","+","NADP","+","WATER"]
["1.14.13.37-RXN","1.14.13.37",null,null,"NADPH","+","S-N-METHYLCANADINE","+","OXYGEN-MOLECULE","<=>","NADP","+","ALLOCRYPTOPINE","+","WATER"]
["ANHYDROTETRACYCLINE-MONOOXYGENASE-RXN","1.14.13.38",null,null,"NADPH","+","ANHYDROTETRACYCLINE","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","12-DEHYDROTETRACYCLINE","+","WATER"]
["NITRIC-OXIDE-SYNTHASE-RXN","1.14.13.39","(\"NOS1\" \"NOS2\" \"NOS3\" \"NOS\")","(\"nitric oxide synthase\" \"eNOS\" \"iNOS\" \"nNOS\")","n ","NADPH","+","ARG","+","m oxygen","-->","L-CITRULLINE","+","n ","NADP","+","NITRIC-OXIDE"]
["MELILOTATE-3-MONOOXYGENASE-RXN","1.14.13.4",null,null,"MELILOTATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","2-3-DIHYDROXYPHENYL-PROPIONATE","+","NAD","+","WATER"]
["ANTHRANILOYL-COA-MONOOXYGENASE-RXN","1.14.13.40","(\"abmA\")","(\"2-amninobenzoyl-CoA monooxygenase/reductase\")","2-AMINOBENZOYL-COA","+",2,"NAD(P)H","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","2-AMINO-5-OXOCYCLOHEX-1-ENECARBOXYL-COA","+",2,"NAD(P)+","+","WATER"]
["RXN-7748","1.14.13.41","(\"cyp79A1\")","(\"cytochrome P-450<SUB>TYR</SUB>\")","CPD-267","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-7070","+","NADP","+","WATER"]
["RXN-7749","1.14.13.41","(\"cyp79A1\")","(\"cytochrome P-450<SUB>TYR</SUB>\")","CPD-7070","+","PROTON","-->","CPD-1041","+","CARBON-DIOXIDE","+","WATER"]
["TYROSINE-N-MONOOXYGENASE-RXN","1.14.13.41","(\"cyp79A1\")","(\"cytochrome P-450<SUB>TYR</SUB>\")","TYR","+","NADPH","+","OXYGEN-MOLECULE","-->","NADP","+","CPD-267","+","WATER"]
["QUESTIN-MONOOXYGENASE-RXN","1.14.13.43",null,null,"QUESTIN","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","DESMETHYLSULOCHRIN","+","NADP"]
["2-HYDROXYBIPHENYL-3-MONOOXYGENASE-RXN","1.14.13.44",null,null,"NADH","+","CPD-946","+","OXYGEN-MOLECULE","+","PROTON","<=>","BIPHENYL-23-DIOL","+","NAD","+","WATER"]
[{"$error":"#NAME?"},"1.14.13.46",null,null,"NADPH","+","(-)-menthol","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","<i>p</i>-menthane-3,8-diol","+","WATER"]
[{"$error":"#NAME?"},"1.14.13.47","(\"PM2\" \"PM17\" \"GI:289466125\")","(\"(-)-limonene-7-hydroxylase\" \"(-)-limonene-3-hydroxylase\" \"(-)-limonene-3-hydroxylase\")","CPD-4886","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-263","+","NADP","+","WATER"]
[{"$error":"#NAME?"},"1.14.13.48","(\"SM12\" \"GI:289466125\" \"CYP71D18\")","(\"(-)-(4S)-Limonene-6-hydroxylase\" \"(-)-limonene-7-hydroxylase\" \"(-)-limonene-6-hydroxylase\")","CPD-4886","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10051","+","NADP","+","WATER"]
["RXN-9465","1.14.13.48",null,null,"CPD-4886","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-10050","+","NADP","+","WATER"]
[{"$error":"#NAME?"},"1.14.13.49","(\"GI:289466125\")","(\"(-)-limonene-7-hydroxylase\")","CPD-4886","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-261","+","NADP","+","WATER"]
["IMIDAZOLEACETATE-4-MONOOXYGENASE-RXN","1.14.13.5",null,null,"4-IMIDAZOLEACETATE","+","NADH","+","OXYGEN-MOLECULE","<=>","5-HYDROXY-4-IMIDAZOLEACETATE","+","NAD","+","WATER"]
["PCP4MONO-RXN","1.14.13.50","(\"pcpB\")","(\"pentachlorophenol hydroxylase\")","PENTACHLOROPHENOL","+",2,"NADPH","+","OXYGEN-MOLECULE","<->","TETRACHLOROHYDROQUINONE","+","CL-","+",2,"NADP","+","WATER"]
["RXN-8670","1.14.13.50",null,null,"CPD-10489","+","NADPH","+","OXYGEN-MOLECULE","<=>","TETRACHLOROHYDROQUINONE","+","NADP","+","WATER"]
["6-OXOCINEOLE-DEHYDROGENASE-RXN","1.14.13.51",null,"(\"6-oxocineole oxygenase\")","NADPH","+","CPD-790","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","CPD-788","+","WATER"]
["RXN-3761","1.14.13.52","(\"CYP81E9\")","(\"isoflavone 3'-hydroxylase\" \"isoflavone 3'-hydroxylase\")","BIOCHANIN-A","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-3622","+","NADP","+","WATER"]
["RXN-3762","1.14.13.52","(\"CYP81E9\")","(\"isoflavone 3'-hydroxylase\" \"isoflavone 3'-hydroxylase\")","FORMONONETIN","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9539","+","NADP","+","WATER"]
["RXN-3765","1.14.13.53","(\"CYP81E3\" \"CYP81E7\" \"CYP81E1\")","(\"isoflavone-2'-hydroxylase / isoflavone 2'-hydroxylase\" \"isoflavone 2'-hydroxylase\" \"isoflavone 2'-hydroxylase\")","CPD-3628","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-3629","+","NADP","+","WATER"]
["ISOFLAVONE-2-HYDROXYLASE-RXN","1.14.13.53","(\"CYP81E7\" \"CYP81E1\" \"CYP81E3\")","(\"isoflavone 2'-hydroxylase\" \"isoflavone-2'-hydroxylase / isoflavone 2'-hydroxylase\" \"isoflavone 2'-hydroxylase\")","NADPH","+","FORMONONETIN","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","2-HYDROXYFORMONONETIN","+","WATER"]
["RXN-7819","1.14.13.54",null,null,"17-ALPHA-HYDROXYPROGESTERONE","+","NADPH","+","OXYGEN-MOLECULE","<=>","androst-4-en-3,17-dione","+","ACET","+","NADP","+","WATER"]
["1.14.13.54-RXN","1.14.13.54",null,null,"a ketosteroid","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","a steroid ester","+","NADP","+","WATER"]
["RXN-12713","1.14.13.54",null,null,"androst-4-en-3,17-dione","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","TESTOLOLACTONE","+","NADP","+","WATER"]
["RXN-7817","1.14.13.54",null,null,"PROGESTERONE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-271","+","NADP","+","WATER"]
["1.14.13.55-RXN","1.14.13.55",null,"(\"protopine-6-hydroxylase\")","NADPH","+","PROTOPINE","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","6-HYDROXYPROTOPINE","+","WATER"]
["1.14.13.56-RXN","1.14.13.56",null,"(\"dihydrosanguinarine-10-hydroxylase\")","NADPH","+","DIHYDROSANGUINARINE","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","10-HYDROXYDIHYDROSANGUINARINE","+","WATER"]
["1.14.13.57-RXN","1.14.13.57",null,"(\"dihydrochelirubine-12-hydroxylase\")","NADPH","+","DIHYDROCHELIRUBINE","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","12-HYDROXYDIHYDROCHELIRUBINE","+","WATER"]
["1.14.13.58-RXN","1.14.13.58",null,null,"BENZOYLCOA","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","CPD-264","+","WATER"]
["1.14.13.59-RXN","1.14.13.59","(\"iucD\")","(\"L-lysine 6-monooxygenase\")","LYS","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-265","+","NADP","+","WATER"]
["ORCINOL-2-MONOOXYGENASE-RXN","1.14.13.6",null,"(\"orcinol hydroxylase\")","ORCINOL-CPD","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-616","+","NAD","+","WATER"]
["1.14.13.60-RXN","1.14.13.60",null,null,"cholest-5-ene-3&beta;,26-diol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","7-ALPHA27-DIHYDROXYCHOLESTEROL","+","NADP","+","WATER"]
["1.14.13.61-RXN","1.14.13.61",null,null,"NADH","+","QUINOLIN-2-OL","+","OXYGEN-MOLECULE","+","PROTON","<=>","NAD","+","QUINOLIN-28-DIOL","+","WATER"]
["1.14.13.62-RXN","1.14.13.62",null,null,"NADH","+","QUINOLIN-4-OL","+","OXYGEN-MOLECULE","+","PROTON","<=>","NAD","+","QUINOLIN-34-DIOL","+","WATER"]
["1.14.13.63-RXN","1.14.13.63",null,null,"3-HYDROXYPHENYLACETATE","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","<=>","HOMOGENTISATE","+","NAD(P)+","+","WATER"]
["1.14.13.64-RXN","1.14.13.64",null,null,"NAD(P)H","+","4-hydroxybenzoate","+","OXYGEN-MOLECULE","+",2,"PROTON","<=>","NAD(P)+","+","CARBON-DIOXIDE","+","HYDROQUINONE","+","WATER"]
["1.14.13.66-RXN","1.14.13.66",null,null,"NADPH","+","2-HYDROXYCYCLOHEXAN-1-ONE","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","6-HYDROXYHEXAN-6-OLIDE","+","WATER"]
["1.14.13.67-RXN","1.14.13.67",null,null,"NADPH","+","QUININE","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","3-HYDROXYQUININE","+","WATER"]
["1.14.13.68-RXN","1.14.13.68","(\"cyp71E1\")","(\"4-hydroxyphenylacetaldehyde oxime monooxygenase\")","CPD-1041","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-648","+","NADP","+",2,"WATER"]
["RXN-12240","1.14.13.68","(\"cyp71E1\")","(\"4-hydroxyphenylacetaldehyde oxime monooxygenase\")","CPD-1041","-->","CPD-1074","+","WATER"]
["1.14.13.42-RXN","1.14.13.68","(\"cyp71E1\")","(\"4-hydroxyphenylacetaldehyde oxime monooxygenase\")","NADPH","+","CPD-1074","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","CPD-648","+","WATER"]
["1.14.13.69-RXN","1.14.13.69","(\"aamA\" \"aamE\" \"aamB\" \"aamF\" \"aamC\" \"aamD\")","(\"alkene monooxygenase\")","PROPENE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","R-12-EPOXYPROPANE","+","NAD","+","WATER"]
["RXN-8806","1.14.13.69","(\"aamA\" \"aamE\" \"aamB\" \"aamF\" \"aamC\" \"aamD\")","(\"alkene monooxygenase\")","PROPENE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","S-12-EPOXYPROPANE","+","NAD","+","WATER"]
["RXN-9957","1.14.13.69",null,null,"PROPENE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","a 1,2-epoxypropane","+","NAD","+","WATER"]
["PHENOL-2-MONOOXYGENASE-RXN","1.14.13.7","(\"dmpM\" \"dmpL\" \"dmpN\" \"dmpO\" \"dmpP\" \"GI:170525\")","(\"phenol 2-monooxygenase\" \"phenol 2-monooxygenase\")","NADPH","+","PHENOL","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","CATECHOL","+","WATER"]
["RXN66-304","1.14.13.70","(\"CYP51A1\")","(\"cytochrome P450 51A1\")","CPD-4568","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4573","+","NADP","+",2,"WATER"]
["RXN66-305","1.14.13.70","(\"CYP51A1\")","(\"cytochrome P450 51A1\")","CPD-4573","+","NADPH","+","OXYGEN-MOLECULE","-->","44-DIMETHYL-CHOLESTA-812-24-TRIENOL","+","NADP","+","FORMATE","+","WATER"]
["RXN66-11","1.14.13.70","(\"CYP51A1\")","(\"cytochrome P450 51A1\")","CPD-8606","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8607","+","NADP","+","WATER"]
["RXN66-12","1.14.13.70","(\"CYP51A1\")","(\"cytochrome P450 51A1\")","CPD-8607","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8608","+","NADP","+",2,"WATER"]
["RXN66-13","1.14.13.70","(\"CYP51A1\")","(\"cytochrome P450 51A1\")","CPD-8608","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-8609","+","FORMATE","+","NADP","+","WATER"]
["RXN66-303","1.14.13.70","(\"CYP51A1\")","(\"cytochrome P450 51A1\")","LANOSTEROL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4568","+","NADP","+","WATER"]
["1.14.13.70-RXN","1.14.13.70","(\"CYP51G1\" \"OBT14DM\")","(\"obtusifoliol-14&alpha;-demethylase\" \"obtusifoliol 14&alpha;-demethylase\")","OBTUSIFOLIOL","+",3,"NADPH","+",3,"OXYGEN-MOLECULE","+",2,"PROTON","-->","4&alpha;-methyl-5&alpha;-ergosta-8,14,24(28)-trien-3&beta;-ol","+","FORMATE","+",3,"NADP","+",4,"WATER"]
["RXN-11881","1.14.13.70","(\"CYP51G1\")","(\"obtusifoliol 14&alpha;-demethylase\")","4&alpha;,14&alpha;-dimethyl-5&alpha;-cholesta-8,24-dien-3&beta;-ol","+",3,"NADPH","+",3,"OXYGEN-MOLECULE","+",2,"PROTON","<=>","4&alpha;-methyl-5&alpha;-cholesta-8,14,24-trien-3&beta;-ol","+","FORMATE","+",3,"NADP","+",4,"WATER"]
["RXN3O-130","1.14.13.70","(\"ERG11\" \"CYP51A1\")","(\"cytochrome P450 51A1\" \"cytochrome P450 51\")","LANOSTEROL","+",3,"NADPH","+",3,"OXYGEN-MOLECULE","+",2,"PROTON","-->","44-DIMETHYL-CHOLESTA-812-24-TRIENOL","+","FORMATE","+",3,"NADP","+",4,"WATER"]
["1.14.13.71-RXN","1.14.13.71","(\"CYP80B1v1\")","(\"(S)-N-methylcoclaurine 3'-hydroxylase\")","NADPH","+","S-N-METHYLCOCLAURINE","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","3-HYDROXY-N-METHYL-S-COCLAURINE","+","WATER"]
["RXN66-315","1.14.13.72","(\"SC4MOL\" \"ERG25\")","(\"C-4 methyl sterol oxidase\" \"C-4 methyl sterol oxidase\")","4&alpha;-methyl-zymosterol","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4579","+","NAD(P)+","+","WATER"]
["RXN66-310","1.14.13.72","(\"SC4MOL\" \"ERG25\")","(\"C-4 methyl sterol oxidase\" \"C-4 methyl sterol oxidase\")","44-DIMETHYL-824-CHOLESTADIENOL","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4575","+","NAD(P)+","+","WATER"]
["RXN66-311","1.14.13.72","(\"SC4MOL\" \"ERG25\")","(\"C-4 methyl sterol oxidase\" \"C-4 methyl sterol oxidase\")","CPD-4575","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4576","+","NAD(P)+","+",2,"WATER"]
["RXN66-312","1.14.13.72","(\"SC4MOL\" \"ERG25\")","(\"C-4 methyl sterol oxidase\" \"C-4 methyl sterol oxidase\")","CPD-4576","+","NAD(P)H","+","OXYGEN-MOLECULE","-->","CPD-4577","+","NAD(P)+","+","WATER"]
["RXN66-316","1.14.13.72","(\"SC4MOL\" \"ERG25\")","(\"C-4 methyl sterol oxidase\" \"C-4 methyl sterol oxidase\")","CPD-4579","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4580","+","NAD(P)+","+",2,"WATER"]
["RXN66-317","1.14.13.72","(\"SC4MOL\" \"ERG25\")","(\"C-4 methyl sterol oxidase\" \"C-4 methyl sterol oxidase\")","CPD-4580","+","NAD(P)H","+","OXYGEN-MOLECULE","-->","CPD-4702","+","NAD(P)+","+","WATER"]
["RXN66-20","1.14.13.72","(\"SC4MOL\")","(\"C-4 methyl sterol oxidase\")","CPD-4184","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8617","+","NAD(P)+","+","WATER"]
["RXN66-15","1.14.13.72","(\"SC4MOL\")","(\"C-4 methyl sterol oxidase\")","CPD-8610","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8611","+","NAD(P)+","+","WATER"]
["RXN66-16","1.14.13.72","(\"SC4MOL\")","(\"C-4 methyl sterol oxidase\")","CPD-8611","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8612","+","NAD(P)+","+",2,"WATER"]
["RXN66-17","1.14.13.72","(\"SC4MOL\")","(\"C-4 methyl sterol oxidase\")","CPD-8612","+","NAD(P)H","+","OXYGEN-MOLECULE","-->","CPD-8613","+","NAD(P)+","+","WATER"]
["RXN66-21","1.14.13.72","(\"SC4MOL\")","(\"C-4 methyl sterol oxidase\")","CPD-8617","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8618","+","NAD(P)+","+",2,"WATER"]
["RXN66-22","1.14.13.72","(\"SC4MOL\")","(\"C-4 methyl sterol oxidase\")","CPD-8618","+","NAD(P)H","+","OXYGEN-MOLECULE","-->","CPD-8619","+","NAD(P)+","+","WATER"]
["RXN-6269","1.14.13.72",null,null,"CPD-5845","+","NAD(P)H","+","OXYGEN-MOLECULE","<=>","CPD-5846","+","NAD(P)+","+","WATER"]
["RXN-6271","1.14.13.72",null,null,"CPD-5847","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-5845","+","NAD(P)+","+",2,"WATER"]
["1.14.13.72-RXN","1.14.13.72",null,null,"NAD(P)H","+","44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-5847","+","NAD(P)+","+","WATER"]
["1.14.13.73-RXN","1.14.13.73","(\"CYP71D12\")","(\"tabersonine 16-hydroxylase\" \"tabersonine 16-hydroxylase\")","NADPH","+","TABERSONINE","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","16-HYDROXYTABERSONINE","+","WATER"]
["1.14.13.74-RXN","1.14.13.74",null,"(\"deoxyloganin 7-hydroxylase\")","NADPH","+","7-DEOXYLOGANIN","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","LOGANIN","+","WATER"]
["RXN-4521","1.14.13.74",null,null,"CPD-9981","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","LOGANATE","+","WATER"]
["1.14.13.75-RXN","1.14.13.75",null,null,"NADPH","+","VINORINE","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","VOMILENINE","+","WATER"]
["1.14.13.76-RXN","1.14.13.76","(\"taxane 10&beta;-hydroxylase\")","(\"taxane 10&beta;-hydroxylase\")","NADPH","+","TAXA-42011-DIEN-5-ALPHA-YL-ACETATE","+","OXYGEN-MOLECULE","+","PROTON","<->","NADP","+","10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH","+","WATER"]
["1.14.13.77-RXN","1.14.13.77","(\"taxane 13&alpha;-hydroxylase\")","(\"taxane 13&alpha;-hydroxylase\")","NADPH","+","TAXA-42011-DIEN-5A-OL","+","OXYGEN-MOLECULE","+","PROTON","<->","NADP","+","TAXA-42011-DIEN-5A13A-DIOL","+","WATER"]
["RXN-7580","1.14.13.78","(\"KO1\" \"P450-4\" \"KO1\")","(\"<i>ent</i>-kaurene oxidase\" \"<i>ent</i>-kaurene oxidase\" \"<i>ent</i>-kaurene oxidase\")","<i>ent</i>-kaurenal","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD1F-132","+","NADP","+","WATER"]
["1.14.13.78-RXN","1.14.13.78","(\"KO1\" \"P450-4\" \"KO1\")","(\"<i>ent</i>-kaurene oxidase\" \"<i>ent</i>-kaurene oxidase\" \"<i>ent</i>-kaurene oxidase\")","<i>ent</i>-kaurene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","<i>ent</i>-kaurenol","+","WATER"]
["RXN-5242","1.14.13.78","(\"KO1\" \"P450-4\" \"KO1\")","(\"<i>ent</i>-kaurene oxidase\" \"<i>ent</i>-kaurene oxidase\" \"<i>ent</i>-kaurene oxidase\")","<i>ent</i>-kaurenol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","<i>ent</i>-kaurenal","+","NADP","+",2,"WATER"]
["RXN1F-161","1.14.13.79","(\"KAO1\" \"KAO2\" \"P450-1\" \"KAO1\" \"KAO2\")","(\"<i>ent</i>-kaurenoate oxidase\" \"<i>ent</i>-kaurenoate oxidase\" \"gibberellin 3&beta;-hydroxylase / <i>ent</i>-kaurenoate oxidase\" \"<i>ent</i>-kaurenoate oxidase\" \"<i>ent</i>-kaurenoate oxidase\")","CPD1F-138","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD1F-95","+","NADP","+","WATER"]
["1.14.13.79-RXN","1.14.13.79","(\"KAO2\" \"KAO1\" \"P450-1\" \"KAO1\" \"KAO2\")","(\"<i>ent</i>-kaurenoate oxidase\" \"<i>ent</i>-kaurenoate oxidase\" \"gibberellin 3&beta;-hydroxylase / <i>ent</i>-kaurenoate oxidase\" \"<i>ent</i>-kaurenoate oxidase\" \"<i>ent</i>-kaurenoate oxidase\")","CPD1F-132","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD1F-136","+","NADP","+","WATER"]
["RXN1F-160","1.14.13.79","(\"KAO2\" \"KAO1\" \"P450-1\" \"KAO1\" \"KAO2\")","(\"<i>ent</i>-kaurenoate oxidase\" \"<i>ent</i>-kaurenoate oxidase\" \"gibberellin 3&beta;-hydroxylase / <i>ent</i>-kaurenoate oxidase\" \"<i>ent</i>-kaurenoate oxidase\" \"<i>ent</i>-kaurenoate oxidase\")","CPD1F-136","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD1F-138","+","NADP","+",2,"WATER"]
["RXN66-81","1.14.13.8","(\"FMO3\")","(\"dimethylaniline monooxygenase (n-oxide forming) 3\")","NICOTINE","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-2743","+","NADP","+","WATER"]
["1.14.13.8-RXN","1.14.13.8","(\"FMO3\")","(\"dimethylaniline monooxygenase (n-oxide forming) 3\")","NN-DIMETHYLANILINE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","NN-DIMETHYLANILINE-N-OXIDE","+","NADP","+","WATER"]
["RXN-10746","1.14.13.80",null,null,"CPD-8785","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-260","+","NADP","+","WATER"]
["RXN-5284","1.14.13.81","(\"CHL27\" \"acsF\")","(\"aerobic magnesium-protoporphyrin IX monomethyl ester cyclase\" \"magnesium protoporphyrin IX monomethyl ester cyclase\")","131-OXO-MAGNESIUM-PROTOPORPHYRIN-IX-13-M","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","divinyl protochlorophyllide <i>a</i>","+","NADP","+",2,"WATER"]
["RXN-5283","1.14.13.81","(\"CHL27\" \"acsF\")","(\"aerobic magnesium-protoporphyrin IX monomethyl ester cyclase\" \"magnesium protoporphyrin IX monomethyl ester cyclase\")","13-HYDROXY-MAGNESIUM-PROTOPORP","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","131-OXO-MAGNESIUM-PROTOPORPHYRIN-IX-13-M","+","NADP","+",2,"WATER"]
["RXN-5282","1.14.13.81","(\"CHL27\" \"acsF\")","(\"aerobic magnesium-protoporphyrin IX monomethyl ester cyclase\" \"magnesium protoporphyrin IX monomethyl ester cyclase\")","MG-PROTOPORPHYRIN-MONOMETHYL-ESTER","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","13-HYDROXY-MAGNESIUM-PROTOPORP","+","NADP","+","WATER"]
["RXN-10891","1.14.13.82","(\"vanA\" \"vanB\")","(\"vanillate <i>O</i>-demethylase\")","VANILLATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","3-4-DIHYDROXYBENZOATE","+","FORMALDEHYDE","+","NAD","+","WATER"]
["R321-RXN","1.14.13.83","(\"cobG\" \"cobZ\")","(\"precorrin 3B synthase\" \"precorrin-3B synthase\")","CPD-642","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<->","CPD-643","+","NAD","+","WATER"]
["1.14.13.84-RXN","1.14.13.84",null,null,"CPD-10598","+","NAD(P)H","+","OXYGEN-MOLECULE","<=>","4-HYDROXYPHENYLACETATE","+","NAD(P)+","+","WATER"]
["RXN-4511","1.14.13.85",null,"(\"glyceollin synthase\")","CPD-4403","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4405","+","NADP","+",2,"WATER"]
["RXN-4512","1.14.13.85",null,"(\"glyceollin synthase\")","CPD-4404","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4406","+","NADP","+",2,"WATER"]
["RXN-4513","1.14.13.85",null,"(\"glyceollin synthase\")","CPD-4404","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4407","+","NADP","+",2,"WATER"]
["RXN-7750","1.14.13.86","(\"IFS1\")","(\"isoflavone synthase\")","CPD-431","+","NADPH","+","OXYGEN-MOLECULE","+",3,"PROTON","-->","CPD-3161","+","NADP","+","WATER"]
["1.14.13.87-RXN","1.14.13.87",null,"(\"licodione synthase\")","CPD-3061","+","NAD(P)H","+","OXYGEN-MOLECULE","-->","LICODIONE","+","NAD(P)+","+","WATER"]
["RXN-7782","1.14.13.88","(\"AJ011862\")","(\"flavonoid 3',5'-hydroxylase\")","DIHYDROKAEMPFEROL-CMPD","+",2,"NADPH","+",2,"OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-7087","+",2,"NADP","+",2,"WATER"]
["RXN-7921","1.14.13.88","(\"Hf1\" \"Hf2\")","(\"flavonoid 3',5'-hydroxylase\" \"flavonoid 3',5'-hydroxylase\")","CPD-6994","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-7214","+","NADP","+","WATER"]
["RXN-7783","1.14.13.88","(\"Hf2\" \"Hf1\" \"AJ011862\" \"TG1\")","(\"flavonoid 3',5'-hydroxylase / flavonoid 3'-hydroxylase\" \"flavonoid 3',5'-hydroxylase\" \"flavonoid 3',5'-hydroxylase\" \"flavonoid 3',5'-hydroxylase\")","a flavanone","+","NADPH","+","OXYGEN-MOLECULE","<=>","a 3' hydroxy flavanone","+","NADP","+","WATER"]
["RXN-8671","1.14.13.88","(\"TG1\" \"AJ011862\" \"Hf1\" \"Hf2\")","(\"flavonoid 3',5'-hydroxylase\" \"flavonoid 3',5'-hydroxylase\" \"flavonoid 3',5'-hydroxylase\" \"flavonoid 3',5'-hydroxylase / flavonoid 3'-hydroxylase\")","a 3' hydroxy flavanone","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","a 3',5'-dihydroxy isoflavanone","+","NADP","+","WATER"]
["RXN-7141","1.14.13.89","(\"CYP81E1\")","(\"isoflavone-2'-hydroxylase / isoflavone 2'-hydroxylase\" \"isoflavone-2'-hydroxylase\")","CPD-3141","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-6641","+","NADP","+","WATER"]
["RXN-4501","1.14.13.89","(\"CYP81E1\")","(\"isoflavone-2'-hydroxylase / isoflavone 2'-hydroxylase\" \"isoflavone-2'-hydroxylase\")","DAIDZEIN","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","2-HYDROXYDAIDZEIN","+","NADP","+","WATER"]
["RXN-11846","1.14.13.89",null,null,"an isoflavone","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","a 2'-hydroxyisoflavone","+","NADP","+","WATER"]
["RXN-11641","1.14.13.89",null,null,"dihydrodaidzein","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","2-HYDROXY-23-DIHYDRODAIDZEIN","+","NADP","+","WATER"]
["KYNURENINE-3-MONOOXYGENASE-RXN","1.14.13.9","(\"BNA4\" \"KMO\")","(\"kynurenine 3-monooxygenase\" \"kynurenine 3-monooxygenase\")","NADPH","+","L-KYNURENINE","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","3-HYDROXY-L-KYNURENINE","+","WATER"]
["RXN-7978","1.14.13.90","(\"ABA2\" \"ABA2\" \"ABA1\" \"ZE\" \"ZEP\")","(\"zeaxanthin epoxidase\" \"zeaxanthin epoxidase\" \"zeaxanthin epoxidase\" \"zeaxanthin epoxidase\" \"zeaxanthin epoxidase\")","CPD1F-130","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD1F-131","+","NAD(P)+","+","WATER"]
["RXN-7979","1.14.13.90","(\"ABA2\" \"ABA2\" \"ABA1\")","(\"zeaxanthin epoxidase\" \"zeaxanthin epoxidase\" \"zeaxanthin epoxidase\")","CPD1F-131","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD1F-133","+","NAD(P)+","+","WATER"]
["1.14.13.91-RXN","1.14.13.91",null,"(\"deoxysarpagine hydroxylase\")","10-DEOXYSARPAGINE","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4243","+","NAD(P)+","+","WATER"]
["1.14.13.92-RXN","1.14.13.92",null,null,"CPD-7233","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-6501","+","NAD(P)+","+","WATER"]
["1.14.13.93-RXN","1.14.13.93","(\"CYP707A1\" \"CYP707A2\" \"CYP707A3\" \"CYP707A4\" \"ABA8'OH-1\")","(\"abscisic acid 8'-hydroxylase\" \"abscisic acid 8'-hydroxylase\" \"abscisic acid 8'-hydroxylase\" \"abscisic acid 8'-hydroxylase\" \"abscisic acid 8'-hydroxylase\")","2-<i>cis</i>-abscisate","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-7234","+","NADP","+","WATER"]
["1.14.13.94-RXN","1.14.13.94",null,null,"CPD-7235","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-7236","+","NAD(P)+","+","WATER"]
["1.14.13.95-RXN","1.14.13.95","(\"POR\" \"CYP8B1\")","(\"7&alpha;-hydroxycholest-4-en-3-one 12&alpha;-hydroxylase\")","CPD-1087","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-7237","+","NADP","+","WATER"]
["1.14.13.96-RXN","1.14.13.96",null,null,"CPD-7238","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","<=>","5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP","+","NAD(P)+","+","WATER"]
["RXN-7977","1.14.13.97",null,null,"CPD-7235","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-7284","+","NADP","+","WATER"]
["RXN-7976","1.14.13.97",null,null,"CPD-7283","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-7282","+","NADP","+","WATER"]
["1.14.13.98-RXN","1.14.13.98",null,null,"CHOLESTEROL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-7239","+","NADP","+","WATER"]
["1.14.13.99-RXN","1.14.13.99",null,null,"CPD-7240","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-10481","+","NADP","+","WATER"]
["RXN-10135","1.14.14.-","(\"tftD\")","(\"chlorophenol-4-monooxygenase\")","25-DICHLOROHYDROQUINONE","+","FADH2","+","OXYGEN-MOLECULE","-->","5-chlorohydroxyquinone","+","CL-","+","FAD","+","WATER","+",2,"PROTON"]
["RXN-10134","1.14.14.-","(\"tftD\")","(\"chlorophenol-4-monooxygenase\")","CPD-10895","+","FADH2","+","OXYGEN-MOLECULE","-->","2,5-dichloro-<i>p</i>-quinone","+","CL-","+","FAD","+","WATER"]
["RXN1F-18","1.14.14.-",null,null,"unknown","<=>","INDOLE-3-CARBOXALDEHYDE"]
["UNSPECIFIC-MONOOXYGENASE-RXN","1.14.14.1","(\"CYP19A1\" \"CYP2A6\" \"CYP2B6\")","(\"cytochrome P450 2B6\" \"cytochrome P450 2A6\" \"cytochrome P450 19A1\")","RH","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","<=>","ROH","+","an oxidized flavoprotein","+","WATER"]
["RXN66-345","1.14.14.1","(\"CYP19A1\")","(\"cytochrome P450 19A1\")","19-hydroxyandrostenedione","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","19-oxoandrostenedione","+","an oxidized flavoprotein","+",2,"WATER"]
["RXN66-348","1.14.14.1","(\"CYP19A1\")","(\"cytochrome P450 19A1\")","19-HYDROXYTESTOSTERONE","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","19-OXO-TESTOSTERONE","+","an oxidized flavoprotein","+",2,"WATER"]
["RXN66-346","1.14.14.1","(\"CYP19A1\")","(\"cytochrome P450 19A1\")","19-oxoandrostenedione","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","ESTRONE","+","FORMATE","+","an oxidized flavoprotein","+","WATER"]
["RXN66-349","1.14.14.1","(\"CYP19A1\")","(\"cytochrome P450 19A1\")","19-OXO-TESTOSTERONE","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","CPD-352","+","an oxidized flavoprotein","+","FORMATE","+","WATER"]
["RXN66-344","1.14.14.1","(\"CYP19A1\")","(\"cytochrome P450 19A1\")","androst-4-en-3,17-dione","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","19-hydroxyandrostenedione","+","an oxidized flavoprotein","+","WATER"]
["RXN66-347","1.14.14.1","(\"CYP19A1\")","(\"cytochrome P450 19A1\")","TESTOSTERONE","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","19-HYDROXYTESTOSTERONE","+","an oxidized flavoprotein","+","WATER"]
["RXN66-161","1.14.14.1","(\"CYP2A6\")","(\"cytochrome P450 2A6\")","CPD-2742","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","CPD-2750","+","an oxidized flavoprotein","+","WATER"]
["RXN66-163","1.14.14.1","(\"CYP2A6\")","(\"cytochrome P450 2A6\")","CPD-2742","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","CPD-2751","+","an oxidized flavoprotein","+","WATER"]
["RXN66-169","1.14.14.1","(\"CYP2A6\")","(\"cytochrome P450 2A6\")","CPD-2742","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","CPD-3188","+","an oxidized flavoprotein","+","WATER"]
["RXN66-146","1.14.14.1","(\"CYP2A6\")","(\"cytochrome P450 2A6\")","NICOTINE","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","CPD-3187","+","an oxidized flavoprotein","+","WATER"]
["RXN66-61","1.14.14.1","(\"CYP2A6\")","(\"cytochrome P450 2A6\")","NICOTINE","+","a reduced flavoprotein","-->","CPD-3186","+","an oxidized flavoprotein"]
["RXN66-181","1.14.14.1","(\"CYP2B6\")","(\"cytochrome P450 2B6\")","CPD-3481","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","CPD-3483","+","an oxidized flavoprotein","+","WATER"]
["RXN-8630","1.14.14.1","(\"Cyp2e1\" \"CYP2E1\")","(\"cytochrome P450 2E1\" \"cytochrome P450 2E1\")","ACETONE","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","ACETOL","+","an oxidized flavoprotein","+","WATER"]
["RXN-8872","1.14.14.1","(\"P450 monooxygenase\")","(\"4-hydroxybenzaldehyde monooxygenase\")","4-HYDROXYBENZALDEHYDE","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","CPD-7616","+","an oxidized flavoprotein","+","WATER"]
["RXN-11056","1.14.14.1","(\"POR\" \"CYP1A2\" \"CYP1B1\")","(\"melatonin 6-hydroxylase\" \"melatonin 6-hydroxylase\")","N-ACETYL-5-METHOXY-TRYPTAMINE","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","CPD-12014","+","an oxidized flavoprotein","+","WATER"]
["RXN-11057","1.14.14.1","(\"POR\" \"CYP2C19\")","(\"melatonin <i>O</i>-demethylase\")","N-ACETYL-5-METHOXY-TRYPTAMINE","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","N-ACETYL-SEROTONIN","+","an oxidized flavoprotein","+","FORMALDEHYDE","+","WATER"]
["RXN66-170","1.14.14.1",null,null,"CPD-3188","+","a reduced flavoprotein","+","OXYGEN-MOLECULE","-->","CPD-2749","+","an oxidized flavoprotein","+","WATER"]
["RXN-9508","1.14.14.10","(\"ntaA\" \"ntaB\")","(\"nitrilotriacetate monooxygenase\")","CPD-10188","+","FMNH2","+","OXYGEN-MOLECULE","-->","CPD-10189","+","GLYOX","+","FMN","+","WATER"]
["RXN-12764","1.14.14.11","(\"styA\")","(\"styrene monooxygenase monooxygenase component\")","CPD-1092","+","FADH2","+","OXYGEN-MOLECULE","-->","(<i>S</i>)-2-phenyloxirane","+","FAD","+","WATER"]
["RXN-12717","1.14.14.12","(\"hsaA\" \"hsaA\")","(\"3-hydroxy-9,10-seconandrost-1,3,5(10)-triene-9,17-dione 4-monooxygenase\" \"3-hydroxy-9,10-seconandrost-1,3,5(10)-triene-9,17-dione 4-monooxygenase\")","3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione","+","FMNH2","+","OXYGEN-MOLECULE","-->","34-DIHYDROXY-910-SECOANDROSTA-13510","+","FMN","+","WATER","+","PROTON"]
["ALKANAL-MONOOXYGENASE-FMN-LINKED-RXN","1.14.14.3","(\"luxA\" \"luxB\")","(\"luciferase\")","an aldehyde","+","FMNH2","+","OXYGEN-MOLECULE","-->","h&nu;","+","a carboxylate","+","FMN","+","WATER","+",2,"PROTON"]
["RXN0-280","1.14.14.5","(\"ssuD\")","(\"alkanesulfonate monooxygenase, FMNH<sub>2</sub>-dependent\")","an alkanesulfonate","+","FMNH2","+","OXYGEN-MOLECULE","-->","an aldehyde","+","SO3","+","FMN","+","WATER","+",2,"PROTON"]
["RXN-10842","1.14.14.7","(\"rebH\" \"prnA\")","(\"tryptophan 7-halogenase\" \"tryptophan 7-halogenase\")","TRP","+","FADH2","+","CL-","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-11751","+","FAD","+",2,"WATER"]
["RXN-10724","1.14.14.8","(\"GTNG_3160\")","(\"anthranilate hydroxylase\")","ANTHRANILATE","+","FADH2","+","OXYGEN-MOLECULE","-->","3-HYDROXY-ANTHRANILATE","+","FAD","+","WATER"]
["RXN-8505","1.14.14.9","(\"hpaB\")","(\"4-hydroxyphenylacetate 3-monooxygenase\")","4-HYDROXYPHENYLACETATE","+","FADH2","+","OXYGEN-MOLECULE","-->","CPD-782","+","FAD","+","WATER"]
["RXN-11653","1.14.15.-","(\"crtA\" \"crtA\")","(\"spheroidene monooxygenase\" \"acyclic carotenoid 2-ketolase\")","2-oxo-spirilloxanthin","+","a reduced ferredoxin","+","OXYGEN-MOLECULE","-->","2,2'-dioxo-spirilloxanthin","+","an oxidized ferredoxin","+","WATER"]
["RXN-11652","1.14.15.-","(\"crtA\" \"crtA\")","(\"spheroidene monooxygenase\" \"acyclic carotenoid 2-ketolase\")","spirilloxanthin","+","a reduced ferredoxin","+","OXYGEN-MOLECULE","-->","2-oxo-spirilloxanthin","+","an oxidized ferredoxin","+","WATER"]
["RXN-10671","1.14.15.-","(\"crtA\")","(\"spheroidene monooxygenase\")","CPD-11464","+","a reduced ferredoxin","+","OXYGEN-MOLECULE","<=>","CPD-11465","+","an oxidized ferredoxin","+","WATER"]
["RXN-10670","1.14.15.-","(\"crtA\")","(\"spheroidene monooxygenase\")","CPD-11468","+","a reduced ferredoxin","+","OXYGEN-MOLECULE","-->","spheroiden-2-one","+","an oxidized ferredoxin","+","WATER"]
["R541-RXN","1.14.15.1","(\"camA\" \"camB\" \"camC\")","(\"camphor 5-monooxygenase\")","CPD-862","+","a reduced putidaredoxin","+","OXYGEN-MOLECULE","-->","CPD-863","+","an oxidized putidaredoxin","+","WATER"]
["CAMPHOR-12-MONOOXYGENASE-RXN","1.14.15.2",null,null,"a reduced rubredoxin","+","CPD-864","+","OXYGEN-MOLECULE","<=>","an oxidized rubredoxin","+","CPD-865","+","WATER"]
["ALKANE-1-MONOOXYGENASE-RXN","1.14.15.3","(\"rubB\" \"alkB\" \"alkB\" \"alkG\" \"alkT\")","(\"alkane hydroxylase system\" \"alkane hydroxylase\")","a reduced rubredoxin","+","CPD-148","+","OXYGEN-MOLECULE","-->","an oxidized rubredoxin","+","OCTANOL","+","WATER"]
["RXN66-359","1.14.15.4",null,null,"11-DEOXYCORTICOSTERONE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","CORTICOSTERONE","+","WATER"]
["RXN66-357","1.14.15.4",null,null,"11-DEOXY-CORTISOL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","CORTISOL","+","WATER"]
["STEROID-11-BETA-MONOOXYGENASE-RXN","1.14.15.4",null,null,"a steroid","+","a reduced ferredoxin","+","OXYGEN-MOLECULE","<=>","an 11-&beta;-hydroxysteroid","+","an oxidized ferredoxin","+","WATER"]
["RXN66-361","1.14.15.5",null,null,"18-HYDROXYCORTICOSTERONE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","ALDOSTERONE","+",2,"WATER"]
["CORTICOSTERONE-18-MONOOXYGENASE-RXN","1.14.15.5",null,null,"CORTICOSTERONE","+","a reduced ferredoxin","+","OXYGEN-MOLECULE","<=>","18-HYDROXYCORTICOSTERONE","+","an oxidized ferredoxin","+","WATER"]
["RXN66-360","1.14.15.5",null,null,"CORTICOSTERONE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","18-HYDROXYCORTICOSTERONE","+","WATER"]
["RXN66-339","1.14.15.6","(\"CYP11A1\")","(\"cholesterol side chain cleavage enzyme, mitochondrial\")","20&alpha;-22&beta;-dihydroxy-cholesterol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","PREGNENOLONE","+","4-METHYLPENTANAL","+","NADP","+",2,"WATER"]
["RXN66-338","1.14.15.6","(\"CYP11A1\")","(\"cholesterol side chain cleavage enzyme, mitochondrial\")","22&beta;-hydroxy-cholesterol","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","20&alpha;-22&beta;-dihydroxy-cholesterol","+","NADP","+","WATER"]
["1.14.15.6-RXN","1.14.15.6","(\"SCCE\" \"CYP11A1\")","(\"cholesterol side chain cleavage enzyme, mitochondrial\" \"cholesterol monoxygenase\")","a reduced adrenal ferredoxin","+","CHOLESTEROL","+","OXYGEN-MOLECULE","-->","an oxidized adrenal ferredoxin","+","4-METHYLPENTANAL","+","PREGNENOLONE","+","WATER"]
["RXN1F-357","1.14.15.7","(\"choline monooxygenase\")","(\"choline monooxygenase\")","CHOLINE","+",2,"a reduced ferredoxin","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","BETAINE-ALDEHYDE-HYDRATE","+",2,"an oxidized ferredoxin","+","WATER"]
["RXN-11240","1.14.15.8","(\"CYP106A2\" \"fdx\")","(\"cytochrome P450(meg)\")","PROGESTERONE","+","reduced ferredoxin","+","OXYGEN-MOLECULE","<=>","CPD-12197","+","oxidized ferredoxin","+","WATER"]
["PHENYLALANINE-4-MONOOXYGENASE-RXN","1.14.16.1","(\"PAH\" \"phhA\")","(\"phenylalanine hydroxylase\" \"phenylalanine hydroxylase\")","PHE","+","TETRA-H-BIOPTERIN","+","OXYGEN-MOLECULE","-->","TYR","+","CPD-5881"]
["TYROSINE-3-MONOOXYGENASE-RXN","1.14.16.2","(\"TH\")","(\"tyrosine hydroxylase\" \"tyrosine hydroxylase\")","TYR","+","TETRA-H-BIOPTERIN","+","OXYGEN-MOLECULE","-->","L-DIHYDROXY-PHENYLALANINE","+","CPD-5881"]
["1.14.16.3-RXN","1.14.16.3",null,null,"ANTHRANILATE","+","TETRA-H-BIOPTERIN","+","OXYGEN-MOLECULE","<=>","3-HYDROXY-ANTHRANILATE","+","BIOPTERIN","+","WATER"]
["TRYPTOPHAN-5-MONOOXYGENASE-RXN","1.14.16.4","(\"TPH1\")","(\"tryptophan 5-hydroxylase 1\")","TRP","+","TETRA-H-BIOPTERIN","+","OXYGEN-MOLECULE","-->","5-HYDROXY-TRYPTOPHAN","+","CPD-5881"]
["GLYCERYL-ETHER-MONOOXYGENASE-RXN","1.14.16.5",null,"(\"glyceryl-ether monooxygenase\")","1-alkyl-<i>sn</i>-glycerol","+","TETRA-H-BIOPTERIN","+","OXYGEN-MOLECULE","<=>","1-HYDROXYALKYL-SN-GLYCEROL","+","BIOPTERIN","+","WATER"]
["MANDELATE-4-MONOOXYGENASE-RXN","1.14.16.6",null,null,"CPD-122","+","TETRA-H-BIOPTERIN","+","OXYGEN-MOLECULE","<=>","CPD-106","+","BIOPTERIN","+","WATER"]
["DOPAMINE-BETA-MONOOXYGENASE-RXN","1.14.17.1","(\"DBH\")","(\"dopamine &beta;-monooxygenase\")","DOPAMINE","+","ASCORBATE","+","OXYGEN-MOLECULE","+","PROTON","-->","L-DEHYDRO-ASCORBATE","+","NOREPINEPHRINE","+","WATER"]
["PEPTIDYLGLYCINE-MONOOXYGENASE-RXN","1.14.17.3",null,null,"ASCORBATE","+","a [protein]-glycine","+","OXYGEN-MOLECULE","<=>","L-DEHYDRO-ASCORBATE","+","CPD-8528","+","WATER"]
["ETHYL-RXN","1.14.17.4","(\"ACO4\" \"ACO\" \"PAE12\")","(\"1-aminocyclopropane-1-carboxylate oxidase\" \"1-aminocyclopropane-1-carboxylate oxidase\" \"aminocyclopropane-1-carboxylate oxidase\")","ASCORBATE","+","CPD-68","+","OXYGEN-MOLECULE","+","PROTON","-->","ETHYLENE-CMPD","+","L-DEHYDRO-ASCORBATE","+","HCN","+","CARBON-DIOXIDE","+",2,"WATER"]
["RXN-8488","1.14.18.-",null,"(\"tyrosinase\")","CPD-8670","+","ASCORBATE","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8671","+","L-DEHYDRO-ASCORBATE","+","WATER"]
["MONOPHENOL-MONOOXYGENASE-RXN","1.14.18.1","(\"TYR\")","(\"tyrosinase\" \"tyrosinase\" \"tyrosinase\")","L-DIHYDROXY-PHENYLALANINE","+","TYR","+","OXYGEN-MOLECULE","-->","L-DIHYDROXY-PHENYLALANINE","+","DOPAQUINONE","+","WATER"]
["1.14.18.2-RXN","1.14.18.2","(\"Cmah\" \"Cyb5r3\")","(\"cytidine monophosphate-<i>N</i>-acetylneuraminate hydroxylase system\")",2,"a ferrocytochrome <i>b<SUB>5</SUB></i>","+","CMP-N-ACETYL-NEURAMINATE","+","OXYGEN-MOLECULE","+",2,"PROTON","-->",2,"a ferricytochrome <i>b<sub>5</sub></i>","+","CPD-262","+","WATER"]
["N-ACETYLNEURAMINATE-MONOOXYGENASE-RXN","1.14.18.2","(\"none\")","(\"CMP-N-acetylneuraminate monooxygenase\")","N-ACETYLNEURAMINATE","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","CPD-273","+","an oxidized electron acceptor","+","WATER"]
["1.14.13.45-RXN","1.14.18.2",null,null,"CMP-N-ACETYL-NEURAMINATE","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-262","+","NAD(P)+","+","WATER"]
["RXN-12219","1.14.18.3","(\"pmoC\" \"pmoB\" \"pmoA\")","(\"particulate methane monooxygenase hydroxylase component\")","CH4","+","a quinol","+","OXYGEN-MOLECULE","-->","METOH","+","a quinone","+","WATER"]
["RXN-11680","1.14.19.-","(\"Des6\" \"Acet6\" \"desA\")","(\"&Delta;12-desaturase\" \"fatty acid &Delta;<sup>6</sup>-acetylenase [multifunctional]\" \"fatty acid &Delta;<sup>6</sup>-desaturase\")","LINOLEIC_ACID","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-8117","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-8343","1.14.19.-","(\"des6\" \"desD\" \"DES6\")","(\"&Delta;<sup>6</sup>-acyl-lipid desaturase\" \"&Delta;<sup>6</sup>-acyl-lipid desaturase\" \"&Delta;<sup>6</sup>-acyl-lipid desaturase\")","a lipid linoleoyl group","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","a lipid &gamma;-linolenoyl group","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-12776","1.14.19.-","(\"fad12\")","(\"&Delta; <sup>12</sup> fatty acid desaturase\")","OLEATE-CPD","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","LINOLEIC_ACID","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-9667","1.14.19.-","(\"FAD3\" \"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\" \"fatty acyl &Delta;<sup>15</sup> desaturase (endoplasmic reticulum)\")","a lipid linoleoyl group","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","a lipid &alpha;-linolenoyl group","+","an oxidized electron acceptor","+",2,"WATER"]
["1.14.19.1-RXN","1.14.19.1","(\"Scd1\")","(\"acyl-CoA desaturase 1\")","STEAROYL-COA","+",2,"a ferrocytochrome <i>b<SUB>5</SUB></i>","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","OLEOYL-COA","+",2,"a ferricytochrome <i>b<sub>5</sub></i>","+",2,"WATER"]
["RXN-7903","1.14.19.2",null,"(\"stearoyl-[acp] desaturase\")","a stearoyl-[acp]","+","a reduced ferredoxin","+","OXYGEN-MOLECULE","-->","an oleoyl-[acp]","+","an oxidized ferredoxin","+",2,"WATER"]
["1.14.19.2-RXN","1.14.19.2",null,null,"a stearoyl-[acp]","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","an oleoyl-[acp]","+","an oxidized electron acceptor","+",2,"WATER"]
["1.14.19.3-RXN","1.14.19.3","(\"FADS2\" \"CYB5A\" \"CYB5R3\" \"des6\")","(\"linoleoyl-CoA desaturase\" \"&Delta;<sup>6</sup> linoleoyl-CoA desaturase complex\")","CPD-18","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","GAMMA-LINOLENOYL-COA","+","an oxidized electron acceptor","+",2,"WATER"]
["1.14.19.4-RXN","1.14.19.4","(\"AB085690\")","(\"&Delta;<sup>8</sup>-fatty-acid desaturase\")","PHYTOSPINGOSINE","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","CPD-10693","+","an oxidized electron acceptor","+",2,"WATER"]
["1.14.19.5-RXN","1.14.19.5",null,null,"an acyl-CoA","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","a &Delta;<sup>11</sup> acyl-CoA","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-9669","1.14.19.6","(\"FAD6\" \"FAD2\" \"FAD6\")","(\"fatty acid &Delta;<sup>12</sup> desaturase, chloroplastic\" \"fatty acyl &Delta;<sup>12</sup> desaturase, endoplasmic reticulum\" \"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","a lipid oleoyl-group","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","a lipid linoleoyl group","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-9601","1.14.19.6",null,"(\"&Delta;<sup>12</sup>-fatty-acid desaturase\")","OLEOYL-COA","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-18","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-9011","1.14.19.7","(\"fom4\")","(\"(<i>S</i>)-2-hydroxypropylphosphonic acid epoxidase\")","CPD-9465","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD0-1113","+","NAD","+",2,"WATER"]
["RXN-6685","1.14.20.-","(\"Bx6\")","(\"DIMBOA-glucoside dioxygenase\")","DIBOA-&beta;-D-glucoside","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","TRIBOA-&beta;-D-glucoside","+","SUC","+","CARBON-DIOXIDE"]
["1.14.20.1-RXN","1.14.20.1","(\"CEFEF\" \"cefE\")","(\"deacetoxycephalosporin C synthase\" \"deacetoxycephalosporin C synthase / deacetoxycephalosporin C hydroxylase\")","2-KETOGLUTARATE","+","PENICILLIN-N","+","OXYGEN-MOLECULE","-->","CARBON-DIOXIDE","+","SUC","+","DEACETOXYCEPHALOSPORIN-C","+","WATER"]
["RXN-9314","1.14.21.-","(\"CYP80G2\")","(\"(S)-corytuberine synthase\")","S-RETICULINE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9935","+","NADP","+",2,"WATER"]
["RXN-9637","1.14.21.-","(\"THAD\")","(\"thalian-diol desaturase\")","a thalian-diol","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","a desaturated thalian-diol","+","NAD(P)+","+",2,"WATER"]
["1.1.3.32-RXN","1.14.21.1","(\"CYP719A2\" \"CYP719A3\")","(\"stylopine synthase\" \"stylopine synthase\" \"(S)-stylopine synthase\")","S-CHEILANTHIFOLINE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","S-STYLOPINE","+","NADP","+",2,"WATER"]
["1.14.21.2-RXN","1.14.21.2",null,"(\"(S)-chelanthifoline synthase\")","NADPH","+","S-SCOULERINE","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","S-CHEILANTHIFOLINE","+",2,"WATER"]
["RXN-8702","1.14.21.3","(\"CYP80A1\")","(\"berbamunine synthase\")",2,"R-N-METHYLCOCLAURINE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8925","+","NADP","+",2,"WATER"]
["1.1.3.34-RXN","1.14.21.3","(\"CYP80A1\")","(\"berbamunine synthase\")","R-N-METHYLCOCLAURINE","+","S-N-METHYLCOCLAURINE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","BERBAMUNINE","+","NADP","+",2,"WATER"]
["1.1.3.35-RXN","1.14.21.4","(\"CYP719B1\")","(\"salutaridine synthase\")","NADPH","+","R-RETICULINE","+","OXYGEN-MOLECULE","+","PROTON","-->","NADP","+","SALUTARIDINE","+",2,"WATER"]
["1.1.3.36-RXN","1.14.21.5","(\"CYP719A1\")","(\"canadine synthase\")","S-TETRAHYDROCOLUMBAMINE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","S-TETRAHYDROBERBERINE","+","NADP","+",2,"WATER"]
["RXN66-26","1.14.21.6","(\"SC5DL\")","(\"lathosterol oxidase\")","5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8646","+","NAD(P)+","+",2,"WATER"]
["1.14.21.6-RXN","1.14.21.6","(\"SC5DL\")","(\"lathosterol oxidase\")","CPD-4186","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4187","+","NAD(P)+","+",2,"WATER"]
["RXN-9932","1.14.21.7","(\"sco1207\")","(\"biflaviolin synthase\")",2,"CPD-10679","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-10680","+","NADP","+",2,"WATER"]
["RXN-9933","1.14.21.7","(\"sco1207\")","(\"biflaviolin synthase\")",2,"CPD-10679","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-10681","+","NADP","+",2,"WATER"]
["RXN-11547","1.14.21.8",null,"(\"pseudobaptigenin synthase\")","CPD-3622","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","5-hydroxy-pseudobaptigenin","+","NADP","+",2,"WATER"]
["RXN-3763","1.14.21.8",null,"(\"pseudobaptigenin synthase\")","CPD-9539","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-3628","+","NADP","+",2,"WATER"]
["RXN-9241","1.14.3.-",null,null,"2-methoxy-6-(<i>all-trans</i>-nonaprenyl)phenol","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","2-methoxy-6-<i>all trans</i>-nonaprenyl-2-methoxy-1,4-benzoquinol","+","WATER"]
["RXN-8039","1.14.99.-","(\"&beta;-OHase 1\")","(\"&beta;-zeacarotene hydroxylase [multifunctional]\")","CPD-7419","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","CPD-7420","+","an oxidized electron acceptor","+","WATER"]
["RXN-7885","1.14.99.-","(\"CCD1\" \"CCD1\")","(\"zeaxanthin dioxygenase / lycopene dioxygenase\" \"carotenoid cleavage dioxygenase\")","CPD1F-130","+",2,"OXYGEN-MOLECULE","-->",2,"3-hydroxy-&beta;-ionone","+","CPD-7202"]
["RXN-7884","1.14.99.-","(\"CCD1\")","(\"carotenoid cleavage dioxygenase\")","CPD1F-119","+",2,"OXYGEN-MOLECULE","-->","3-hydroxy-&beta;-ionone","+","CPD-7199","+","CPD-7202"]
["RXN-7883","1.14.99.-","(\"CCD1\")","(\"carotenoid cleavage dioxygenase\")","CPD1F-129","+",2,"OXYGEN-MOLECULE","-->",2,"CPD-7204","+","CPD-7202"]
["RXN-7886","1.14.99.-","(\"CCD1\")","(\"carotenoid cleavage dioxygenase\")","CPD1F-133","+",2,"OXYGEN-MOLECULE","-->",2,"CPD-7203","+","CPD-7202"]
["RXN-7891","1.14.99.-","(\"CCD1\")","(\"carotenoid cleavage dioxygenase\")","CPD-7196","+","OXYGEN-MOLECULE","<=>","CPD-7203","+","CPD-7197"]
["RXN-7892","1.14.99.-","(\"CCD1\")","(\"carotenoid cleavage dioxygenase\")","CPD-7197","+","OXYGEN-MOLECULE","<=>","CPD-7203","+","CPD-7202"]
["RXN-7895","1.14.99.-","(\"CCD1\")","(\"carotenoid cleavage dioxygenase\")","CPD-7198","+","OXYGEN-MOLECULE","<=>","CPD-7201","+","CPD-7202"]
["RXN-7897","1.14.99.-","(\"CCD1\")","(\"carotenoid cleavage dioxygenase\")","CPD-7206","+","OXYGEN-MOLECULE","<=>","CPD-7204","+","CPD-7207"]
["RXN-7893","1.14.99.-","(\"CCD1\")","(\"carotenoid cleavage dioxygenase\")","CPD-7424","+","OXYGEN-MOLECULE","<=>","CPD-7201","+","CPD-7197"]
["RXN-7894","1.14.99.-","(\"CCD1\")","(\"carotenoid cleavage dioxygenase\")","CPD-7424","+","OXYGEN-MOLECULE","<=>","CPD-7203","+","CPD-7198"]
["RXN-10666","1.14.99.-","(\"crtD\")","(\"hydroxyneurosporene desaturase\")","1-hydroxyneurosporene","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-11464","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-10667","1.14.99.-","(\"crtD\")","(\"hydroxyneurosporene desaturase\")","CPD-11469","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-11468","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-9306","1.14.99.-","(\"crtP\")","(\"diaponeurosporene oxidase\")","<i>all-trans</i>-4,4'-diaponeurosporene","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-9912","+","an oxidized electron acceptor","+","WATER"]
["RXN-8184","1.14.99.-","(\"crtS\" \"crtW148\" \"crtW38\")","(\"&beta;-ring carotenoid 4-ketolase / &beta;-carotene 4-ketolase\" \"&beta;-ring carotenoid 4-ketolase/&beta;-carotene 4-ketolase\" \"&beta;-carotene 3-hydroxylase [multifunctional]\")","CPD1F-129","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7850","+","an oxidized electron acceptor","+","WATER","+",2,"PROTON"]
["RXN-8185","1.14.99.-","(\"crtS\" \"crtW148\" \"crtW38\")","(\"&beta;-ring carotenoid 4-ketolase / &beta;-carotene 4-ketolase\" \"&beta;-ring carotenoid 4-ketolase/&beta;-carotene 4-ketolase\" \"&beta;-carotene 3-hydroxylase [multifunctional]\")","CPD-7850","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7851","+","an oxidized electron acceptor","+","WATER","+",2,"PROTON"]
["RXN-8187","1.14.99.-","(\"crtS\")","(\"&beta;-carotene 3-hydroxylase [multifunctional]\")","CPD-7849","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7847","+","an oxidized electron acceptor","+","WATER"]
["RXN-8214","1.14.99.-","(\"crtS\")","(\"&beta;-carotene 3-hydroxylase [multifunctional]\")","CPD-7850","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7860","+","an oxidized electron acceptor","+","WATER"]
["RXN-8186","1.14.99.-","(\"crtS\")","(\"&beta;-carotene 3-hydroxylase [multifunctional]\")","CPD-7851","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7849","+","an oxidized electron acceptor","+","WATER"]
["RXN-8215","1.14.99.-","(\"crtS\")","(\"&beta;-carotene 3-hydroxylase [multifunctional]\")","CPD-7860","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7849","+","an oxidized electron acceptor","+","WATER","+",2,"PROTON"]
["RXN-8218","1.14.99.-","(\"crtS\")","(\"&beta;-carotene 3-hydroxylase [multifunctional]\")","CPD-7952","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","CPD-7951","+","an oxidized electron acceptor","+","WATER"]
["RXN-8217","1.14.99.-","(\"crtS\")","(\"&beta;-carotene 3-hydroxylase [multifunctional]\")","CPD-7953","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","CPD-7952","+","an oxidized electron acceptor","+","WATER","+",2,"PROTON"]
["RXN-8189","1.14.99.-","(\"crtW148\")","(\"&beta;-ring carotenoid 4-ketolase/&beta;-carotene 4-ketolase\")","CPD1F-130","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7852","+","an oxidized electron acceptor","+","WATER","+",2,"PROTON"]
["RXN-8190","1.14.99.-","(\"crtW148\")","(\"&beta;-ring carotenoid 4-ketolase/&beta;-carotene 4-ketolase\")","CPD-7852","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7847","+","an oxidized electron acceptor","+","WATER","+",2,"PROTON"]
["RXN-8320","1.14.99.-","(\"FAD2\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, endoplasmic reticulum\")","CPD-2181","-->","CPD-8088","+",2,"PROTON"]
["RXN-8327","1.14.99.-","(\"FAD2\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, endoplasmic reticulum\")","CPD-2181","-->","CPD-8091","+",2,"PROTON"]
["RXN-8328","1.14.99.-","(\"FAD2\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, endoplasmic reticulum\")","CPD-8088","-->","CPD-2182","+",2,"PROTON"]
["RXN-8330","1.14.99.-","(\"FAD2\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, endoplasmic reticulum\")","CPD-8089","-->","CPD-8090","+",2,"PROTON"]
["RXN-8322","1.14.99.-","(\"FAD2\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, endoplasmic reticulum\")","CPD-8091","-->","CPD-2182","+",2,"PROTON"]
["RXN-8324","1.14.99.-","(\"FAD2\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, endoplasmic reticulum\")","CPD-8092","-->","CPD-8093","+",2,"PROTON"]
["RXN-8360","1.14.99.-","(\"FAD2\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, endoplasmic reticulum\")","CPD-8157","-->","CPD-8158","+",2,"PROTON"]
["RXN-8323","1.14.99.-","(\"FAD3\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase (endoplasmic reticulum)\")","CPD-2182","-->","CPD-8090","+",2,"PROTON"]
["RXN-8329","1.14.99.-","(\"FAD3\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase (endoplasmic reticulum)\")","CPD-2182","-->","CPD-8093","+",2,"PROTON"]
["RXN-8321","1.14.99.-","(\"FAD3\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase (endoplasmic reticulum)\")","CPD-8088","-->","CPD-8089","+",2,"PROTON"]
["RXN-8331","1.14.99.-","(\"FAD3\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase (endoplasmic reticulum)\")","CPD-8090","-->","1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE","+",2,"PROTON"]
["RXN-8326","1.14.99.-","(\"FAD3\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase (endoplasmic reticulum)\")","CPD-8091","-->","CPD-8092","+",2,"PROTON"]
["RXN-8325","1.14.99.-","(\"FAD3\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase (endoplasmic reticulum)\")","CPD-8093","-->","1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE","+",2,"PROTON"]
["RXN-1725","1.14.99.-","(\"FAD4\")","(\"1-18:1-2-16:0-phosphatidylglycerol desaturase [multifunctional]\")","CPD-2183","-->","CPD-2184","+",2,"PROTON"]
["RXN-8318","1.14.99.-","(\"FAD4\")","(\"1-18:1-2-16:0-phosphatidylglycerol desaturase [multifunctional]\")","CPD-8086","-->","CPD-2185","+",2,"PROTON"]
["RXN-8319","1.14.99.-","(\"FAD4\")","(\"1-18:1-2-16:0-phosphatidylglycerol desaturase [multifunctional]\")","CPD-8087","-->","CPD-2186","+",2,"PROTON"]
["RXN-1728","1.14.99.-","(\"fad5\")","(\"palmitate &omega;-9 desaturase\")","CPD-2187","-->","CPD-2188","+",2,"PROTON"]
["RXN-8304","1.14.99.-","(\"fad5\")","(\"palmitate &omega;-9 desaturase\")","CPD-8073","-->","CPD-8075","+",2,"PROTON"]
["RXN-8307","1.14.99.-","(\"fad5\")","(\"palmitate &omega;-9 desaturase\")","CPD-8074","-->","CPD-8076","+",2,"PROTON"]
["RXN-8316","1.14.99.-","(\"FAD6\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","CPD-2183","-->","CPD-8086","+",2,"PROTON"]
["RXN-1726","1.14.99.-","(\"FAD6\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","CPD-2184","-->","CPD-2185","+",2,"PROTON"]
["RXN-8294","1.14.99.-","(\"FAD6\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","CPD-2187","-->","CPD-8073","+",2,"PROTON"]
["RXN-8296","1.14.99.-","(\"FAD6\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","CPD-2188","-->","CPD-8075","+",2,"PROTON"]
["RXN-8302","1.14.99.-","(\"FAD6\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","CPD-2188","-->","CPD-8077","+",2,"PROTON"]
["RXN-8305","1.14.99.-","(\"FAD6\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","CPD-8075","-->","CPD-2189","+",2,"PROTON"]
["RXN-8308","1.14.99.-","(\"FAD6\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","CPD-8076","-->","CPD-8078","+",2,"PROTON"]
["RXN-8298","1.14.99.-","(\"FAD6\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","CPD-8077","-->","CPD-2189","+",2,"PROTON"]
["RXN-8300","1.14.99.-","(\"FAD6\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","CPD-8079","-->","CPD-8080","+",2,"PROTON"]
["RXN-8363","1.14.99.-","(\"FAD6\")","(\"fatty acyl &Delta;<sup>12</sup> desaturase, chloroplastic\")","CPD-8160","-->","CPD-8161","+",2,"PROTON"]
["RXN-1727","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-2185","-->","CPD-2186","+",2,"PROTON"]
["RXN-8299","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-2189","-->","CPD-8078","+",2,"PROTON"]
["RXN-8306","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-2189","-->","CPD-8080","+",2,"PROTON"]
["RXN-8295","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8073","-->","CPD-8074","+",2,"PROTON"]
["RXN-8297","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8075","-->","CPD-8076","+",2,"PROTON"]
["RXN-8303","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8077","-->","CPD-8079","+",2,"PROTON"]
["RXN-8309","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8078","-->","CPD-2190","+",2,"PROTON"]
["RXN-8301","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8080","-->","CPD-2190","+",2,"PROTON"]
["RXN-8310","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8082","-->","CPD-8084","+",2,"PROTON"]
["RXN-8313","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8082","-->","CPD-8083","+",2,"PROTON"]
["RXN-8314","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8083","-->","CPD-8081","+",2,"PROTON"]
["RXN-8311","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8084","-->","CPD-8081","+",2,"PROTON"]
["RXN-8317","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8086","-->","CPD-8087","+",2,"PROTON"]
["RXN-8364","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8161","-->","CPD-8162","+",2,"PROTON"]
["RXN-8365","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8163","-->","CPD-8164","+",2,"PROTON"]
["RXN-8366","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8165","-->","CPD-8167","+",2,"PROTON"]
["RXN-8367","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8165","-->","CPD-8166","+",2,"PROTON"]
["RXN-8368","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8166","-->","CPD-8168","+",2,"PROTON"]
["RXN-8369","1.14.99.-","(\"FAD7\" \"FAD8\")","(\"fatty acyl &Delta;<sup>15</sup> desaturase, chloroplastic\" \"chloroplastic &omega;-3 desaturase\")","CPD-8167","-->","CPD-8168","+",2,"PROTON"]
["RXN-5961","1.14.99.-","(\"LUT5\")","(\"&beta;-ring hydroxylase\")","CPD1F-118","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-5661","+","NADP","+","WATER"]
["RXN-8388","1.14.99.-","(\"pTAD4\")","(\"acyl-[acp] &Delta;<sup>6</sup> desaturase\")","a palmitoyl-[acp]","-->","a &Delta;6-hexadecenoyl-[acp]"]
["RXN0-6444","1.14.99.-","(\"rutA\")","(\"pyrimidine oxygenase\")","URACIL","+","FMNH2","+","OXYGEN-MOLECULE","-->","(<i>Z</i>)-3-ureidoacrylate peracid","+","FMN","+","PROTON"]
["RXN-9616","1.14.99.-","(\"sbDES2\")","(\"palmitoleic acid delta 12 desaturase\")","CPD-10269","-->","CPD-10254","+",2,"PROTON"]
["RXN-9617","1.14.99.-","(\"sbDES3\")","(\"9,12-cis-hexadecadienoic acid delta 15 desaturase\")","CPD-10254","-->","CPD-10255","+",2,"PROTON"]
["TCCOL-RXN","1.14.99.-","(\"tsaM\" \"tsaB\")","(\"4-toluene-sulfonate monooxygenase / 4-toluene-carboxylate monooxygenase\")","4-TOLUENECARBOXYLATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","4-CARBOXYBENZYL-ALCOHOL","+","NAD","+","WATER"]
["TSMOS-RXN","1.14.99.-","(\"tsaM\" \"tsaB\")","(\"4-toluene-sulfonate monooxygenase / 4-toluene-carboxylate monooxygenase\")","4-TOLUENESULFONATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","4-SULFOBENZYL-ALCOHOL","+","NAD","+","WATER"]
["RXN-8389","1.14.99.-","(\"U60277\" \"PuFAD9\")","(\"&Delta;9-fatty acid desaturase\" \"&Delta;<sup>9</sup>-acyl-[acp] desaturase\")","a palmitoyl-[acp]","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","a palmitoleoyl-[acp]","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-8390","1.14.99.-",null,"(\"&Delta;<sup>4</sup>-acyl-[acp] desaturase\")","a palmitoyl-[acp]","+","a reduced electron acceptor","-->","a &Delta;4-hexadecenoyl-[acp]","+","an oxidized electron acceptor"]
["RXN-10663","1.14.99.-",null,null,"a palmitoyl-[acp]","+","a reduced electron acceptor","<=>","a palmitoleoyl-[acp]","+","an oxidized electron acceptor"]
["RXN-8030","1.14.99.-",null,null,"CPD-7414","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7415","+","an oxidized electron acceptor","+","WATER"]
["RXN-8029","1.14.99.-",null,null,"CPD-7415","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7416","+","an oxidized electron acceptor","+","WATER"]
["RXN-12886","1.14.99.-",null,null,"THYMINE","+","FMNH2","+","OXYGEN-MOLECULE","<=>","(<i>Z</i>)-2-methyl-ureidoacrylate peracid","+","FMN","+","PROTON"]
["RXN-10664","1.14.99.1","(\"Scd1\")","(\"acyl-CoA desaturase 1\")","PALMITYL-COA","+",2,"a ferrocytochrome <i>b<SUB>5</SUB></i>","+","OXYGEN-MOLECULE","+",2,"PROTON","<=>","CPD-10269","+",2,"a ferricytochrome <i>b<sub>5</sub></i>","+",2,"WATER"]
["PROSTAGLANDIN-ENDOPEROXIDE-SYNTHASE-RXN","1.14.99.1",null,null,"ARACHIDONIC_ACID","+","a reduced electron acceptor","+",2,"OXYGEN-MOLECULE","<=>","prostaglandin-H<sub>2</sub>","+","an oxidized electron acceptor","+","WATER"]
["RXN66-356","1.14.99.10",null,null,"17-ALPHA-HYDROXYPROGESTERONE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","11-DEOXY-CORTISOL","+","WATER"]
["STEROID-21-MONOOXYGENASE-RXN","1.14.99.10",null,null,"a steroid","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","a 21-hydroxysteroid","+","an oxidized electron acceptor","+","WATER"]
["RXN66-358","1.14.99.10",null,null,"PROGESTERONE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","NADP","+","11-DEOXYCORTICOSTERONE","+","WATER"]
["ESTRADIOL-6-BETA-MONOOXYGENASE-RXN","1.14.99.11",null,null,"a reduced electron acceptor","+","CPD-352","+","OXYGEN-MOLECULE","<=>","an oxidized electron acceptor","+","CPD-1077","+","WATER"]
["1.14.99.12-RXN","1.14.99.12",null,null,"androst-4-en-3,17-dione","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","TESTOLOLACTONE","+","an oxidized electron acceptor","+","WATER"]
["PROGESTERONE-11-ALPHA-MONOOXYGENASE-RXN","1.14.99.14",null,null,"PROGESTERONE","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","CPD-272","+","an oxidized electron acceptor","+","WATER"]
["1.14.99.15-RXN","1.14.99.15",null,null,"a reduced electron acceptor","+","CPD-1076","+","OXYGEN-MOLECULE","<=>","an oxidized electron acceptor","+","4-hydroxybenzoate","+","FORMALDEHYDE","+","WATER"]
["PLASMANYLETHANOLAMINE-DESATURASE-RXN","1.14.99.19",null,null,"an <i>O</i>-1-alkyl-2-acyl-<i>sn</i>-glycero-3-phosphoethanolamine","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","an <i>O</i>-1-alk-1-enyl-2-acyl-<i>sn</i>-glycero-3-phosphoethanolamine","+","an oxidized electron acceptor","+",2,"WATER"]
["KYNURENINE-78-HYDROXYLASE-RXN","1.14.99.2",null,null,"a reduced electron acceptor","+","KYNURENATE","+","OXYGEN-MOLECULE","<=>","an oxidized electron acceptor","+","CPD-274"]
["1.14.99.20-RXN","1.14.99.20",null,null,"2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ","+","an oxidized electron acceptor","+","WATER"]
["1.14.99.21-RXN","1.14.99.21",null,null,"a reduced electron acceptor","+","LATIA-LUCIFERIN","+",2,"OXYGEN-MOLECULE","<=>","h&nu;","+","an oxidized electron acceptor","+","FORMATE","+","CARBON-DIOXIDE","+","OXIDIZED-LATIA-LUCIFERIN","+","WATER","+","PROTON"]
["ECDYSONE-20-MONOOXYGENASE-RXN","1.14.99.22",null,"(\"cytochrome P450 314a1, mitochondrial\")","a reduced electron acceptor","+","ECDYSONE","+","OXYGEN-MOLECULE","<=>","an oxidized electron acceptor","+","CPD-276","+","WATER"]
["3-HYDROXYBENZOATE-2-MONOOXYGENASE-RXN","1.14.99.23",null,null,"a reduced electron acceptor","+","3-HYDROXYBENZOATE","+","OXYGEN-MOLECULE","<=>","an oxidized electron acceptor","+","2-3-DIHYDROXYBENZOATE","+","WATER"]
["STEROID-9-ALPHA-MONOOXYGENASE-RXN","1.14.99.24",null,null,"a reduced electron acceptor","+","PREGNA-4911-DIENE-320-DIONE","+","OXYGEN-MOLECULE","<=>","an oxidized electron acceptor","+","911-ALPHA-EPOXYPREGN-4-ENE-320-DIONE","+","WATER"]
["2-HYDROXYPYRIDINE-5-MONOOXYGENASE-RXN","1.14.99.26",null,null,"a reduced electron acceptor","+","2-HYDROXYPYRIDINE","+","OXYGEN-MOLECULE","<=>","2-5-DIHYDROXYPYRIDINE","+","an oxidized electron acceptor","+","WATER"]
["JUGLONE-3-MONOOXYGENASE-RXN","1.14.99.27",null,null,"a reduced electron acceptor","+","HYDROXYNAPHTHOQUINONE","+","OXYGEN-MOLECULE","<=>","an oxidized electron acceptor","+","CPD-275","+","WATER","+","PROTON"]
["LINALOOL-8-MONOOXYGENASE-RXN","1.14.99.28",null,null,"a linalool","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","(6<i>E</i>)-8-hydroxylinalool","+","an oxidized electron acceptor","+","WATER"]
["DEOXYHYPUSINE-MONOOXYGENASE-RXN","1.14.99.29","(\"DOHH\")","(\"deoxyhypusine hydroxylase\")","an eIF5A deoxyhypusine","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","an eIF5A-hypusine","+","an oxidized electron acceptor","+","WATER"]
["HEME-OXYGENASE-DECYCLIZING-RXN","1.14.99.3","(\"pbsA1\" \"HMOX1\")","(\"heme oxygenase 1\" \"heme oxygenase 1\")","PROTOHEME","+",3,"a reduced electron acceptor","+",3,"OXYGEN-MOLECULE","+",2,"PROTON","-->","BILIVERDINE","+","FE+2","+","CARBON-MONOXIDE","+",3,"an oxidized electron acceptor","+",3,"WATER"]
["1.14.99.31-RXN","1.14.99.31",null,null,"TETRADECANOYL-COA","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","<=>","E-11-TETRADECENOYL-COA","+","NAD(P)+","+",2,"WATER"]
["1.14.99.32-RXN","1.14.99.32",null,null,"TETRADECANOYL-COA","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","<=>","Z-11-TETRADECENOYL-COA","+","NAD(P)+","+",2,"WATER"]
["1.14.99.33-RXN","1.14.99.33","(\"Crep1\")","(\"delta12 linoleate acetylenase\")","LINOLEIC_ACID","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","CREPENYNATE","+","NAD(P)+","+",2,"WATER"]
["1.14.99.34-RXN","1.14.99.34",null,null,"NADPH","+","7-O-METHYLLUTEONE","+","OXYGEN-MOLECULE","<=>","NADP","+","a dihydrofurano derivative","+","WATER"]
["1.14.99.35-RXN","1.14.99.35",null,null,"a reduced electron acceptor","+","THIOPHENE-2-CARBONYL-COA","+","OXYGEN-MOLECULE","<=>","an oxidized electron acceptor","+","5-HYDROXYTHIOPHENE-2-CARBONYL-COA","+","WATER","+","PROTON"]
["BETA-CAROTENE-1515-DIOXYGENASE-RXN","1.14.99.36","(\"BCMO1\")","(\"&beta;,&beta;-carotene 15,15'-monooxygenase\")","CPD1F-129","+","OXYGEN-MOLECULE","-->",2,"<i>all-trans</i>-retinal"]
["1.14.99.37-RXN","1.14.99.37","(\"T5&alpha;-H\")","(\"taxadiene 5&alpha;-hydroxylase\")","a reduced electron acceptor","+","TAXA-411-DIENE","+","OXYGEN-MOLECULE","<->","an oxidized electron acceptor","+","TAXA-42011-DIEN-5A-OL","+","WATER"]
["1.14.99.38-RXN","1.14.99.38",null,null,"CHOLESTEROL","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","CPD-7285","+","an oxidized electron acceptor","+","WATER"]
["AMONITRO-RXN","1.14.99.39","(\"amoA\" \"amoB\" \"petC\" \"orfY\" \"mmoB\" \"mmoC\" \"mmoX\" \"mmoY\" \"mmoZ\" \"pmoC\" \"pmoB\" \"pmoA\")","(\"ammonia monooxygenase\" \"particulate methane monooxygenase hydroxylase component\" \"soluble methane monooxygenase\" \"soluble ammonia monooxygenase\")","AMMONIA","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","HYDROXYLAMINE","+","an oxidized electron acceptor","+","WATER","+",2,"PROTON"]
["PROGESTERONE-MONOOXYGENASE-RXN","1.14.99.4",null,null,"PROGESTERONE","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","CPD-271","+","an oxidized electron acceptor","+","WATER"]
["RXN-8771","1.14.99.40","(\"bluB\")","(\"5,6-dimethylbenzimidazole synthase\")","FMNH2","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","DIMETHYLBENZIMIDAZOLE","+","ERYTHROSE-4P","+","unknown","+","NAD"]
["RXN-11783","1.14.99.41","(\"sll1541\")","(\"<i>all-trans</i>-8'-apo-&beta;-carotenal 15,15'-oxygenase\")","CPD-7206","+","OXYGEN-MOLECULE","<=>","<i>all-trans</i>-retinal","+","(2E,4E,6E)-2,6-dimethylocta-2,4,6-trienedial"]
["RXN-8469","1.14.99.42","(\"ZCD\")","(\"zeaxanthin cleavage dioxygenase\")","zeaxanthin<SUB>[chloroplast stroma]</SUB>","+",2,"oxygen<SUB>[chloroplast stroma]</SUB>","-->","crocetin dialdehyde<SUB>[chloroplast stroma]</SUB>","+",2,"(3<i>S</i>)-3-hydroxycyclocitral<SUB>[chloroplast stroma]</SUB>"]
["RXN-8082","1.14.99.43","(\"CYP93E1\")","(\"&beta;-amyrin 24-hydroxylase\")","CPD-6948","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","24-hydroxy-&beta;-amyrin","+","an oxidized electron acceptor","+","WATER"]
["RXN-8084","1.14.99.43","(\"CYP93E1\")","(\"&beta;-amyrin 24-hydroxylase\")","CPD-7609","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-7610","+","an oxidized electron acceptor","+","WATER"]
["RXN-12223","1.14.99.44","(\"crtNb\")","(\"diapolycopene oxygenase\")","<i>all-trans</i>-4,4'-diapolycopene","+",4,"a reduced electron acceptor","+",4,"OXYGEN-MOLECULE","-->","4,4'-diapolycopenedial","+",4,"an oxidized electron acceptor","+",6,"WATER"]
["RXN-12226","1.14.99.45","(\"LUT1\")","(\"carotene &epsilon;-monooxygenase\")","CPD1F-118","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","CPD-7421","+","an oxidized electron acceptor","+","WATER"]
["RXN-5962","1.14.99.45","(\"LUT1\")","(\"carotene &epsilon;-monooxygenase\")","CPD-5661","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD1F-119","+","NADP","+","WATER"]
["STEROID-17-ALPHA-MONOOXYGENASE-RXN","1.14.99.9","(\"CYP17A1\")","(\"steroid 17-alpha-hydroxylase/17,20 lyase\")","a steroid","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","a 17-&alpha;-hydroxysteroid","+","an oxidized electron acceptor","+","WATER"]
["RXN66-340","1.14.99.9","(\"CYP17A1\")","(\"steroid 17-alpha-hydroxylase/17,20 lyase\")","PREGNENOLONE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","17-&alpha;-hydroxypregnenolone","+","NADP","+","WATER"]
["RXN66-355","1.14.99.9","(\"CYP17A1\")","(\"steroid 17-alpha-hydroxylase/17,20 lyase\")","PROGESTERONE","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","17-ALPHA-HYDROXYPROGESTERONE","+","NADP","+","WATER"]
["SUPEROX-DISMUT-RXN","1.15.1.1","(\"FSD1\" \"FSD2\" \"FSD3\" \"CSD1\" \"CSD2\" \"CSD3\" \"MSD1\" \"sodC\" \"sodB\" \"sodA\")","(\"superoxide dismutase (Mn)\" \"superoxide dismutase (Fe)\" \"superoxide dismutase precursor (Cu-Zn)\" \"superoxide dismutase (Mn)\" \"superoxide dismutase (Cu-Zn)\" \"superoxide dismutase (Cu-Zn)\" \"superoxide dismutase (Cu-Zn)\" \"superoxide dismutase (Fe)\" \"superoxide dismutase (Fe)\" \"superoxide dismutase (Fe)\")",2,"SUPER-OXIDE","+",2,"PROTON","-->","HYDROGEN-PEROXIDE","+","OXYGEN-MOLECULE"]
["1.15.1.2-RXN","1.15.1.2",null,null,"SUPER-OXIDE","+","a reduced rubredoxin","+",2,"PROTON","<=>","HYDROGEN-PEROXIDE","+","an oxidized rubredoxin"]
["R170-RXN","1.16.1.-","(\"ndh\")","(\"NADH:ubiquinone oxidoreductase II\")","NADH","+","CU+2","<=>","NAD","+","CU+","+","PROTON"]
["MERCURY-II-REDUCTASE-RXN","1.16.1.1","(\"merA\")","(\"mercury(II) reductase\")","HG0","+","NADP","+","PROTON","<--","HG+2","+","NADPH"]
["DIFFERIC-TRANSFERRIN-REDUCTASE-RXN","1.16.1.2",null,null,"a reduced transferrin","+","NAD","<=>","an oxidized transferrin","+","NADH","+","PROTON"]
["AQUACOBALAMIN-REDUCTASE-RXN","1.16.1.3","(\"fre\")","(\"aquacobalamin reductase / FMN reductase\")",2,"CPD-1829","+","NAD","<=>",2,"AQUACOBIIIALAMIN","+","NADH"]
["COBIIALAMIN-REDUCTASE-RXN","1.16.1.4",null,null,2,"COB-I-ALAMIN","+","NAD","+","PROTON","<=>",2,"CPD-1829","+","NADH"]
["AQUACOBALAMIN-REDUCTASE-NADPH-RXN","1.16.1.5",null,null,2,"CPD-1829","+","NADP","<=>",2,"AQUACOBIIIALAMIN","+","NADPH"]
["1.6.99.12-RXN","1.16.1.6",null,null,"COB-I-ALAMIN","+","NADP","+","HCN","+","PROTON","<=>","CPD-315","+","NADPH"]
["FERRIC-CHELATE-REDUCTASE-RXN","1.16.1.7","(\"OsFRO1\" \"OsFRO2\" \"FRO2\")","(\"NADH:Fe(III)EDTA oxidoreductase\" \"ferric chelate reductase\" \"ferric chelate reductase\" \"ferric chelate reductase\")",2,"FE+2","+","NAD","+","PROTON","<--",2,"FE+3","+","NADH"]
["2.1.1.135-RXN","1.16.1.8",null,null,2,"a [methionine synthase]-methylcob(I)alamin","+",2,"ADENOSYL-HOMO-CYS","+","NADP","<=>",2,"a [methionine synthase]-cob(II)alamin","+",2,"S-ADENOSYLMETHIONINE","+","NADPH","+","PROTON"]
["RXN0-6555","1.16.1.9","(\"yqjH\")","(\"ferric reductase, NADPH-dependent\")",2,"FE+2","+","NADP","+","PROTON","<--",2,"FE+3","+","NADPH"]
["RXN0-2945","1.16.3.-","(\"cueO\")","(\"multicopper oxidase with role in copper homeostasis\")",4,"Cu+<SUB>[periplasmic space]</SUB>","+","oxygen<SUB>[periplasmic space]</SUB>","+",4,"H+<SUB>[periplasmic space]</SUB>","-->",4,"Cu<SUP>2+</SUP><SUB>[periplasmic space]</SUB>","+",2,"H<SUB>2</SUB>O<SUB>[periplasmic space]</SUB>"]
["RXN-11646","1.16.3.-","(\"SI859A1_02135\" \"mnxG\" \"mnxG\" \"mofA\" \"moxA\")","(\"MoxA manganese-oxidizing multicopper oxidase\" \"MofA manganese-oxidizing multicopper oxidase\" \"MnxG manganese oxidizing multicopper oxidase\" \"MnxG manganese-oxidizing multicopper oxidase\" \"manganese-oxidizing multicopper oxidase\")",4,"MN+2","+","OXYGEN-MOLECULE","+",4,"PROTON","-->",4,"MN+3","+",2,"WATER"]
["RXN0-1483","1.16.3.1","(\"CP\" \"cueO\" \"ftnA\")","(\"ferritin iron-storage complex\" \"multicopper oxidase with role in copper homeostasis\" \"ceruloplasmin\")",4,"FE+2","+","OXYGEN-MOLECULE","+",4,"PROTON","-->",4,"FE+3","+",2,"WATER"]
["TRANS-RXN-216","1.16.5.1","(\"CYBRD1\")","(\"cytochrome b reductase 1\")","L-ascorbate<sub>[in]</sub>","+","Fe<SUP>3+</SUP><sub>[out]</sub>","<->","monodehydroascorbate<sub>[in]</sub>","+","Fe<SUP>2+</SUP><sub>[out]</sub>"]
["R343-RXN","1.16.8.1","(\"fldA\" \"cobR\")","(\"cob(II)yrinate <i>a,c</i>-diamide reductase\" \"flavodoxin A\" \"cob(II)yrinate <i>a,c</i>-diamide reductase\")",2,"CPD-694","+","FMN","+",3,"PROTON","<--",2,"CPD-689","+","FMNH2"]
["RXN-12075","1.16.9.1","(\"cyc2\")","(\"iron-rusticyanin reductase\")","FE+2","+","an oxidized rusticyanin","-->","FE+3","+","a reduced rusticyanin"]
["RXN-12940","1.17.1.-","(\"eryBII\" \"megBIIb\" \"megBIIa\")","(\"MegBII aldo-keo reductase\" \"dTDP-(2R,6S)-6-hydroxy-2-methyl-3-oxo-3,6-dihydro-2<i>H</i>-pyran-4-olate 3-ketoreductase (dTDP-4-dehydro-2,6-dideoxy-&alpha;-D-allose-forming)\")","dTDP-4-dehydro-2,6-dideoxy-&alpha;-D-allose","+","NAD(P)+","<--","dTDP-(2R,6S)-6-hydroxy-2-methyl-3-oxo-3,6-dihydro-2<i>H</i>-pyran-4-olate","+","NAD(P)H","+",2,"PROTON"]
["RXN-11991","1.17.1.-","(\"jadO\")","(\"NDP-hexose 2,3-dehydratase\")","an NDP-4-dehydro-2,6-dideoxy-&alpha;-D-glucose","+","NAD(P)+","+","WATER","<--","an NDP-4-dehydro-6-deoxy-&alpha;-D-glucose","+","NAD(P)H","+","PROTON"]
["RXN0-6511","1.17.1.-","(\"paaZ\")","(\"oxepin-CoA hydrolase/3-oxo-5,6-dehydrosuberyl-CoA semialdehyde dehydrogenase\")","2-oxepin-2(3H)-ylideneacetyl-CoA","+","NADP","+",2,"WATER","<=>","3-oxo-5,6-dehydrosuberyl-CoA","+","NADPH","+",2,"PROTON"]
["RXN-12405","1.17.1.-","(\"spnN\" \"oleW\")","(\"dTDP-3,4-diketo-2,6-dideoxy-D-glucose 3-ketoreductase\" \"dTDP-3,4-diketo-2,6-dideoxy-D-glucose 3-ketoreductase\")","dTDP-4-oxo-2,6-dideoxy-&alpha;-D-glucose","+","NAD(P)+","<--","dTDP-(2R,6S)-6-hydroxy-2-methyl-3-oxo-3,6-dihydro-2<i>H</i>-pyran-4-olate","+","NAD(P)H","+",2,"PROTON"]
["1.17.1.1-RXN","1.17.1.1","(\"ascC\" \"ascD\")","(\"CDP-4-dehydro-6-deoxyglucose reductase\")","CPD-1078","+","NAD(P)+","+","WATER","<--","CPD-658","+","NAD(P)H","+","PROTON"]
["RXN0-884","1.17.1.2","(\"IspH\" \"ispH\")","(\"1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate reductase\" \"1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate reductase\")","CPD-4211","+","NAD(P)+","+","WATER","<--","HYDROXY-METHYL-BUTENYL-DIP","+","NAD(P)H","+","PROTON"]
["ISPH2-RXN","1.17.1.2","(\"IspH\" \"ispH\")","(\"1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate reductase\" \"1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate reductase\")","DELTA3-ISOPENTENYL-PP","+","NAD(P)+","+","WATER","<--","HYDROXY-METHYL-BUTENYL-DIP","+","NAD(P)H","+","PROTON"]
["RXN-9725","1.17.1.3","(\"<i> LcANR1</i>\" \"<i>AtBAN</i>\" \"<i>MtBAN</i>\")","(\"anthocyanidin reductase\" \"anthocyanidin reductase\" \"anthocyanidin reductase\")","CPD-591","+","NADPH","-->","(-)-epicatechin","+","NADP","+","WATER"]
["RXN-1484","1.17.1.3","(\"LcLAR1\" \"<i>LAR</i>\")","(\"leucoanthocyanidin reductase\" \"leucoanthocyanidin reductase\")","(+)-catechin","+","NADP","+","WATER","<--","CPD-590","+","NADPH","+","PROTON"]
["RXN-9720","1.17.1.3",null,null,"CPD-10358","+","NADP","+","WATER","<--","CPD-7088","+","NADPH","+","PROTON"]
["RXN-1481","1.17.1.3",null,null,"CPD-1962","+","NADP","+","WATER","<--","LEUCOPELARGONIDIN-CMPD","+","NADPH","+","PROTON"]
["RXN0-901","1.17.1.4","(\"Xdh\" \"XDH1\" \"Xdh\" \"XDH\" \"xdhA\" \"xdhB\" \"xdhC\")","(\"xanthine dehydrogenase\" \"xanthine dehydrogenase\" \"xanthine dehydrogenase\" \"xanthine oxidase\" \"xanthine dehydrogenase\" \"xanthine dehydrogenase\" \"xanthine dehydrogenase\" \"xanthine oxidoreductase\" \"xanthine dehydrogenase\")","XANTHINE","+","NAD","+","WATER","<->","URATE","+","NADH","+","PROTON"]
["RXN-7682","1.17.1.4","(\"XDH1\" \"Xdh\" \"XDH\" \"xdhA\" \"xdhB\" \"xdhC\")","(\"xanthine dehydrogenase\" \"xanthine dehydrogenase\" \"purine hydroxylase\" \"xanthine oxidoreductase\" \"xanthine dehydrogenase\")","HYPOXANTHINE","+","NAD","+","WATER","-->","XANTHINE","+","NADH","+","PROTON"]
["RXN-7637","1.17.1.5","(\"ndhL\" \"ndhM\" \"ndhF\" \"ndhS\")","(\"nicotinate hydroxylase\")","NIACINE","+","NADP","+","WATER","-->","6-HYDROXY-NICOTINATE","+","NADPH","+","PROTON"]
["RXNMETA-12672","1.17.1.7","(\"paaZ\")","(\"oxepin-CoA hydrolase/3-oxo-5,6-dehydrosuberyl-CoA semialdehyde dehydrogenase\")","3-oxo-5,6-dehydrosuberyl-CoA semialdehyde","+","NADP","+","WATER","-->","3-oxo-5,6-dehydrosuberyl-CoA","+","NADPH","+",2,"PROTON"]
["RXN-12887","1.17.2.-",null,null,"CPD-8917","+",2,"an oxidized cytochrome <i>c</i>","+","WATER","<=>","17-hydroxylupanine","+",2,"a reduced cytochrome <i>c</i>","+",2,"PROTON"]
["NICOTINATE-DEHYDROGENASE-RXN","1.17.2.1","(\"nicB\" \"nicA\")","(\"nicotinate dehydrogenase (cytochrome)\" \"nicotinate dehydrogenase (cytochrome)\")","NIACINE","+","an oxidized cytochrome","+","WATER","-->","6-HYDROXY-NICOTINATE","+","a reduced cytochrome"]
["RETINAL-OXIDASE-RXN","1.17.3.-","(\"XDH\")","(\"xanthine dehydrogenase\")","an <i>all-trans</i> retinol-[cellular-retinol-binding-protein]","+","NAD","+","WATER","-->","<i>all-trans</i>-retinoate","+","NADH","+","PROTON"]
["PTERIDINE-OXIDASE-RXN","1.17.3.1",null,null,"2-AMINO-4-HYDROXYPTERIDINE","+","OXYGEN-MOLECULE","<=>","unknown","+","2-AMINO-47-DIHYDROXYPTERIDINE"]
["XANTHINE-OXIDASE-RXN","1.17.3.2","(\"Xdh\" \"Xdh\" \"XDH\")","(\"xanthine oxidase\" \"xanthine oxidase\" \"xanthine oxidase\" \"xanthine oxidoreductase\" \"xanthine oxidase\")","XANTHINE","+","OXYGEN-MOLECULE","+","WATER","-->","HYDROGEN-PEROXIDE","+","URATE"]
["RXN-12615","1.17.3.2","(\"XDH\")","(\"xanthine oxidase\")","an organic molecule","+","WATER","+",2,"OXYGEN-MOLECULE","<=>","an alcohol","+",2,"SUPER-OXIDE","+",2,"PROTON"]
["RXN-7585","1.17.3.3",null,"(\"6-hydroxynicotinate dehydrogenase\")","6-HYDROXY-NICOTINATE","+","WATER","+","OXYGEN-MOLECULE","-->","CPD-6962","+","HYDROGEN-PEROXIDE"]
["RXN0-1","1.17.4.-","(\"nrdE\" \"nrdF\" \"nrdA\" \"nrdB\")","(\"ribonucleoside diphosphate reductase 1\" \"ribonucleoside-diphosphate reductase 2\")","an oxidized electron acceptor","+","a deoxyribonucleoside diphosphate","+","WATER","<--","a reduced electron acceptor","+","a ribonucleoside diphosphate"]
["RXN0-747","1.17.4.-","(\"nrdF\" \"nrdE\" \"nrdE\" \"nrdF\")","(\"ribonucleoside-diphosphate reductase 2\" \"ribonucleoside-diphosphate reductase 2\")","ADP","+","a reduced NrdH glutaredoxin-like protein","-->","dADP","+","an oxidized NrdH glutaredoxin-like protein","+","WATER"]
["RIBONUCLEOSIDE-DIP-REDUCTII-RXN","1.17.4.-","(\"nrdF\" \"nrdE\" \"nrdE\" \"nrdF\")","(\"ribonucleoside-diphosphate reductase 2\" \"ribonucleoside-diphosphate reductase 2\")","DCDP","+","a reduced NrdH glutaredoxin-like protein","+","WATER","<--","CDP","+","an oxidized NrdH glutaredoxin-like protein"]
["RXN0-748","1.17.4.-","(\"nrdF\" \"nrdE\" \"nrdE\" \"nrdF\")","(\"ribonucleoside-diphosphate reductase 2\" \"ribonucleoside-diphosphate reductase 2\")","GDP","+","a reduced NrdH glutaredoxin-like protein","-->","dGDP","+","an oxidized NrdH glutaredoxin-like protein","+","WATER"]
["RXN0-722","1.17.4.-","(\"nrdF\" \"nrdE\" \"nrdE\" \"nrdF\")","(\"ribonucleoside-diphosphate reductase 2\" \"ribonucleoside-diphosphate reductase 2\")","UDP","+","a reduced NrdH glutaredoxin-like protein","-->","DUDP","+","an oxidized NrdH glutaredoxin-like protein","+","WATER"]
["RXN-11556","1.17.4.-","(\"rnr\")","(\"ribonucleotide reductase\")","CDP","+","a reduced electron acceptor","-->","DCDP","+","an oxidized electron acceptor","+","WATER"]
["ADPREDUCT-RXN","1.17.4.1","(\"nrdA\" \"nrdB\")","(\"ribonucleoside-diphosphate reductase\" \"ribonucleoside diphosphate reductase 1\")","dADP","+","an oxidized thioredoxin","+","WATER","<->","ADP","+","a reduced thioredoxin"]
["GDPREDUCT-RXN","1.17.4.1","(\"nrdA\" \"nrdB\")","(\"ribonucleoside-diphosphate reductase\" \"ribonucleoside diphosphate reductase 1\")","dGDP","+","an oxidized thioredoxin","+","WATER","<--","GDP","+","a reduced thioredoxin"]
["UDPREDUCT-RXN","1.17.4.1","(\"nrdA\" \"nrdB\")","(\"ribonucleoside-diphosphate reductase\" \"ribonucleoside diphosphate reductase 1\")","DUDP","+","an oxidized thioredoxin","+","WATER","<--","UDP","+","a reduced thioredoxin"]
["RIBONUCLEOSIDE-DIP-REDUCTI-RXN","1.17.4.1","(\"nrdE\" \"nrdF\" \"nrdA\" \"nrdB\")","(\"ribonucleoside diphosphate reductase 1\" \"ribonucleoside-diphosphate reductase\")","a deoxyribonucleoside diphosphate","+","an oxidized thioredoxin","+","WATER","<->","a ribonucleoside diphosphate","+","a reduced thioredoxin"]
["CDPREDUCT-RXN","1.17.4.1","(\"nrdJ\" \"nrdB\" \"nrdA\" \"nrdA\" \"nrdB\")","(\"ribonucleotide reductase\" \"B12-dependent ribonucleotide reductase\" \"ribonucleoside-diphosphate reductase\" \"ribonucleoside diphosphate reductase 1\")","DCDP","+","an oxidized thioredoxin","+","WATER","<--","CDP","+","a reduced thioredoxin"]
["1.17.4.2-RXN","1.17.4.2",null,null,"a deoxyribonucleoside triphosphate","+","an oxidized thioredoxin","+","WATER","<=>","a ribonucleoside triphosphate","+","a reduced thioredoxin"]
["1.17.5.1-RXN","1.17.5.1",null,null,"CPD-207","+",2,"a quinone","+","WATER","<=>",2,"a quinol","+","CPD-7242"]
["RXN-11523","1.17.5.2","(\"cdhC\" \"cdhB\" \"cdhA\")","(\"caffeine dehydrogenase\")","1-3-7-TRIMETHYLXANTHINE","+","a ubiquinone","+","WATER","-->","1,3,7-trimethylurate","+","a ubiquinol"]
["RXN0-882","1.17.7.1","(\"GcpE\" \"ispG\")","(\"1-hydroxy-2-methyl-2-(E)-butenyl 4-diphosphate synthase\" \"4-hydroxy-3-methylbut-2-en-1-yl diphosphate synthase\")","HYDROXY-METHYL-BUTENYL-DIP","+",2,"an oxidized ferredoxin","+","WATER","<--","2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE","+",2,"a reduced ferredoxin","+","PROTON"]
["RXN-7679","1.17.7.2","(\"HCAR\")","(\"7<sup>1</sup>-hydroxychlorophyll <i>a</i> reductase\" \"hydroxy-chlorophyll(ide) <i>a</i> reductase\")","7<sup>1</sup>-hydroxychlorophyll <i>a</i>","+",2,"a reduced ferredoxin","+",2,"PROTON","-->","CHLOROPHYLL-A","+",2,"an oxidized ferredoxin","+","WATER"]
["RXN-9798","1.17.99.-","(\"Acox2\")","(\"peroxisomal acyl-coenzyme A oxidase 2\")","CPD-10505","+","an oxidized electron acceptor","-->","CPD-7243","+","a reduced electron acceptor"]
["RXN-9831","1.17.99.-","(\"pchC\" \"pchF\")","(\"p-ethylphenol methylhydroxylase\")","CPD-10596","+","an oxidized electron acceptor","+","WATER","-->","CPD-10597","+","a reduced electron acceptor"]
["RXN-11353","1.17.99.-",null,"(\"nicotinate dehydrogenase\")","NIACINE","+","an oxidized electron acceptor","+","WATER","-->","6-HYDROXY-NICOTINATE","+","a reduced electron acceptor"]
["PHENACEOX-RXN","1.17.99.-",null,"(\"phenylacetyl-CoA:acceptor oxidoreductase\")","CPD-207","+","an oxidized electron acceptor","+",2,"WATER","-->","PHENYLGLYOXYLATE","+","a reduced electron acceptor","+","CO-A","+",3,"PROTON"]
["1.17.99.1-RXN","1.17.99.1",null,"(\"4-cresol dehydrogenase\")","4-methylphenol","+","an oxidized electron acceptor","+","WATER","-->","4-HYDROXYBENZALDEHYDE","+","a reduced electron acceptor","+",2,"PROTON"]
["RXN-1301","1.17.99.2","(\"ebdA\" \"ebdB\" \"ebdC\" \"ebdA\" \"ebdB\" \"ebdC\")","(\"ethylbenzene dehydrogenase\" \"ethylbenzene dehydrogenase\")","ETHYLBENZENE","+","an oxidized electron acceptor","+","WATER","-->","(<i>S</i>)-1-phenylethanol","+","a reduced electron acceptor"]
["1.17.99.3-RXN","1.17.99.3",null,null,"CPD-71","+","an oxidized electron acceptor","+","WATER","<=>","CPD-7275","+","a reduced electron acceptor"]
["RXN-8646","1.17.99.4",null,"(\"uracil/thymine oxidase\")","THYMINE","+","an oxidized electron acceptor","+","WATER","-->","5-METHYL-BARBITURATE","+","a reduced electron acceptor","+","PROTON"]
["URACIL-DEHYDROGENASE-RXN","1.17.99.4",null,"(\"uracil/thymine oxidase\")","URACIL","+","an oxidized electron acceptor","+","WATER","-->","BARBITURATE","+","a reduced electron acceptor","+",2,"PROTON"]
["RXN-8659","1.17.99.5",null,null,"CPD-7235","+","FAD","+","WATER","<=>","CHENODEOXYCHOLATE","+","FADH2"]
["RXN-8658","1.17.99.5",null,null,"DEOXYCHOLATE","+","FAD","+","WATER","<=>","CHOLATE","+","FADH2"]
["RUBREDOXIN--NAD%2b-REDUCTASE-RXN","1.18.1.1","(\"nror\" \"alkT\")","(\"rubredoxin-NAD(+) reductase\" \"rubredoxin NAD+ reductase\" \"rubredoxin--NAD(P)+ reductase\")","NAD","+",2,"a reduced rubredoxin","+","PROTON","<->","NADH","+",2,"an oxidized rubredoxin"]
["1.18.1.2-RXN","1.18.1.2","(\"fpr\" \"petH\" \"Fdxr\" \"FDXR\")","(\"mitochondrial NADPH:adrenodoxin oxidoreductase\" \"NADPH-ferredoxin reductase\" \"ferredoxin-NADP oxidoreductase\" \"ferredoxin-NADP+ reductase\" \"NADPH-ferredoxin oxidoreductase\")",2,"a reduced ferredoxin","+","NADP","+","PROTON","-->",2,"an oxidized ferredoxin","+","NADPH"]
["FLAVONADPREDUCT-RXN","1.18.1.2","(\"petH\" \"fpr\")","(\"flavodoxin NADP+ reductase\" \"ferredoxin-NADP oxidoreductase\" \"NADPH-ferredoxin oxidoreductase\")","a reduced flavodoxin","+","NADP","<->","an oxidized flavodoxin","+","NADPH","+","PROTON"]
["RXN-12365","1.18.1.3",null,"(\"NADH-ferredoxin oxidoreductase\")","a reduced 2[4Fe-4s] ferredoxin","+","NAD","+","PROTON","<->","an oxidized 2[4Fe-4s] ferredoxin","+","NADH"]
["FERREDOXIN--NAD%2b-REDUCTASE-RXN","1.18.1.3",null,null,2,"a reduced [2Fe-2S] ferredoxin","+","NAD","+","PROTON","<=>",2,"an oxidized [2Fe-2S] ferredoxin","+","NADH"]
["RUBREDOXIN--NADP%2b-REDUCTASE-RXN","1.18.1.4",null,"(\"rubredoxin--NAD(P)+ reductase\")",2,"a reduced rubredoxin","+","NAD(P)+","+","PROTON","<=>",2,"an oxidized rubredoxin","+","NAD(P)H"]
["NITROGENASE-RXN","1.18.6.1","(\"nifK\" \"nifD\" \"nifH1\" \"nifK\" \"nifD\" \"nifH\" \"nifH\" \"nifD\" \"nifK\" \"vnfG\" \"vnfK\" \"vnfD\" \"anfG\" \"anfK\" \"anfD\" \"anfH\")","(\"Fe-only nitrogenase\" \"V-dependent nitrogenase complex\" \"Mo-dependent nitrogenase complex\" \"nitrogenase complex\" \"nitrogenase complex\")",8,"reduced ferredoxins","+","NITROGEN-MOLECULE","+",16,"ATP","+",16,"WATER","+",8,"PROTON","<->",8,"oxidized ferredoxins","+",2,"AMMONIA","+",16,"ADP","+",16,"Pi","+","HYDROGEN-MOLECULE"]
["NITROGENASE-FLAVODOXIN-RXN","1.19.6.1",null,null,6,"a reduced flavodoxin","+","NITROGEN-MOLECULE","+","n ","ATP","+",6,"PROTON","<=>",6,"an oxidized flavodoxin","+",2,"AMMONIA","+","n ","ADP","+","n ","Pi"]
["PHENGLYOXRED-RXN","1.2.-.-",null,"(\"phenylglyoxylate:acceptor oxidoreductase\")","PHENYLGLYOXYLATE","+","an oxidized electron acceptor","+","CO-A","+","PROTON","<->","BENZOYLCOA","+","CARBON-DIOXIDE","+","a reduced electron acceptor"]
["RXN-12733","1.2.-.-",null,null,"3-dimethylselenopropionaldehyde","-->","dimethylselenoniopropionate"]
["RXN-12568","1.2.1.-","(\"adhE2\")","(\"aldehyde/alcohol dehydrogenase\")","HEXANAL","+","NAD(P)+","+","CO-A","<--","HEXANOYL-COA","+","NAD(P)H","+","PROTON"]
["RXN-12332","1.2.1.-","(\"ALDH10A9\")","(\"betaine aldehyde / aminoaldehyde dehydrogenase\" \"3-aminopropionaldehyde dehydrogenase\" \"aminopropionaldehyde dehydrogenase\" \"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\" \"magnesium-activated aldehyde dehydrogenase, cytosolic\")","CPD-6082","+","NAD","+","WATER","<=>","B-ALANINE","+","NADH","+",2,"PROTON"]
["RXN-6903","1.2.1.-","(\"AtGHBDH\")","(\"&gamma;-hydroxybutyrate dehydrogenase\")","SUCC-S-ALD","+","NAD(P)H","+","PROTON","-->","4-HYDROXY-BUTYRATE","+","NAD(P)+"]
["RXN-8237","1.2.1.-","(\"BADH\")","(\"bixin aldehyde dehydrogenase\")","CPD-7968","+","NAD","+","OXYGEN-MOLECULE","-->","CPD-7971","+","NADH","+","PROTON"]
["RXNQT-4192","1.2.1.-","(\"CER4\")","(\"alcohol-forming fatty acyl-CoA reductase\")","a very long chain fatty acyl-CoA","+","NADPH","+","PROTON","-->","a very long chain alcohol","+","NADP","+","CO-A","+",2,"PROTON"]
["RXN-12849","1.2.1.-","(\"cyp125\" \"cyp125\")","(\"cholest-4-en-3-one 26-monooxygenase\" \"cholest-4-en-3-one 26-monooxygenase\")","3-oxocholest-4-en-26-al","+","NAD","+","WATER","-->","3-oxocholest-4-en-26-oate","+","NADH","+",2,"PROTON"]
["RXN-12736","1.2.1.-","(\"hsaG\" \"tesF\" \"hsaG\")","(\"propanal dehydrogenase\" \"propanal dehydrogenase\" \"propanal dehydrogenase\")","CPD-665","+","NAD","+","CO-A","-->","PROPIONYL-COA","+","NADH","+","PROTON"]
["RXN-12166","1.2.1.-","(\"LADH\")","(\"NAD(P)+ L-lactaldehyde dehydrogenase\" \"aldehyde dehydrogenase\" \"mitochondrial aldehyde dehydrogenase\" \"aldehyde dehydrogenase, mitochondrial\" \"potassium-activated aldehyde dehydrogenase, mitochondrial\" \"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\")","LACTALD","+","NAD","+","WATER","-->","L-LACTATE","+","NADH","+",2,"PROTON"]
["RXN-12165","1.2.1.-","(\"LADH\")","(\"NAD(P)+ L-lactaldehyde dehydrogenase\" \"NADP-dependent dehydrogenase\")","LACTALD","+","NADP","+","WATER","-->","L-LACTATE","+","NADPH","+",2,"PROTON"]
["PYRUVDEH-RXN","1.2.1.-","(\"pdhB\" \"pdhA\" \"pdhC\" \"pdhD\" \"PDHA1\" \"PDHB\" \"DLAT\" \"PDHX\" \"DLD\" \"aceE\" \"aceF\" \"lpd\")","(\"pyruvate dehydrogenase\" \"pyruvate dehydrogenase complex\" \"pyruvate dehydrogenase complex\" \"pyruvate dehydrogenase complex\" \"pyruvate dehydrogenase complex\")","PYRUVATE","+","NAD","+","CO-A","<->","ACETYL-COA","+","CARBON-DIOXIDE","+","NADH"]
["RXN-12513","1.2.1.-","(\"phnY\")","(\"phosphonoacetaldehyde dehydrogenase\")","CPD-551","+","NAD","+","WATER","-->","CPD-764","+","NADH","+",2,"PROTON"]
["RXN0-3922","1.2.1.-","(\"puuC\")","(\"&gamma;-glutamyl-&gamma;-aminobutyraldehyde dehydrogenase\")","4-(&gamma;-glutamylamino)butanal","+","NAD(P)+","+","WATER","-->","4-(L-&gamma;-glutamylamino)butanoate","+","NAD(P)H","+",2,"PROTON"]
["RXN0-5455","1.2.1.-","(\"puuC\")","(\"&gamma;-glutamyl-&gamma;-aminobutyraldehyde dehydrogenase\")","HYDROXYPROPANAL","+","NAD","+","WATER","-->","3-HYDROXY-PROPIONATE","+","NADH","+",2,"PROTON"]
["CYDTER-RXN","1.2.1.-","(\"tsaD\")","(\"4-carboxybenzaldehyde dehydrogenase / 4-sulfobenzaldehyde dehydrogenase\")","4-CARBOXYBENZALDEHYDE","+","NAD","+","WATER","<->","TEREPHTHALATE","+","NADH","+",2,"PROTON"]
["RXN-11998","1.2.1.-","(\"YLO-1\")","(\"apo-4'-lycopenal dehydrogenase\")","4'-<i>apo</i>-&beta;,&psi;-caroten-4'-al","+","NAD","+","WATER","-->","neurosporaxanthin","+","NADH","+",2,"PROTON"]
["RXN-8055","1.2.1.-",null,"(\"artemisinic aldehyde dehydrogenase\")","CPD-7558","+","NADP","+","WATER","-->","CPD-7559","+","NADPH","+",2,"PROTON"]
["ALDXANAU-RXN","1.2.1.-",null,"(\"chloroacetaldehyde dehydrogenase\")","CHLOROACETALDEHYDE","+","NAD","+","WATER","<->","CHLOROACETIC-ACID","+","NADH","+",2,"PROTON"]
["RXN-2122","1.2.1.-",null,null,"18-OXOOLEATE","+","NADP","+","WATER","-->","OCTADEC-9-ENE-118-DIOIC-ACID","+","NADPH","+",2,"PROTON"]
["RXN-12157","1.2.1.-",null,null,"22-oxo-docosanoate","+","NADP","+","WATER","-->","docosanedioate","+","NADPH","+",2,"PROTON"]
["RXN-12786","1.2.1.-",null,null,"3-oxo-24-ethyl-26-al-cholest-4-ene","+","NAD","+","WATER","-->","3-oxo-24-ethyl-cholest-4-en-26-oate","+","NADH","+",2,"PROTON"]
["RXN-9803","1.2.1.-",null,null,"CPD-10512","+","NADP","+","WATER","-->","CPD-10511","+","NADPH","+",2,"PROTON"]
["ACETALD-DEHYDROG-RXN","1.2.1.10","(\"adhE\" \"cmtH\" \"todI\" \"dmpF\" \"adhE\")","(\"alcohol dehydrogenase / acetaldehyde dehydrogenase\" \"aldehyde dehydrogenase\" \"acetaldehyde dehydrogenase  (acylating)\" \"acylating aldehyde dehydrogenase\" \"acetaldehyde dehydrogenase\" \"alcohol/aldehyde dehydrogenase\")","ACETALD","+","NAD","+","CO-A","<->","ACETYL-COA","+","NADH","+","PROTON"]
["ASPARTATE-SEMIALDEHYDE-DEHYDROGENASE-RXN","1.2.1.11","(\"asd\" \"AT1G14810\" \"asd\" \"asd\")","(\"aspartate semialdehyde dehydrogenase\" \"aspartate-&beta;-semialdehyde dehydrogenase\" \"aspartate semialdehyde dehydrogenase\" \"aspartate semialdehyde dehydrogenase\" \"aspartate-semialdehyde dehydrogenase\")","NADP","+","Pi","+","L-ASPARTATE-SEMIALDEHYDE","<->","NADPH","+","L-BETA-ASPARTYL-P","+","PROTON"]
["GAPOXNPHOSPHN-RXN","1.2.1.12","(\"gap\" \"gapA\" \"GapCp1\" \"GAPC\" \"GapA-1\" \"gap\" \"gapC\" \"GPD\" \"gap\" \"GAPDH\" \"gapA\")","(\"glyceraldehyde 3-phosphate dehydrogenase-A complex\" \"glyceraldehyde-3-phosphate dehydrogenase\" \"glyceraldehyde-3-phosphate dehydrogenase\" \"glyceraldehyde-3-phosphate dehydrogenase\" \"NAD+-dependent glyceraldehyde-3-phosphate dehydrogenase\" \"glyceraldehyde-3-phosphate dehydrogenase\" \"chloroplastic glyceraldehyde 3-phosphate dehydrogenase\" \"glyceraldehyde 3-phosphate dehydrogenase\" \"glyceraldehyde 3-phosphate dehydrogenase\" \"NAD-dependent glyceraldehyde-3-phosphate dehydrogenase\" \"NAD-dependent glyceraldehyde-3-phosphate dehydrogenase\" \"glyceraldehyde-3-phosphate dehydrogenase\" \"glyceraldehyde-3-phosphate dehydrogenase\" \"glyceraldehyde 3-phosphate dehydrogenase 2\")","GAP","+","Pi","+","NAD","<->","1,3-bisphospho-D-glycerate","+","NADH","+","PROTON"]
["1.2.1.13-RXN","1.2.1.13","(\"GapA-1\")","(\"chloroplastic glyceraldehyde 3-phosphate dehydrogenase\" \"glyceraldehyde 3-phosphate dehydrogenase 2\")","GAP","+","Pi","+","NADP","<--","1,3-bisphospho-D-glycerate","+","NADPH","+","PROTON"]
["MALONATE-SEMIALDEHYDE-DEHYDROGENASE-RXN","1.2.1.15",null,null,"NAD(P)+","+","MALONATE-S-ALD","+","WATER","<=>","MALONATE","+","NAD(P)H","+",2,"PROTON"]
["RXN0-5293","1.2.1.16","(\"gabD1\" \"UGA2\" \"gabD\")","(\"NAD(P)-dependent succinate-semialdehyde dehydrogenase\" \"NAD(P)-dependent succinate semialdehyde dehydrogenase\" \"NAD(P)+-dependent succinate semialdehyde dehydrogenase\")","SUCC-S-ALD","+","NAD(P)+","+","WATER","-->","NAD(P)H","+","SUC","+",2,"PROTON"]
["GLYOXYLATE-DEHYDROGENASE-ACYLATING-RXN","1.2.1.17",null,"(\"glyoxylate dehydrogenase (acylating)\")","GLYOX","+","NADP","+","CO-A","<->","OXALYL-COA","+","NADPH","+","PROTON"]
["RXN-9958","1.2.1.18","(\"dddC\")","(\"malonate-semialdehyde dehydrogenase (acetylating)\")","MALONATE-S-ALD","+","NAD(P)+","+","CO-A","-->","ACETYL-COA","+","CARBON-DIOXIDE","+","NAD(P)H"]
["1.2.1.18-RXN","1.2.1.18",null,"(\"malonate-semialdehyde dehydrogenase (acetylating)\")","MALONATE-S-ALD","+","NADP","+","CO-A","<=>","ACETYL-COA","+","CARBON-DIOXIDE","+","NADPH"]
["RXN-2902","1.2.1.18",null,"(\"malonate-semialdehyde dehydrogenase\" \"malonate semialdehyde dehydrogenase\" \"malonate semialdehyde dehydrogenase\" \"malonate-semialdehyde dehydrogenase (acetylating)\")","MALONATE-S-ALD","+","NAD","+","CO-A","-->","ACETYL-COA","+","CARBON-DIOXIDE","+","NADH"]
["AMINOBUTDEHYDROG-RXN","1.2.1.19","(\"kauB\" \"ALDH10A9\" \"ydcW\")","(\"&gamma;-aminobutyraldehyde dehydrogenase\" \"betaine aldehyde / aminoaldehyde dehydrogenase\" \"guanidinobutyraldehyde dehydrogenase / aminobutyraldehyde dehydrogenase\" \"4-guanidinobutyraldehyde dehydrogenase / 4-aminobutyraldehyde dehydrogenase\")","4-AMINO-BUTYRALDEHYDE","+","NAD","+","WATER","-->","4-AMINO-BUTYRATE","+","NADH","+",2,"PROTON"]
["1.5.1.35-RXN","1.2.1.19",null,null,"CPD-6124","+","NAD","+",2,"WATER","<=>","4-AMINO-BUTYRATE","+","NADH","+",2,"PROTON"]
["1.2.1.2-RXN","1.2.1.2","(\"fdh\" \"fdh1A\" \"fdh1B\")","(\"NAD-dependent formate dehydrogenase\" \"NAD-dependent formate dehydrogenase\" \"NAD-dependent formate dehydrogenase\" \"NAD-dependent formate dehydrogenase\" \"NAD-dependent formate dehydrogenase\" \"NAD-dependent formate dehydrogenase\")","FORMATE","+","NAD","<->","CARBON-DIOXIDE","+","NADH"]
["RXN-8182","1.2.1.20","(\"davD\" \"PA0265\")","(\"glutarate semialdehyde dehydrogenase\" \"glutarate semialdehyde dehydrogenase\")","CPD-280","+","NADP","+","WATER","-->","GLUTARATE","+","NADPH","+",2,"PROTON"]
["GLUTARATE-SEMIALDEHYDE-DEHYDROGENASE-RXN","1.2.1.20",null,null,"NAD","+","CPD-280","+","WATER","-->","NADH","+","GLUTARATE","+",2,"PROTON"]
["GLYCOLALD-DEHYDROG-RXN","1.2.1.21","(\"aldA\")","(\"aldehyde dehydrogenase A, NAD-linked\")","GLYCOLALDEHYDE","+","NAD","+","WATER","-->","GLYCOLLATE","+","NADH","+",2,"PROTON"]
["LACTALDDEHYDROG-RXN","1.2.1.22","(\"MJ1411\" \"ladh\" \"aldA\")","(\"aldehyde dehydrogenase A, NAD-linked\" \"NAD+-dependent L-lactaldehyde dehydrogenase\" \"L-lactaldehyde dehydrogenase\" \"lactaldehyde dehydrogenase\" \"aldehyde dehydrogenase\" \"mitochondrial aldehyde dehydrogenase\" \"aldehyde dehydrogenase, mitochondrial\" \"potassium-activated aldehyde dehydrogenase, mitochondrial\" \"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\")","LACTALD","+","NAD","+","WATER","-->","L-LACTATE","+","NADH","+",2,"PROTON"]
["METHYL-GLYOXAL-DEHYDROG-RXN","1.2.1.23",null,"(\"methylglyoxal oxidase\" \"methylglyoxal oxidase\" \"aldehyde dehydrogenase\" \"mitochondrial aldehyde dehydrogenase\" \"aldehyde dehydrogenase, mitochondrial\" \"potassium-activated aldehyde dehydrogenase, mitochondrial\" \"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\")","METHYL-GLYOXAL","+","NAD","+","WATER","-->","PYRUVATE","+","NADH","+",2,"PROTON"]
["2-OXOALDEHYDE-DEHYDROGENASE-NAD%2b-RXN","1.2.1.23",null,null,"2-OXOALDEHYDE","+","NAD","+","WATER","<=>","a 2-oxo carboxylate","+","NADH","+","PROTON"]
["SUCCINATE-SEMIALDEHYDE-DEHYDROGENASE-RXN","1.2.1.24","(\"SSADH1\" \"ALDH5A1\" \"SSR1\" \"sad\")","(\"NAD+-dependent succinate semialdehyde dehydrogenase\" \"NAD-dependent succinate semialdehyde dehydrogenase\" \"NAD-dependent succinate semialdehyde dehydrogenase\" \"NAD-dependent succinate semialdehyde dehydrogenase\" \"NAD-dependent succinate semialdehyde dehydrogenase\" \"NAD(P)+-dependent succinate semialdehyde dehydrogenase\" \"NAD(P)-dependent succinate semialdehyde dehydrogenase\" \"NAD(P)-dependent succinate-semialdehyde dehydrogenase\")","SUCC-S-ALD","+","NAD","+","WATER","-->","SUC","+","NADH","+",2,"PROTON"]
["1.2.1.25-RXN","1.2.1.25","(\"bfmBAB\" \"bfmBAA\" \"bfmBB\" \"pdhD\" \"BCKDHB\" \"BCKDHA\" \"DBT\" \"DLD\")","(\"branched-chain &alpha;-keto acid dehydrogenase complex\" \"branched-chain &alpha;-keto acid dehydrogenase complex\")","2-KETO-ISOVALERATE","+","NAD","+","CO-A","-->","ISOBUTYRYL-COA","+","CARBON-DIOXIDE","+","NADH"]
["RXN-8775","1.2.1.26","(\"araE\")","(\"&alpha;-ketoglutaric semialdehyde dehydrogenase\")","CPD-654","+","NAD(P)+","+","WATER","-->","2-KETOGLUTARATE","+","NAD(P)H","+",2,"PROTON"]
["25-DIOXOVALERATE-DEHYDROGENASE-RXN","1.2.1.26","(\"dopDH\" \"ACIAD0131\" \"HVO_B0039\")","(\"&alpha;-ketoglutarate semialdehyde dehydrogenase\" \"&alpha;-ketoglutarate semialdehyde dehydrogenase\" \"&alpha;-ketoglutarate semialdehyde dehydrogenase (D-glucarate-induced isozyme)\" \"&alpha;-ketoglutarate semialdehyde dehydrogenase\" \"&alpha;-ketoglutaric semialdehyde dehydrogenase (4-hydroxy-L-proline-induced isozyme)\" \"&alpha;-ketoglutaric semialdehyde dehydrogenase\")","CPD-654","+","NADP","+","WATER","-->","2-KETOGLUTARATE","+","NADPH","+",2,"PROTON"]
["RXN-11213","1.2.1.27","(\"dntE\" \"mmsA\")","(\"methylmalonate-semialdehyde dehydrogenase\" \"methylmalonate-semialdehyde dehydrogenase\")","CH3-MALONATE-S-ALD","+","NAD","+","CO-A","+","WATER","-->","PROPIONYL-COA","+","HCO3","+","NADH","+","PROTON"]
["RXN-11212","1.2.1.27",null,null,"CH3-MALONATE-S-ALD","+","NAD","+","CO-A","+","WATER","<=>","PROPIONYL-COA","+","HCO3","+","NADH","+","PROTON"]
["1.2.1.27-RXN","1.2.1.27",null,null,"methylmalonate semialdehyde","+","NAD","+","CO-A","+","WATER","-->","PROPIONYL-COA","+","HCO3","+","NADH","+","PROTON"]
["BENZALDEHYDE-DEHYDROGENASE-NAD%2b-RXN","1.2.1.28","(\"xylC\" \"ntnC\" \"BALDH\" \"AAO4\")","(\"benzaldehyde dehydrogenase / benzaldehyde oxidase\" \"benzaldehyde dehydrogenase\" \"benzaldehyde dehydrogenase [multifunctional]\" \"benzaldehyde dehydrogenase\" \"NAD+-benzaldehyde dehydrogenase\")","BENZALDEHYDE","+","NAD","+","WATER","<->","BENZOATE","+","NADH","+",2,"PROTON"]
["RXN-9910","1.2.1.28","(\"xylC\")","(\"benzaldehyde dehydrogenase\")","CPD-10660","+","NAD","+","WATER","-->","CPD-3486","+","NADH","+",2,"PROTON"]
["RXN-663","1.2.1.29","(\"cymC\")","(\"cumic aldehyde dehydrogenase\")","CPD-1003","+","NAD","+","WATER","<->","CPD-1004","+","NADH","+",2,"PROTON"]
["R363-RXN","1.2.1.29","(\"ntnC\")","(\"benzaldehyde dehydrogenase [multifunctional]\")","CPD-703","+","NAD","+","WATER","-->","CPD-704","+","NADH","+",2,"PROTON"]
["ARYL-ALDEHYDE-DEHYDROGENASE-RXN","1.2.1.29",null,null,"an aryl aldehyde","+","NAD","+","WATER","<=>","an aromatic carboxylate","+","NADH","+","PROTON"]
["RXN-6382","1.2.1.3","(\"ALD2\" \"ALD3\" \"ALD6\")","(\"magnesium-activated aldehyde dehydrogenase, cytosolic\" \"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\" \"aminopropionaldehyde dehydrogenase\" \"3-aminopropionaldehyde dehydrogenase\")","CPD-6082","+","NAD(P)+","+","WATER","-->","B-ALANINE","+","NAD(P)H","+",2,"PROTON"]
["RXN66-3","1.2.1.3","(\"ALDH2\" \"BALDH\")","(\"benzaldehyde dehydrogenase\" \"aldehyde dehydrogenase\" \"mitochondrial aldehyde dehydrogenase\" \"aldehyde dehydrogenase, mitochondrial\" \"potassium-activated aldehyde dehydrogenase, mitochondrial\" \"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\")","ACETALD","+","NAD","+","WATER","-->","ACET","+","NADH","+",2,"PROTON"]
["RXN-10780","1.2.1.3","(\"ALDH2\")","(\"mitochondrial aldehyde dehydrogenase\")","5-HYDROXYINDOLE_ACETALDEHYDE","+","NAD","+","WATER","-->","5-HYDROXYINDOLE_ACETATE","+","NADH","+",2,"PROTON"]
["RXN-37","1.2.1.3","(\"ALDH2\")","(\"mitochondrial aldehyde dehydrogenase\")","CPD-30","+","NAD","+","WATER","-->","4-acetamidobutanoate","+","NADH","+",2,"PROTON"]
["RXN-10912","1.2.1.3","(\"ALDH2\")","(\"mitochondrial aldehyde dehydrogenase\")","DIHYDROXYPHENYLGLYCOLALDEHYDE","+","NAD","+","WATER","-->","CPD-11879","+","NADH","+","PROTON"]
["ALDHDEHYDROG-RXN","1.2.1.3","(\"alkH\" \"ALDH2\" \"ALD5\" \"ALD4\" \"ALD2\" \"ALD3\")","(\"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\" \"potassium-activated aldehyde dehydrogenase, mitochondrial\" \"aldehyde dehydrogenase, mitochondrial\" \"mitochondrial aldehyde dehydrogenase\" \"aldehyde dehydrogenase\")","an aldehyde","+","NAD","+","WATER","<=>","a carboxylate","+","NADH","+",2,"PROTON"]
["R222-RXN","1.2.1.3","(\"alkH\")","(\"aldehyde dehydrogenase\" \"mitochondrial aldehyde dehydrogenase\" \"aldehyde dehydrogenase, mitochondrial\" \"potassium-activated aldehyde dehydrogenase, mitochondrial\" \"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\")","octanal","+","NAD","+","WATER","-->","CPD-195","+","NADH","+",2,"PROTON"]
["RXN-3443","1.2.1.3","(\"gapN\")","(\"NAD+-dependent glyceraldehyde-3-phosphate dehydrogenase\")","GAP","+","NAD","+","WATER","-->","G3P","+","NADH","+",2,"PROTON"]
["RXN-9758","1.2.1.3",null,"(\"dimethylsulfoniopropionate dehydrogenase\")","CPD-10472","+","NAD","+","WATER","-->","SS-DIMETHYL-BETA-PROPIOTHETIN","+","NADH","+",2,"PROTON"]
["RXN-11619","1.2.1.3",null,"(\"farnesal dehydrogenase\" \"aldehyde dehydrogenase\" \"mitochondrial aldehyde dehydrogenase\" \"aldehyde dehydrogenase, mitochondrial\" \"potassium-activated aldehyde dehydrogenase, mitochondrial\" \"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\")","(2<i>E</i>,6<i>E</i>)-farnesal","+","NAD","+","WATER","-->","(2-<i>trans</i>-6-<i>trans</i>)-farnesoate","+","NADH","+",2,"PROTON"]
["RXN-4142","1.2.1.3",null,"(\"fatty aldehyde dehydrogenase [multifunctional]\")","a fatty aldehyde","+","NAD","+","WATER","-->","a fatty acid","+","NADH","+","PROTON"]
["RXN6666-5","1.2.1.3",null,null,"34-DIHYDROXYPHENYLACETALDEHYDE","+","NAD","+","WATER","-->","CPD-782","+","NADH","+",2,"PROTON"]
["RXN-10917","1.2.1.3",null,null,"CPD-11876","+","NAD","+","WATER","-->","VANILLYL_MANDELATE","+","NADH","+",2,"PROTON"]
["RXN-12331","1.2.1.3",null,null,"CPD-6082","+","NAD(P)+","+","WATER","<=>","B-ALANINE","+","NAD(P)H","+",2,"PROTON"]
["GLYCERALDEHYDE-DEHYDRO-RXN","1.2.1.3",null,null,"GLYCERALD","+","NAD","+","WATER","-->","D-glycerate","+","NADH","+",2,"PROTON"]
["RXN-10089","1.2.1.3",null,null,"IMIDAZOLE_ACETALDEHYDE","+","NAD","+","WATER","-->","4-IMIDAZOLEACETATE","+","NADH","+",2,"PROTON"]
["RXN-10715","1.2.1.3",null,null,"INDOLE_ACETALDEHYDE","+","NAD","+","WATER","-->","INDOLE_ACETATE_AUXIN","+","NADH","+",2,"PROTON"]
["ARYL-ALDEHYDE-DEHYDROGENASE-NADP%2b-RXN","1.2.1.30",null,null,"AMP","+","PPI","+","NADP","+","an aryl aldehyde","<=>","ATP","+","NADPH","+","an aromatic carboxylate"]
["RXN-8162","1.2.1.31","(\"amaA\" \"pcd\" \"pcd\")","(\"&Delta;<sup>1</sup>-piperideine-6-carboxylate dehydrogenase\" \"&Delta;<sup>1</sup>-piperideine-6-carboxylate dehydrogenase\" \"L-&alpha;-aminoadipate &delta;-semialdehyde:NAD oxidoreductase\" \"&alpha; aminoadipate reductase\")","(<i>S</i>)-2,3,4,5-tetrahydropiperidine-2-carboxylate","+","NAD","+",2,"WATER","-->","CPD-468","+","NADH","+","PROTON"]
["RXN-10855","1.2.1.31","(\"LYS2\")","(\"&alpha; aminoadipate reductase\")","(<i>S</i>)-2,3,4,5-tetrahydropiperidine-2-carboxylate","+","NAD(P)+","+",2,"WATER","<--","CPD-468","+","NAD(P)H","+","PROTON"]
["RXN-8173","1.2.1.31",null,null,"(<i>S</i>)-2,3,4,5-tetrahydropiperidine-2-carboxylate","+","WATER","+","PROTON","-->","(<i>S</i>)-2-amino-6-oxohexanoate"]
["ALLYSINE-DEHYDROG-RXN","1.2.1.31",null,null,"(<i>S</i>)-2-amino-6-oxohexanoate","+","NAD","+","WATER","<=>","CPD-468","+","NADH","+",2,"PROTON"]
["1.2.1.31-RXN","1.2.1.31",null,null,"(<i>S</i>)-2-amino-6-oxohexanoate","+","NAD(P)+","+","WATER","<=>","CPD-468","+","NAD(P)H","+",2,"PROTON"]
["1.2.1.32-RXN","1.2.1.32","(\"amnC\" \"nbaE\" \"amnC\" \"cnbD\")","(\"2-aminomuconate-semialdehyde dehydrogenase\" \"2-aminomuconate semialdehyde dehydrogenase\" \"2-aminomuconic 6-semialdehyde dehydrogenase\" \"2-aminomuconate semialdehyde dehydrogenase\" \"2-aminomuconate 6-semialdehyde dehydrogenase\" \"2-aminomucoate semialdehyde dehydrogenase\")","2-AMINOMUCONATE_SEMIALDEHYDE","+","NAD","+","WATER","-->","2-AMINO-MUCONATE","+","NADH","+",2,"PROTON"]
["R-DEHYDROPANTOATE-DEHYDROGENASE-RXN","1.2.1.33",null,null,"NAD","+","CPD-376","+","WATER","<=>","NADH","+","CPD-1088","+",2,"PROTON"]
["RETINAL-DEHYDROGENASE-RXN","1.2.1.36","(\"ALDH1A1\" \"ALDH1A2\" \"ALDH1A3\")","(\"retinal dehydrogenase 3\" \"retinal dehydrogenase 2\" \"retinal dehydrogenase 1\")","<i>all-trans</i>-retinal","+","NAD","+","WATER","<=>","<i>all-trans</i>-retinoate","+","NADH","+",2,"PROTON"]
["RXN-12585","1.2.1.36","(\"ALDH1A2\" \"ALDH1A1\" \"ALDH1A3\")","(\"retinal dehydrogenase 3\" \"retinal dehydrogenase 1\" \"retinal dehydrogenase 2\")","an <i>all-trans</i> retinal-[cellular-retinol-binding-protein]","+","NAD","+","WATER","-->","<i>all-trans</i>-retinoate","+","NADH","+","a cellular-retinol-binding protein","+","PROTON"]
["N-ACETYLGLUTPREDUCT-RXN","1.2.1.38","(\"argC\" \"ARG5,6\" \"argC\")","(\"N-acetylglutamylphosphate reductase\" \"acetylglutamate kinase / <i>N</i>-acetyl-&gamma;-glutamyl-phosphate reductase\" \"<i>N</i>-acetylglutamylphosphate reductase\")","CPD-469","+","NADP","+","Pi","<->","N-ACETYL-GLUTAMYL-P","+","NADPH","+","PROTON"]
["PHENDEHYD-RXN","1.2.1.39","(\"BALDH\" \"ALDH2\" \"peaE\" \"styD\" \"feaB\")","(\"phenylacetaldehyde dehydrogenase\" \"phenylacetaldehyde dehydrogenase\" \"NAD-dependent phenylacetaldehyde dehydrogenase\" \"mitochondrial aldehyde dehydrogenase\" \"benzaldehyde dehydrogenase\" \"phenylacetaldehyde dehydrogenase\")","PHENYLACETALDEHYDE","+","NAD","+","WATER","<->","PHENYLACETATE","+","NADH","+",2,"PROTON"]
["RXN0-3962","1.2.1.4","(\"ALD6\" \"aldB\")","(\"acetaldehyde dehydrogenase\" \"magnesium-activated aldehyde dehydrogenase, cytosolic\" \"NADP-dependent dehydrogenase\")","ACETALD","+","NADP","+","WATER","-->","ACET","+","NADPH","+",2,"PROTON"]
["ALDEHYDE-DEHYDROGENASE-NADP%2b-RXN","1.2.1.4","(\"ALD6\" \"yqhD\")","(\"NADP-dependent dehydrogenase\" \"magnesium-activated aldehyde dehydrogenase, cytosolic\")","an aldehyde","+","NADP","+","WATER","<=>","a carboxylate","+","NADPH","+",2,"PROTON"]
["1.2.1.40-RXN","1.2.1.40","(\"Cyp27a1\" \"Fdxr\")","(\"sterol 27-hydroxylase\")","3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX","+","NAD","+","WATER","-->","CPD-1836","+","NADH","+",2,"PROTON"]
["RXN-9844","1.2.1.40","(\"Cyp27a1\" \"Fdxr\")","(\"sterol 27-hydroxylase\")","CPD-10587","+","NAD","+","WATER","-->","CPD-1834","+","NADH","+",2,"PROTON"]
["GLUTSEMIALDEHYDROG-RXN","1.2.1.41","(\"ALDH18A1\" \"proA\")","(\"glutamate-5-semialdehyde dehydrogenase\" \"&Delta;-1-pyrroline-5-carboxylate synthase\")","L-GLUTAMATE_GAMMA-SEMIALDEHYDE","+","Pi","+","NADP","<--","L-GLUTAMATE-5-P","+","NADPH","+","PROTON"]
["1.2.1.42-RXN","1.2.1.42",null,null,"NAD","+","PALMITALDEHYDE","+","CO-A","<=>","NADH","+","PALMITYL-COA","+","PROTON"]
["FORMATE-DEHYDROGENASE-NADP%2b-RXN","1.2.1.43","(\"fdhA\" \"fdhB\")","(\"NADP-dependent formate dehydrogenase\")","NADP","+","FORMATE","<->","NADPH","+","CARBON-DIOXIDE"]
["RXN-1101","1.2.1.44","(\"CCR1\")","(\"cinnamoyl coenzyme A reductase\")","P-COUMAROYL-COA","+","NADPH","+","PROTON","-->","COUMARALDEHYDE","+","NADP","+","CO-A"]
["RXN-1106","1.2.1.44","(\"CCR1\")","(\"cinnamoyl-CoA reductase\" \"cinnamoyl coenzyme A reductase\")","FERULOYL-COA","+","NADPH","+","PROTON","-->","CONIFERYL-ALDEHYDE","+","NADP","+","CO-A"]
["CINNAMOYL-COA-REDUCTASE-RXN","1.2.1.44",null,null,"CINNAMALDEHYDE","+","NADP","+","CO-A","<=>","CINNAMOYL-COA","+","NADPH","+","PROTON"]
["FORMALDEHYDE-DEHYDROGENASE-RXN","1.2.1.46","(\"fdhA\")","(\"formaldehyde dehydrogenase\")","FORMALDEHYDE","+","NAD","+","WATER","-->","FORMATE","+","NADH","+",2,"PROTON"]
["1.2.1.47-RXN","1.2.1.47","(\"Aldh9a1\")","(\"&gamma;-trimethylaminobutyraldehyde dehydrogenase\")","4-TRIMETHYLAMMONIOBUTANAL","+","NAD","+","WATER","-->","GAMMA-BUTYROBETAINE","+","NADH","+",2,"PROTON"]
["LONG-CHAIN-ALDEHYDE-DEHYDROGENASE-RXN","1.2.1.48",null,"(\"aldehyde dehydrogenase\" \"mitochondrial aldehyde dehydrogenase\" \"aldehyde dehydrogenase, mitochondrial\" \"potassium-activated aldehyde dehydrogenase, mitochondrial\" \"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\")","a long-chain aldehyde","+","NAD","+","WATER","<=>","a long chain carboxylate","+","NADH","+",2,"PROTON"]
["RXN-8639","1.2.1.49",null,"(\"2-oxoaldehyde dehydrogenase\" \"magnesium-activated aldehyde dehydrogenase, cytosolic\" \"NADP-dependent dehydrogenase\")","METHYL-GLYOXAL","+","NADP","+","WATER","-->","PYRUVATE","+","NADPH","+",2,"PROTON"]
["2-OXOALDEHYDE-DEHYDROGENASE-NADP%2b-RXN","1.2.1.49",null,null,"2-OXOALDEHYDE","+","NADP","+","WATER","<=>","a 2-oxo carboxylate","+","NADPH","+","PROTON"]
["RXN-5445","1.2.1.5",null,null,"3-INDOLEGLYOXAL","+","an oxidized electron acceptor","+","WATER","-->","INDOLE-3-GLYOXYLATE","+","a reduced electron acceptor","+","PROTON"]
["RXN-5442","1.2.1.5",null,null,"3-INDOLYLGLYCOLALDEHYDE","+","an oxidized electron acceptor","+","WATER","-->","INDOLE-3-GLYCOLATE","+","a reduced electron acceptor","+","PROTON"]
["ALDEHYDE-DEHYDROGENASE-NADORNOP%2b-RXN","1.2.1.5",null,null,"an aldehyde","+","NAD(P)+","+","WATER","<=>","a carboxylate","+","NAD(P)H","+",2,"PROTON"]
["RXN-6002","1.2.1.5",null,null,"CPD-5682","+","NAD(P)+","+","WATER","-->","MAL","+","NAD(P)H","+",2,"PROTON"]
["RXN-5581","1.2.1.5",null,null,"INDOLE_ACETALDEHYDE","+","NAD(P)+","+","WATER","-->","INDOLE_ACETATE_AUXIN","+","NAD(P)H","+",2,"PROTON"]
["LONG-CHAIN-FATTY-ACYL-COA-REDUCTASE-RXN","1.2.1.50",null,null,"a long-chain aldehyde","+","NADP","+","CO-A","<=>","a long-chain acyl-CoA","+","NADPH","+","PROTON"]
["RXN-1021","1.2.1.50",null,null,"a very long-chain aldehyde","+","NADP","+","CO-A","+",3,"PROTON","<--","a very long chain fatty acyl-CoA","+","NADPH"]
["PYRUVATE-DEHYDROGENASE-NADP%2b-RXN","1.2.1.51","(\"PNO\")","(\"pyruvate dehydrogenase (NADP+)\")","PYRUVATE","+","NADP","+","CO-A","<->","ACETYL-COA","+","CARBON-DIOXIDE","+","NADPH"]
["OXOGLUTARATE-DEHYDROGENASE-NADP%2b-RXN","1.2.1.52",null,null,"NADP","+","2-KETOGLUTARATE","+","CO-A","<=>","NADPH","+","CARBON-DIOXIDE","+","SUC-COA"]
["1.2.1.53-RXN","1.2.1.53",null,null,"HYDRPHENYLAC-CPD","+","NAD","+","WATER","<=>","NADH","+","4-HYDROXYPHENYLACETATE","+",2,"PROTON"]
["1.2.1.54-RXN","1.2.1.54","(\"kauB\" \"PP5278\")","(\"guanidinobutyraldehyde dehydrogenase / aminobutyraldehyde dehydrogenase\" \"4-guanidinobutyraldehyde dehydrogenase\" \"4-guanidinobutyraldehyde dehydrogenase / 4-aminobutyraldehyde dehydrogenase\")","NAD","+","CPD-825","+","WATER","-->","NADH","+","CPD-592","+",2,"PROTON"]
["BUTANAL-DEHYDROGENASE-RXN","1.2.1.57","(\"adhE\" \"adhE2\")","(\"aldehyde/alcohol dehydrogenase\" \"alcohol/aldehyde dehydrogenase\")","butanal","+","NAD(P)+","+","CO-A","<->","butanoyl-CoA","+","NAD(P)H","+","PROTON"]
["1.2.1.58-RXN","1.2.1.58",null,null,"PHENYLGLYOXYLATE","+","NAD","+","CO-A","<=>","BENZOYLCOA","+","CARBON-DIOXIDE","+","NADH"]
["GAPDHSYNEC-RXN","1.2.1.59","(\"gap2\")","(\"glyceraldehyde 3-phosphate dehydrogenase 2\")","NAD(P)+","+","GAP","+","Pi","<->","NAD(P)H","+","1,3-bisphospho-D-glycerate","+","PROTON"]
["CHMS-DEHYDROGENASE-RXN","1.2.1.60","(\"hpaE\")","(\"2-hydroxy-5-carboxymethylmuconate semialdehyde dehydrogenase\")","CPD-783","+","NAD","+","WATER","-->","CPD-784","+","NADH","+",2,"PROTON"]
["1.2.1.61-RXN","1.2.1.61","(\"pnpD\")","(\"4-hydroxymuconic-semialdehyde dehydrogenase\")","4-HYDROXYMUCONIC-SEMIALDEHYDE","+","NAD","+","WATER","-->","CPD-294","+","NADH","+",2,"PROTON"]
["SYDDEHYD-RXN","1.2.1.62","(\"tsaD\")","(\"4-carboxybenzaldehyde dehydrogenase / 4-sulfobenzaldehyde dehydrogenase\")","4-SULFOBENZALDEHYDE","+","NAD","+","WATER","<->","CPD-257","+","NADH","+",2,"PROTON"]
["6-OXOHEXANOATE-OXIDATION-RXN","1.2.1.63","(\"chnE\")","(\"6-oxohexanoate dehydrogenase\")","6-OXO-HEXANOATE","+","NADP","+","WATER","-->","ADIPATE","+","NADPH","+",2,"PROTON"]
["HYDROXYBENZALDEHYDE-OXIDATION-NAD-RXN","1.2.1.64",null,"(\"4-hydroxybenzoate dehydrogenase\" \"NAD+-benzaldehyde dehydrogenase\" \"NAD+-benzaldehyde dehydrogenase\" \"<i>p</i>-hydroxybenzaldehyde dehydrogenase\")","4-HYDROXYBENZALDEHYDE","+","NAD","+","WATER","-->","4-hydroxybenzoate","+","NADH","+",2,"PROTON"]
["1.2.1.65-RXN","1.2.1.65","(\"nahF\")","(\"salicylaldehyde dehydrogenase\")","NAD","+","SALICYLALDEHYDE","+","WATER","-->","NADH","+","CPD-110","+",2,"PROTON"]
["1.2.1.67-RXN","1.2.1.67","(\"ligV\")","(\"vanillin dehydrogenase\")","NAD","+","VANILLIN","+","WATER","-->","NADH","+","VANILLATE","+",2,"PROTON"]
["RXN-1241","1.2.1.68","(\"REF1\")","(\"hydroxycinnamaldehyde dehydrogenase\")","NAD(P)+","+","CONIFERYL-ALDEHYDE","+","WATER","-->","FERULIC-ACID","+","NAD(P)H","+",2,"PROTON"]
["RXN-8014","1.2.1.68","(\"REF1\")","(\"hydroxycinnamaldehyde dehydrogenase\")","SINAPALDEHYDE","+","NADP","+","WATER","-->","SINAPATE","+","NADPH","+",2,"PROTON"]
["RXN-11746","1.2.1.69",null,"(\"fluoroacetaldehyde dehydrogenase\" \"aldehyde dehydrogenase\" \"mitochondrial aldehyde dehydrogenase\" \"aldehyde dehydrogenase, mitochondrial\" \"potassium-activated aldehyde dehydrogenase, mitochondrial\" \"aldehyde dehydrogenase\" \"aldehyde dehydrogenase\")","fluoroacetaldehyde","+","NAD","+","WATER","-->","fluoroacetate","+","NADH","+",2,"PROTON"]
["HYDROXYBENZALDEHYDE-OXIDATION-NADP-RXN","1.2.1.7","(\"mdlD\")","(\"NADP+-benzaldehyde dehydrogenase\" \"NADP+-benzaldehyde dehydrogenase\")","4-HYDROXYBENZALDEHYDE","+","NADP","+","WATER","-->","4-hydroxybenzoate","+","NADPH","+",2,"PROTON"]
["BENZALDEHYDE-DEHYDROGENASE-NADP%2b-RXN","1.2.1.7","(\"mdlD\")","(\"NADP+-benzaldehyde dehydrogenase\")","NADP","+","BENZALDEHYDE","+","WATER","-->","NADPH","+","BENZOATE","+",2,"PROTON"]
["3-OH-BENZALDEHYDE-DEHYDROG-NADP%2b-RXN","1.2.1.7",null,"(\"benzaldehyde dehydrogenase\")","3-OH-BENZALDEHYDE","+","NADP","+","WATER","-->","3-HYDROXYBENZOATE","+","NADPH","+",2,"PROTON"]
["GLUTRNAREDUCT-RXN","1.2.1.70","(\"HEMA2\" \"HEMA1\" \"hemA\")","(\"glutamyl-tRNA reductase\" \"glutamyl-tRNA reductase\" \"glutamyl-tRNA reductase\")","GLUTAMATE-1-SEMIALDEHYDE","+","NADP","+","tRNA<SUP>Glu</SUP>","<->","L-glutamyl-tRNA<SUP>Glu</SUP>","+","NADPH"]
["SUCCGLUALDDEHYD-RXN","1.2.1.71","(\"astD\")","(\"aldehyde dehydrogenase\")","CPD-822","+","NAD","+","WATER","-->","N2-SUCCINYLGLUTAMATE","+","NADH","+",2,"PROTON"]
["ERYTH4PDEHYDROG-RXN","1.2.1.72","(\"epd\")","(\"erythrose 4-phosphate dehydrogenase\")","ERYTHROSE-4P","+","NAD","+","WATER","-->","ERYTHRONATE-4P","+","NADH","+",2,"PROTON"]
["RXN-9592","1.2.1.73","(\"safD\")","(\"sulfoacetaldehyde dehydrogenase\")","SULFOACETALDEHYDE","+","NAD","+","WATER","-->","CPD-10246","+","NADH","+",2,"PROTON"]
["RXN-10624","1.2.1.74",null,"(\"abietadienal dehydrogenase\")","abieta-7,13-diene-18-al","+","NAD","+","WATER","-->","abieta-7,13-diene-18-oate","+","NADH","+",2,"PROTON"]
["RXN-8963","1.2.1.75","(\"mcr\" \"Msed_0709\")","(\"malonyl-coenzyme A reductase / succinyl-CoA reductase\" \"malonyl-CoA reductase\" \"malonyl CoA reductase\")","MALONATE-S-ALD","+","NADP","+","CO-A","<->","MALONYL-COA","+","NADPH","+","PROTON"]
["RXN-8891","1.2.1.76","(\"sucD\" \"Msed_0709\")","(\"malonyl-coenzyme A reductase / succinyl-CoA reductase\" \"succinate semialdehyde dehydrogenase\")","SUCC-S-ALD","+","NADP","+","CO-A","<->","SUC-COA","+","NADPH","+","PROTON"]
["RXN-11053","1.2.1.77","(\"boxD\")","(\"3,4-dehydroadipyl-CoA semialdehyde dehydrogenase\")","CPD-12012","+","NADP","+","WATER","-->","CIS-34-DEHYDROADIPYL-COA","+","NADPH","+",2,"PROTON"]
["RXN-11184","1.2.1.78",null,null,"CPD-1131","+","NAD","+","WATER","<=>","PHTHALATE","+","NADH","+",2,"PROTON"]
["SUCCSEMIALDDEHYDROG-RXN","1.2.1.79","(\"gabD1\" \"gabD\" \"SYNPCC7002_A2771\" \"gabD\")","(\"succinate-semialdehyde dehydrogenase (NADP+)\" \"succinate-semialdehyde dehydrogenase\" \"NADP-dependent succinate semialdehyde dehydrogenase\" \"NADP-dependent succinate-semialdehyde dehydrogenase\" \"NAD(P)+-dependent succinate semialdehyde dehydrogenase\" \"NAD(P)-dependent succinate semialdehyde dehydrogenase\" \"NAD(P)-dependent succinate-semialdehyde dehydrogenase\")","SUCC-S-ALD","+","NADP","+","WATER","-->","SUC","+","NADPH","+",2,"PROTON"]
["BADH-RXN","1.2.1.8","(\"betB\" \"gbsA\" \"gbsA\" \"ALDH10A9\" \"BADH\" \"betB\")","(\"betaine aldehyde dehydrogenase\" \"betaine aldehyde dehydrogenase\" \"betaine aldehyde / aminoaldehyde dehydrogenase\" \"betaine aldehyde dehydrogenase\" \"betaine aldehyde dehydrogenase\" \"betaine aldehyde dehydrogenase\")","BETAINE_ALDEHYDE","+","NAD","+","WATER","<->","BETAINE","+","NADH","+",2,"PROTON"]
["RXN-11706","1.2.1.80","(\"SYNPCC7942_1594\")","(\"acyl-[acp] reductase\")","a long-chain aldehyde","+","a holo-[acp]","+","NAD(P)+","<=>","a long-chain acyl-[acyl-carrier protein]","+","NAD(P)H","+","PROTON"]
["RXN-11707","1.2.1.80","(\"SYNPCC7942_1594\")","(\"acyl-[acp] reductase\")","CPD-55","+","NAD(P)+","+","a holo-[acp]","<--","octadecanyl-[acp]","+","NAD(P)H","+","PROTON"]
["RXN-11674","1.2.1.81","(\"SauS\")","(\"sulfoacetaldehyde dehydrogenase (acylating)\")","SULFOACETALDEHYDE","+","NADP","+","CO-A","<->","sulfoacetyl-CoA","+","NADPH","+","PROTON"]
["1.2.1.9-RXN","1.2.1.9","(\"GAPN\" \"NP-GAPDH\" \"gapN\")","(\"NADP-dependent glyceraldehyde-3-phosphate dehydrogenase\" \"cytosolic glyceraldehyde 3-phosphate dehydrogenase\" \"cytosolic NADP-dependent glyceraldehyde-3-phosphate dehydrogenase\")","GAP","+","NADP","+","WATER","-->","G3P","+","NADPH","+",2,"PROTON"]
["FORMATE-DEHYDROGENASE-CYTOCHROME-RXN","1.2.2.1",null,null,"a ferricytochrome  <i>b</i><sub>1</sub>","+","FORMATE","<=>","a ferrocytochrome  <i>b</i><sub>1</sub>","+","CARBON-DIOXIDE"]
["1.2.2.3-RXN","1.2.2.3",null,null,"an oxidized cytochrome <i>c</i>-553","+","FORMATE","<=>","a reduced cytochrome <i>c</i>-553","+","CARBON-DIOXIDE"]
["1.2.2.4-RXN","1.2.2.4",null,null,"CARBON-MONOXIDE","+",2,"an oxidized cytochrome <i>b<sub>561</sub></i>","+","WATER","<=>","CARBON-DIOXIDE","+",2,"a reduced cytochrome <i>b<sub>561</sub></i>","+",2,"PROTON"]
["RXN-8094","1.2.3.1","(\"AAO1\" \"AAO2\")","(\"aldehyde oxidase\" \"aldehyde oxidase / indole-3-acetaldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\")","heptanal","+","OXYGEN-MOLECULE","+","WATER","<=>","CPD-7619","+","HYDROGEN-PEROXIDE","+","PROTON"]
["RXN-8093","1.2.3.1","(\"AAO1\")","(\"aldehyde oxidase / indole-3-acetaldehyde oxidase\")","GERANIAL","+","OXYGEN-MOLECULE","+","WATER","<=>","geranate","+","HYDROGEN-PEROXIDE","+","PROTON"]
["ALDEHYDE-OXIDASE-RXN","1.2.3.1","(\"AOX1\" \"AO1\" \"AO2\" \"AO3\" \"AO1\" \"AO2\")","(\"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\")","an aldehyde","+","OXYGEN-MOLECULE","+","WATER","-->","a carboxylate","+","HYDROGEN-PEROXIDE","+","PROTON"]
["RXN66-62","1.2.3.1","(\"AOX1\")","(\"aldehyde oxidase\")","CPD-3186","+","OXYGEN-MOLECULE","+","WATER","-->","CPD-2742","+","HYDROGEN-PEROXIDE","+","PROTON"]
["RXN-8092","1.2.3.1",null,"(\"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase\")","ACETALD","+","OXYGEN-MOLECULE","+","WATER","<=>","ACET","+","HYDROGEN-PEROXIDE","+","PROTON"]
["1.2.3.13-RXN","1.2.3.13",null,"(\"<i>p</i>-hydroxyphenylpyruvate oxidase\")","P-HYDROXY-PHENYLPYRUVATE","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","4-HYDROXYPHENYLACETATE","+","CARBON-DIOXIDE","+","WATER"]
["1.2.3.14-RXN","1.2.3.14","(\"AAO3\")","(\"aldehyde oxidase / indole-3-acetaldehyde oxidase / abscisic aldehyde oxidase\")","CPD-692","+","WATER","+","OXYGEN-MOLECULE","-->","2-<i>cis</i>-abscisate","+","HYDROGEN-PEROXIDE","+","PROTON"]
["1.2.3.3-RXN","1.2.3.3",null,null,"PYRUVATE","+","Pi","+","OXYGEN-MOLECULE","+","PROTON","<=>","ACETYL-P","+","CARBON-DIOXIDE","+","HYDROGEN-PEROXIDE"]
["OXALATE-OXIDASE-RXN","1.2.3.4","(\"oxo1\")","(\"oxalate oxidase\")","OXALATE","+","OXYGEN-MOLECULE","+",2,"PROTON","-->",2,"CARBON-DIOXIDE","+","HYDROGEN-PEROXIDE"]
["GLYOXYLATE-OXIDASE-RXN","1.2.3.5",null,null,"GLYOX","+","OXYGEN-MOLECULE","+","WATER","<=>","HYDROGEN-PEROXIDE","+","OXALATE","+","PROTON"]
["PYRUVATE-OXIDASE-COA-ACETYLATING-RXN","1.2.3.6",null,null,"PYRUVATE","+","CO-A","+","OXYGEN-MOLECULE","+","PROTON","<=>","CARBON-DIOXIDE","+","HYDROGEN-PEROXIDE","+","ACETYL-COA"]
["INDOLE-3-ACETALDEHYDE-OXIDASE-RXN","1.2.3.7","(\"AAO1\" \"AAO3\")","(\"aldehyde oxidase / indole-3-acetaldehyde oxidase / abscisic aldehyde oxidase\" \"indole-3-acetaldehyde oxidase / indolepyruvate decarboxylase\" \"aldehyde oxidase / indole-3-acetaldehyde oxidase\")","INDOLE_ACETALDEHYDE","+","OXYGEN-MOLECULE","+","WATER","-->","INDOLE_ACETATE_AUXIN","+","HYDROGEN-PEROXIDE","+","PROTON"]
["PYRIDOXAL-OXIDASE-RXN","1.2.3.8",null,null,"PYRIDOXAL","+","OXYGEN-MOLECULE","+","WATER","<=>","HYDROGEN-PEROXIDE","+","CPD-1112","+","PROTON"]
["RXN-8091","1.2.3.9","(\"AAO1\")","(\"aldehyde oxidase / indole-3-acetaldehyde oxidase\")","CPD-7616","+","OXYGEN-MOLECULE","+","WATER","<=>","3-4-DIHYDROXYBENZOATE","+","HYDROGEN-PEROXIDE","+","PROTON"]
["RXN-8088","1.2.3.9","(\"AAO3\" \"AAO1\" \"AAO2\" \"AAO4\")","(\"benzaldehyde dehydrogenase / benzaldehyde oxidase\" \"aldehyde oxidase\" \"aldehyde oxidase / indole-3-acetaldehyde oxidase\" \"aldehyde oxidase / indole-3-acetaldehyde oxidase / abscisic aldehyde oxidase\")","BENZALDEHYDE","+","OXYGEN-MOLECULE","+","WATER","-->","BENZOATE","+","HYDROGEN-PEROXIDE","+","PROTON"]
["RXN-8089","1.2.3.9","(\"AAO3\" \"AAO1\" \"AAO2\")","(\"aldehyde oxidase\" \"aldehyde oxidase / indole-3-acetaldehyde oxidase\" \"aldehyde oxidase / indole-3-acetaldehyde oxidase / abscisic aldehyde oxidase\")","CINNAMALDEHYDE","+","OXYGEN-MOLECULE","+","WATER","<=>","CPD-674","+","HYDROGEN-PEROXIDE","+","PROTON"]
["RXN-8090","1.2.3.9","(\"AAO3\" \"AAO2\")","(\"aldehyde oxidase\" \"aldehyde oxidase / indole-3-acetaldehyde oxidase / abscisic aldehyde oxidase\")","CPD-7614","+","OXYGEN-MOLECULE","+","WATER","<=>","CPD-7615","+","HYDROGEN-PEROXIDE","+","PROTON"]
["ARYL-ALDEHYDE-OXIDASE-RXN","1.2.3.9",null,null,"an aryl aldehyde","+","OXYGEN-MOLECULE","+","WATER","<=>","an aromatic carboxylate","+","HYDROGEN-PEROXIDE"]
["RXN0-1134","1.2.4.1","(\"pdhA\" \"pdhB\" \"Synpcc7942_1944\" \"PDHB\" \"PDHA1\" \"aceE\")","(\"pyruvate dehydrogenase\" \"pyruvate dehydrogenase E1 component (somatic)\" \"pyruvate dehydrogenase\" \"pyruvate dehydrogenase\")","PYRUVATE","+","a [pyruvate dehydrogenase E2 protein] <i>N<sup>6</sup></i>-(lipoyl)lysine","+","PROTON","<->","a [pyruvate dehydrogenase E2 protein] <i>N<sup>6</sup></i>-(<i>S</i>-acetyldihydrolipoyl)lysine","+","CARBON-DIOXIDE"]
["RXN-12508","1.2.4.1",null,null,"2-(&alpha;-hydroxyethyl)thiamine diphosphate","+","a [pyruvate dehydrogenase E2 protein] <i>N<sup>6</sup></i>-(lipoyl)lysine","-->","a [pyruvate dehydrogenase E2 protein] <i>N<sup>6</sup></i>-(<i>S</i>-acetyldihydrolipoyl)lysine","+","thiamin diphosphate"]
["RXN-12583","1.2.4.1",null,null,"PYRUVATE","+","thiamin diphosphate","+","PROTON","-->","2-(&alpha;-hydroxyethyl)thiamine diphosphate","+","CARBON-DIOXIDE"]
["2OXOGLUTDECARB-RXN","1.2.4.2","(\"OGDH\" \"sucA\")","(\"2-oxoglutarate decarboxylase, thiamine-requiring\" \"2-oxoglutarate dehydrogenase complex E1 dimer\")","2-KETOGLUTARATE","+","a [2-oxoglutarate dehydrogenase E2 protein] <i>N<sup>6</sup></i>-(lipoyl)lysine","+",2,"PROTON","-->","a [2-oxoglutarate dehydrogenase E2 protein] <i>N<sup>6</sup></i>-(<i>S</i>-succinyldihydrolipoyl)lysine","+","CARBON-DIOXIDE"]
["1.2.4.4-RXN","1.2.4.4","(\"bfmBAA\" \"bfmBAB\" \"BCKDHA\" \"BCKDHB\")","(\"branched-chain &alpha;-keto acid dehydrogenase E1 component\" \"2-keto-isovalerate dehydrogenase component\")","an [<i>apo</i> BCAA dehydrogenase E2 protein] <i>N<sup>6</sup></i>-(lipoyl)lysine","+","2-KETO-ISOVALERATE","<->","an [<i>apo</i> BCAA dehydrogenase E2 protein] <i>N<sup>6</sup></i>-(<i>S</i>-[2-methylpropanoyl]dihydrolipoyl)lysine","+","CARBON-DIOXIDE"]
["METHYLVALERATE-RXN","1.2.4.4",null,null,"2-KETO-3-METHYL-VALERATE","+","an [<i>apo</i> BCAA dehydrogenase E2 protein] <i>N<sup>6</sup></i>-(lipoyl)lysine","-->","[lipoamide acyltransferase] <i>N<sup>6</sup></i>-(<i>S</i>-[2-methylbutanoyl]dihydrolipoyl)lysine","+","CARBON-DIOXIDE"]
["KETOISOCAPROATE-RXN","1.2.4.4",null,null,"an [<i>apo</i> BCAA dehydrogenase E2 protein] <i>N<sup>6</sup></i>-(lipoyl)lysine","+","2K-4CH3-PENTANOATE","-->","a [lipoamide acyltransferase] <i>N<sup>6</sup></i>-(<i>S</i>-[3-methylbutanoyl]dihydrolipoyl)lysine","+","CARBON-DIOXIDE"]
["RXN-11496","1.2.5.1","(\"poxB\")","(\"acetoin synthesis / pyruvate oxidase\")","PYRUVATE","+","a ubiquinone","+","WATER","-->","CARBON-DIOXIDE","+","a ubiquinol","+","ACET"]
["PYRUFLAVREDUCT-RXN","1.2.7.1","(\"pfoA\" \"porA\" \"porB\" \"porC\" \"porD\" \"porA\" \"porB\" \"porD\" \"porG\" \"porA\" \"porB\" \"porG\" \"porD\" \"porE\" \"porA\" \"porB\" \"porC\" \"porD\" \"pfoA\" \"porA\" \"porB\" \"porC\" \"porD\")","(\"pyruvate:ferredoxin oxidoreductase\" \"pyruvate synthase\" \"pyruvate synthase\" \"pyruvate:ferredoxin oxidoreductase\" \"pyruvate-ferredoxin oxidoreductase\" \"pyruvate synthase\" \"pyruvate:ferredoxin oxidoreductase\" \"pyruvate ferredoxin oxidoreductase\" \"pyruvate:ferredoxin oxidoreductase\" \"pyruvate:ferredoxin oxidoreductase\" \"pyruvate:ferredoxin oxidoreductase\" \"pyruvate-ferredoxin oxidoreductase\")","PYRUVATE","+","an oxidized ferredoxin","+","CO-A","<->","ACETYL-COA","+","CARBON-DIOXIDE","+","a reduced ferredoxin","+","PROTON"]
["RXN-12077","1.2.7.10","(\"YP_430440\" \"YP_430440\" \"YP_430441\")","(\"oxalate oxidoreductase\")","OXALATE","+","an oxidized ferredoxin","-->",2,"CARBON-DIOXIDE","+","a reduced ferredoxin"]
["2-OXOBUTYRATE-SYNTHASE-RXN","1.2.7.2","(\"ST2300\")","(\"2-oxoacid:ferredoxin oxidoreductase\" \"&alpha;-ketobutyrate synthase\")","an oxidized ferredoxin","+","2-OXOBUTANOATE","+","CO-A","<->","a reduced ferredoxin","+","CARBON-DIOXIDE","+","PROPIONYL-COA"]
["2-OXOGLUTARATE-SYNTHASE-RXN","1.2.7.3","(\"oorD\" \"oorA\" \"oorB\" \"oorC\" \"korA\" \"korB\" \"korD\" \"korG\" \"korB\" \"korA\" \"korB\" \"korA\")","(\"2-oxoglutarate:ferredoxin oxidoreductase\" \"2-oxoglutarate synthase\" \"2-oxoglutarate synthase\" \"2-oxoglutarate synthase\" \"2-oxoglutarate synthase\")","2-KETOGLUTARATE","+",2,"an oxidized ferredoxin","+","CO-A","<->","SUC-COA","+","CARBON-DIOXIDE","+",2,"a reduced ferredoxin"]
["1.2.7.4-RXN","1.2.7.4","(\"acsB\" \"acsA\" \"cdhA1\" \"cdhB1\")","(\"&alpha;<sub>2</sub>&epsilon;<sub>2</sub> component of acetyl-CoA decarbonylase/synthase\" \"carbon monoxide dehydrogenase / acetyl-CoA synthase\")","CARBON-MONOXIDE","+","an oxidized ferredoxin","+","WATER","<->","CARBON-DIOXIDE","+","a reduced ferredoxin","+","PROTON"]
["1.2.7.5-RXN","1.2.7.5","(\"yagT\" \"yagS\" \"yagR\")","(\"aldehyde ferredoxin oxidoreductase\")","an aldehyde","+",2,"an oxidized ferredoxin","+","WATER","<=>","a carboxylate","+",2,"a reduced ferredoxin","+",3,"PROTON"]
["1.2.7.6-RXN","1.2.7.6","(\"gor\")","(\"glyceraldehyde-3-phosphate ferredoxin oxidoreductase\")","GAP","+",2,"an oxidized ferredoxin","+","WATER","<->","G3P","+",2,"a reduced ferredoxin","+",2,"PROTON"]
["1.2.7.7-RXN","1.2.7.7",null,null,"2-KETO-ISOVALERATE","+","an oxidized ferredoxin","+","CO-A","<=>","ISOBUTYRYL-COA","+","CARBON-DIOXIDE","+","a reduced ferredoxin"]
["1.2.7.8-RXN","1.2.7.8",null,null,"INDOLE_PYRUVATE","+","an oxidized ferredoxin","+","CO-A","<=>","<i>S</i>-2-(indol-3-yl)acetyl-CoA","+","CARBON-DIOXIDE","+","a reduced ferredoxin"]
["RXN-12225","1.2.99.-","(\"ald\")","(\"4,4'-diapolycopenedial dehydrogenase\")","4,4'-diapolycopenedial","+",2,"an oxidized electron acceptor","+",2,"WATER","-->","4,4'-diapolycopenedioate","+",2,"a reduced electron acceptor","+",2,"PROTON"]
["RXN-12907","1.2.99.-","(\"cooF\" \"cooS\" \"cooM\" \"cooK\" \"cooL\" \"cooX\" \"cooU\" \"cooH\")","(\"carbon monoxide dehydrogenase complex\")","CARBON-MONOXIDE","+","WATER","<=>","CARBON-DIOXIDE","+","HYDROGEN-MOLECULE"]
["PYFLAVOXRE-RXN","1.2.99.-","(\"nifJ\")","(\"pyruvate flavodoxin oxidoreductase\")","PYRUVATE","+","an oxidized flavodoxin","+","CO-A","+","PROTON","<->","ACETYL-COA","+","CARBON-DIOXIDE","+","a reduced flavodoxin"]
["CARBON-MONOXIDE-DEHYDROGENASE-RXN","1.2.99.2","(\"cooS\" \"cooF\")","(\"carbon monoxide dehydrogenase\")","CARBON-MONOXIDE","+","an oxidized electron acceptor","+","WATER","-->","CARBON-DIOXIDE","+","a reduced electron acceptor"]
["1.2.99.3-RXN","1.2.99.3",null,null,"an aldehyde","+","an oxidized electron acceptor","+","WATER","<=>","a carboxylate","+","a reduced electron acceptor","+","PROTON"]
["RXN-8470","1.2.99.3",null,null,"CPD-8660","+","an oxidized electron acceptor","+",2,"WATER","-->","CPD-8662","+","a reduced electron acceptor","+",4,"PROTON"]
["RXN-11453","1.2.99.4","(\"mdo\")","(\"NDMA-dependent methanol dehydrogenase\")",2,"FORMALDEHYDE","+","WATER","<=>","METOH","+","FORMATE","+","PROTON"]
["FORMYLMETHANOFURAN-DEHYDROGENASE-RXN","1.2.99.5","(\"fmdA\" \"fmdB\" \"fmdC\" \"fmdD\" \"fmdE\" \"fmdF\" \"fwdA\" \"fmdB\" \"fmdC\" \"fwdB\" \"fwdC\" \"fwdD\")","(\"formylmethanofuran dehydrogenase, tungsten enzyme\" \"formylmethanofuran dehydrogenase, molybdenum enzyme\" \"formylmethanofuran dehydrogenase\")","an oxidized electron acceptor","+","formyl-methanofuran","+","WATER","<->","CARBON-DIOXIDE","+","a reduced electron acceptor","+","methanofuran","+",4,"PROTON"]
["CARBOXYLATE-REDUCTASE-RXN","1.2.99.6",null,null,"an aldehyde","+","an oxidized electron acceptor","+","WATER","<=>","a carboxylate","+","a reduced electron acceptor","+","PROTON"]
["1.2.99.7-RXN","1.2.99.7",null,null,"an aldehyde<SUB>[periplasmic space]</SUB>","+","an oxidized electron acceptor<SUB>[periplasmic space]</SUB>","+","H<SUB>2</SUB>O<SUB>[periplasmic space]</SUB>","<=>","a carboxylate<SUB>[periplasmic space]</SUB>","+","a reduced electron acceptor<SUB>[periplasmic space]</SUB>","+","H+<SUB>[periplasmic space]</SUB>"]
["1.20.1.1-RXN","1.20.1.1","(\"ptxD\")","(\"phosphonate dehydrogenase\")","PHOSPHONATE","+","NAD","+","WATER","-->","Pi","+","NADH","+","PROTON"]
["RXN-12586","1.20.2.1",null,null,"CPD-763","+",2,"an oxidized cytochrome <i>c</i>","+","WATER","<=>","ARSENATE","+",2,"a reduced cytochrome <i>c</i>","+",2,"PROTON"]
["RXN-982","1.20.4.1","(\"GSTO1\" \"arsC\" \"ACR2p\" \"arsC\")","(\"arsenate reductase\" \"cytoplasmic arsenate reductase\" \"cytoplasmic arsenate reductase\" \"glutathione transferase, &Omega; class\")","ARSENATE","+","a reduced glutaredoxin","<->","CPD-763","+","an oxidized glutaredoxin","+","WATER"]
["1.20.4.2-RXN","1.20.4.2","(\"GSTO1\")","(\"glutathione transferase, &Omega; class\")",2,"GLUTATHIONE","+","METHYLARSONATE","-->","OXIDIZED-GLUTATHIONE","+","METHYLARSONITE"]
["RXN-11189","1.20.4.3","(\"mrx1\")","(\"mycoredoxin 1\")","CPD-12152","+","a mycoredoxin","-->","a mycothiol-mycoredoxin mixed disulfide","+","CPD-763"]
["1.20.98.1-RXN","1.20.9.1",null,null,"CPD-763","+",2,"an oxidized azurin","+","WATER","<=>","ARSENATE","+",2,"a reduced azurin","+",2,"PROTON"]
["1.20.99.1-RXN","1.20.99.1","(\"arrA\" \"arrB\" \"arrA\" \"arrB\" \"arrA\" \"arrB\" \"asoA\" \"asoB\")","(\"arsenite oxidase\" \"arsenite oxidase\" \"respiratory arsenate reductase\" \"respiratory arsenate reductase\" \"respiratory arsenate reductase\")","CPD-763","+","an oxidized electron acceptor","+","WATER","<->","ARSENATE","+","a reduced electron acceptor","+","PROTON"]
["RXN-10888","1.21.3.-","(\"BBE\")","(\"tetrahydroprotoberberine synthase\")","S-SCOULERINE","+","FAD","-->","CPD-11852","+","FADH2","+","PROTON"]
["1.21.3.1-RXN","1.21.3.1","(\"PCBC\" \"pcbC\")","(\"isopenicillin N synthase\" \"isopenicillin N synthase\")","N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY","+","OXYGEN-MOLECULE","-->","ISOPENICILLIN-N","+",2,"WATER"]
["COLUMBAMINE-OXIDASE-RXN","1.21.3.2",null,null,2,"COLUMBAMINE","+","OXYGEN-MOLECULE","<=>",2,"BERBERINE","+",2,"WATER"]
["RETICULINE-OXIDASE-RXN","1.21.3.3","(\"BBE\" \"BBE\")","(\"berberine bridge enzyme\" \"tetrahydroprotoberberine synthase\" \"berberine bridge enzyme\")","S-RETICULINE","+","OXYGEN-MOLECULE","-->","HYDROGEN-PEROXIDE","+","S-SCOULERINE","+","PROTON"]
["1.10.3.7-RXN","1.21.3.4",null,null,2,"SULOCHRIN","+","OXYGEN-MOLECULE","<=>",2,"CPD-1901","+",2,"WATER"]
["1.10.3.8-RXN","1.21.3.5",null,null,2,"SULOCHRIN","+","OXYGEN-MOLECULE","<=>",2,"CPD-1907","+",2,"WATER"]
["RXN-3102","1.21.3.6","(\"AmAS1\")","(\"aureusidin synthase\")",2,"2',3,4,4',6'-pentahydroxychalcone","+","OXYGEN-MOLECULE","-->",2,"CPD-2982","+",2,"WATER","+",2,"PROTON"]
["RXN-3103","1.21.3.6","(\"AmAS1\")","(\"aureusidin synthase\")","2',3,4,4',6'-pentahydroxychalcone","+","OXYGEN-MOLECULE","-->","CPD-3001","+","WATER","+","PROTON"]
["RXN-3082","1.21.3.6","(\"AmAS1\")","(\"aureusidin synthase\")","APIGENIN","+","OXYGEN-MOLECULE","-->","CPD-2982","+","WATER","+","PROTON"]
["RXN-6242","1.21.3.6","(\"AmAS1\")","(\"aureusidin synthase\")","BUTEIN","+","OXYGEN-MOLECULE","-->","CPD-2982","+","WATER","+","PROTON"]
["RXN-8008","1.21.3.6","(\"AmAS1\")","(\"aureusidin synthase\")","BUTEIN","+","OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-7389","+",2,"WATER"]
["RXN-8454","1.21.3.6","(\"AmAS1\")","(\"aureusidin synthase\")","CPD-8632","+","OXYGEN-MOLECULE","-->","CPD-8634","+","WATER","+","PROTON"]
["RXN-8456","1.21.3.6","(\"AmAS1\")","(\"aureusidin synthase\")","CPD-8633","+","OXYGEN-MOLECULE","-->","CPD-8635","+","WATER","+","PROTON"]
["1.21.4.1-RXN","1.21.4.1","(\"prdB\" \"prdA\" \"prdA\")","(\"D-proline reductase\")","5-AMINOPENTANOATE","+","LIPOIC-ACID","<->","CPD-296","+","D-PROLINE"]
["PRDABST-RXN","1.21.4.1","(\"prdB\" \"prdA\" \"prdA\")","(\"D-proline reductase\")","D-PROLINE","+","NADH","+","PROTON","<->","5-AMINOPENTANOATE","+","NAD"]
["RXN-7566","1.21.4.2","(\"grdA\" \"grdC\" \"grdB\")","(\"glycine reductase\")","ACETYL-P","+","AMMONIA","+","an oxidized thioredoxin","<--","GLY","+","Pi","+","a reduced thioredoxin"]
["1.21.4.3-RXN","1.21.4.3",null,null,"ACETYL-P","+","METHYLAMINE","+","an oxidized thioredoxin","+","WATER","<=>","SARCOSINE","+","Pi","+","a reduced thioredoxin"]
["1.21.4.4-RXN","1.21.4.4",null,null,"ACETYL-P","+","TRIMETHYLAMINE","+","an oxidized thioredoxin","+","WATER","<=>","BETAINE","+","Pi","+","a reduced thioredoxin"]
["BETA-CYCLOPIAZONATE-DEHYDROGENASE-RXN","1.21.99.1",null,null,"an oxidized electron acceptor","+","BETA-CYCLOPIAZONATE","<=>","a reduced electron acceptor","+","ALPHA-CYCLOPIAZONATE"]
["RXN-11331","1.22.1.1",null,null,"CPD-12288","+","NADP","+","CPD-387","<=>","DIIODO-L-TYROSINE","+","NADPH","+","PROTON"]
["RXN-11330","1.22.1.1",null,null,"TYR","+","NADP","+","CPD-387","<=>","CPD-12288","+","NADPH"]
["RXN-708","1.3.-.-","(\"DWF1\")","(\"&Delta;<sup>5</sup>-sterol-&Delta;<sup>24</sup>- reductase\")","CPD-4141","+","NADPH","+","PROTON","-->","CPD-707","+","NADP"]
["RXN-7868","1.3.-.-",null,"(\"CBCA synthase\")","CPD-7175","<=>","CPD-7171","+",2,"PROTON"]
["RXN-7855","1.3.-.-",null,"(\"CBDA synthase\")","CPD-7166","-->","CPD-7170","+",2,"PROTON"]
["RXN-7866","1.3.-.-",null,"(\"CBDA synthase\")","CPD-7175","<=>","CPD-7170","+",2,"PROTON"]
["RXN-8250","1.3.-.-",null,null,"COUMARIN","+","NADPH","+","PROTON","-->","DIHYDROCOUMARIN","+","NADP"]
["RXN-8353","1.3.-.-",null,null,"CPD-4141","+",2,"PROTON","-->","CPD-8134"]
["RXN-11640","1.3.-.-",null,null,"DAIDZEIN","-->","dihydrodaidzein"]
["RXN-9726","1.3.1.-","(\"5&beta;-POR\" \"VEP1\")","(\"enone reductase\" \"progesterone 5&beta;- reductase\")","PROGESTERONE","+","NADPH","+","PROTON","-->","CPD-5962","+","NADP"]
["RXN-12292","1.3.1.-","(\"AOR\")","(\"alkenal/one oxidoreductase\")","(<i>cis</i>)-crotonaldehyde","+","NADPH","+","PROTON","-->","butanal","+","NADP"]
["RXN-12296","1.3.1.-","(\"AOR\")","(\"alkenal/one oxidoreductase\")","<i>trans</i>-4-hexen-3-one","+","NADPH","+","PROTON","-->","hexan-3-one","+","NADP"]
["RXN-12295","1.3.1.-","(\"AOR\")","(\"alkenal/one oxidoreductase\")","1-penten-3-one","+","NADPH","+","PROTON","-->","1-pentan-3-one","+","NADP"]
["RXN-12281","1.3.1.-","(\"AOR\")","(\"alkenal/one oxidoreductase\")","ACROLEIN","+","NADPH","+","PROTON","-->","CPD-665","+","NADP"]
["RXN-12293","1.3.1.-","(\"AOR\")","(\"alkenal/one oxidoreductase\")","but-1-en-3-one","+","NADPH","+","PROTON","-->","butan-2-one","+","NADP"]
["RXN-9873","1.3.1.-","(\"benD\")","(\"1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate dehydrogenase\")","CPD-10618","+","NAD","-->","CPD-9151","+","CARBON-DIOXIDE","+","NADH"]
["RXN-9874","1.3.1.-","(\"benD\")","(\"1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate dehydrogenase\")","CPD-10619","+","NAD","-->","CPD-9152","+","CARBON-DIOXIDE","+","NADH"]
["RXN-7659","1.3.1.-","(\"CHLP\")","(\"chloroplastic geranylgeranyl diphosphate reductase\")","CPD-7002","+","NADPH","+","PROTON","-->","CPD-7003","+","NADP"]
["RXN-7660","1.3.1.-","(\"CHLP\")","(\"chloroplastic geranylgeranyl diphosphate reductase\")","CPD-7003","+","NADPH","+","PROTON","-->","PHYTYL-PYROPHOSPHATE","+","NADP"]
["RXN-7665","1.3.1.-","(\"CHLP\")","(\"chloroplastic geranylgeranyl diphosphate reductase\")","CPD-7004","+","NADPH","+","PROTON","-->","CPD-7006","+","NADP"]
["RXN-7664","1.3.1.-","(\"CHLP\")","(\"chloroplastic geranylgeranyl diphosphate reductase\")","CPD-7005","+","NADPH","+","PROTON","-->","CPD-7004","+","NADP"]
["RXN-7666","1.3.1.-","(\"CHLP\")","(\"chloroplastic geranylgeranyl diphosphate reductase\")","CPD-7006","+","NADPH","+","PROTON","-->","CHLOROPHYLL-A","+","NADP"]
["RXN-7658","1.3.1.-","(\"CHLP\")","(\"chloroplastic geranylgeranyl diphosphate reductase\")","GERANYLGERANYL-PP","+","NADPH","+","PROTON","-->","CPD-7002","+","NADP"]
["RXN-4243","1.3.1.-","(\"CYP710A2\" \"CYP710A1\")","(\"C-22 sterol desaturase\" \"C-22 sterol desaturase\")","CPD-4143","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4162","+","NADP","+",2,"WATER"]
["RXN-8352","1.3.1.-","(\"CYP710A2\")","(\"C-22 sterol desaturase\")","CPD-8134","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4161","+","NADP","+",2,"WATER"]
["RXN-4229","1.3.1.-","(\"DET2\")","(\"3-oxo-5&alpha;-steroid 4-dehydrogenase\")","CPD-3946","+","NADP","<--","CPD-3945","+","NADPH","+","PROTON"]
["RXN-711","1.3.1.-","(\"DET2\")","(\"3-oxo-5&alpha;-steroid 4-dehydrogenase\")","CPD-709","+","NADP","<--","CPD-698","+","NADPH","+","PROTON"]
["RXN-11878","1.3.1.-","(\"FK\")","(\"&Delta;<sup>8,14</sup>sterol &Delta;14-sterol reductase\")","4&alpha;-methyl-5&alpha;-cholesta-8,14,24-trien-3&beta;-ol","+",3,"NADPH","<=>","4&alpha;-methyl-zymosterol","+",3,"NADP","+","PROTON"]
["RXN-8678","1.3.1.-","(\"PLR-Fi1\")","(\"(+)-pinoresinol/(+)-lariciresinol reductase\")","CPD-8905","+","NADPH","+","PROTON","-->","CPD-8907","+","NADP"]
["RXN-12267","1.3.1.-","(\"VEP1\")","(\"enone reductase\")","an enone","+","NADPH","+","PROTON","<=>","a ketone","+","NADP"]
["RXN-8459","1.3.1.-",null,"(\"benzalacetone reductase\")","CPD-8636","+","NADPH","+","PROTON","-->","CPD-8647","+","NADP"]
["RXN0-6565","1.3.1.1","(\"preT\" \"preA\")","(\"NAD-dependent dihydropyrimidine dehydrogenase\")","DIHYDRO-THYMINE","+","NAD","<->","THYMINE","+","NADH","+","PROTON"]
["RXN-11482","1.3.1.10","(\"fabI\")","(\"enoyl-[acyl-carrier-protein] reductase\")","an enoylpimelyl-[acp] methyl ester","+","NADPH","+","PROTON","-->","a pimelyl-[acp] methyl ester","+","NADP"]
["RXN1G-915","1.3.1.10","(\"inhA\")","(\"enoyl-[acyl carrier protein] reductase\")","a trans-delta2-cis,cis-delta11,29-C48:3-[acp]","+","NADH","-->","a cis,cis-delta11,29-C48:2-[acp]","+","NAD"]
["RXN1G-337","1.3.1.10","(\"inhA\")","(\"enoyl-[acyl carrier protein] reductase\")","a trans-delta2-cis,cis-delta13,25-C44:3-[acp]","+","NADH","-->","a cis,cis-delta13,25-C44:2-[acp]","+","NAD"]
["RXN1G-276","1.3.1.10","(\"inhA\")","(\"enoyl-[acyl carrier protein] reductase\")","a trans-delta2-cis,cis-delta17,35-C54:3-[acp]","+","NADH","-->","a cis,cis-delta17,35-C54:2-[acp]","+","NAD"]
["RXN1G-248","1.3.1.10","(\"inhA\")","(\"enoyl-[acyl carrier protein] reductase\")","a trans-delta2-cis,cis-delta5,23-C42:3-[acp]","+","NADH","-->","a cis,cis-delta5,23-C42:2-[acp]","+","NAD"]
["RXN1G-299","1.3.1.10","(\"inhA\")","(\"enoyl-[acyl carrier protein] reductase\")","a trans-delta2-cis-delta13-C32:2-[acp]","+","NADH","-->","a cis-delta13-C32:1-[acp]","+","NAD"]
["RXN1G-396","1.3.1.10","(\"inhA\")","(\"enoyl-[acyl carrier protein] reductase\")","a trans-delta2-cis-delta15-C34:2-[acp]","+","NADH","-->","a cis-delta15-C34:1-[acp]","+","NAD"]
["RXN1G-285","1.3.1.10","(\"inhA\")","(\"enoyl-[acyl carrier protein] reductase\")","a trans-delta2-cis-delta9-C28:2-[acp]","+","NADH","-->","a cis-delta9-C28:1-[acp]","+","NAD"]
["OROTATE-REDUCTASE-NADH-RXN","1.3.1.14","(\"pyrDB\" \"pyrK\")","(\"dihydroorotate dehydrogenase, type 1B\")","DI-H-OROTATE","+","NAD","<=>","OROTATE","+","NADH","+","PROTON"]
["1.3.1.19-RXN","1.3.1.19","(\"bedD\")","(\"<i>cis</i>-benzene glycol dehydrogenase\" \"<i>cis</i>-benzene glycol dehydrogenase\")","NAD","+","CPD-288","-->","NADH","+","CATECHOL","+","PROTON"]
["TOLUENE-DIOL-DEHYDROGENASE-RXN","1.3.1.19","(\"todD\")","(\"<i>cis</i>-toluene dihydrodiol dehydrogenase\")","NAD","+","TOLUENECISDHDIOL","-->","NADH","+","CPD-111","+","PROTON"]
["RXN66-27","1.3.1.21","(\"DWF5\" \"DHCR7\")","(\"&Delta; 7-sterol reductase\" \"sterol &Delta;<sup>7</sup> reductase\")","DESMOSTEROL-CPD","+","NADP","<--","CPD-8646","+","NADPH","+","PROTON"]
["BILIVERDIN-REDUCTASE-RXN","1.3.1.24","(\"BLVRA\")","(\"biliverdin reductase A\")","NAD(P)+","+","BILIRUBIN","<--","BILIVERDINE","+","NAD(P)H","+","PROTON"]
["1.3.1.29-RXN","1.3.1.29","(\"nahB\")","(\"<i>cis</i>-1,2-dihydro-1,2-dihydroxynaphthalene-1, 2-dehydrogenase\")","CIS-12-DIHYDRONAPHTHALENE-12-DIOL","+","NAD","-->","naphthalene-1,2-diol","+","NADH","+","PROTON"]
["RXN-9840","1.3.1.3","(\"Akr1d1\")","(\"&Delta;<sup>4</sup>-3-oxosteroid 5&beta;-reductase\")","CPD-1087","+","NADPH","+","PROTON","-->","CPD-10548","+","NADP"]
["2-ENOATE-REDUCTASE-RXN","1.3.1.31",null,null,"NAD","+","n-butanoate","<=>","NADH","+","CROTONATE","+","PROTON"]
["RXN-7835","1.3.1.34",null,"(\"2,4-dienoyl-CoA reductase\")","a 2<i>-trans</i>-4-<i>cis</i>-dienoyl-CoA","+","NADPH","-->","a <i>trans</i>-3-enoyl-CoA","+","NADP","+","PROTON"]
["CIS-2-ENOYL-COA-REDUCTASE-NADPH-RXN","1.3.1.37",null,null,"an acyl-CoA","+","NADP","<=>","NADPH","+","a <i>cis</i>-2,3-dehydroacyl-CoA"]
["RXN-7711","1.3.1.38","(\"CER10\")","(\"enoyl-CoA reductase\")","a long-chain 2,3,4-saturated fatty acyl CoA","+","NADP","<--","a long-chain <i>trans</i>-2,3-dehydroacyl-CoA","+","NADPH","+","PROTON"]
["RXN-9534","1.3.1.39","(\"FASN\")","(\"fatty acid synthase\")","a dodecanoyl-[acp]","+","NADP","<--","a <i>trans</i> dodec-2-enoyl-[acp]","+","NADPH","+","PROTON"]
["1.3.1.39-RXN","1.3.1.39",null,null,"an acyl-[acp]","+","NADP","<=>","a <i>trans</i>-&Delta;<sup>2</sup>-enoyl-acyl-[acp]","+","NADPH","+","PROTON"]
["CYCLOHEXADIENYL-DEHYDROGENASE-RXN","1.3.1.43",null,"(\"arogenate dehydrogenase\")","CPD-659","+","NAD","-->","TYR","+","CARBON-DIOXIDE","+","NADH"]
["TRANS-2-ENOYL-COA-REDUCTASE-NAD%2b-RXN","1.3.1.44","(\"TER\")","(\"mitochondrial <i>trans</i>-2-enoyl-CoA reductase\")","an acyl-CoA","+","NAD","<->","a <i>trans</i>-2-enoyl-CoA","+","NADH","+","PROTON"]
["BIOCHANIN-A-REDUCTASE-RXN","1.3.1.46",null,null,"NADP","+","DIHYDROBIOCHANIN-A","<=>","NADPH","+","BIOCHANIN-A","+",2,"PROTON"]
["RXN-4502","1.3.1.51",null,"(\"2'-hydroxydaidzein reductase / 2-hydroxydaidzein reductase\")","2-HYDROXY-23-DIHYDRODAIDZEIN","+","NADP","<--","2-HYDROXYDAIDZEIN","+","NADPH","+","PROTON"]
["R5-RXN","1.3.1.57",null,"(\"phloroglucinol reductase\")","CPD-17","+","NADP","<->","CPD-16","+","NADPH","+","PROTON"]
["RXN-665","1.3.1.58","(\"cmtB\")","(\"2,3-dihydroxy-2,3-dihydro-<I>p</I>-cumate dehydrogenase\")","CPD-1005","+","NAD","<->","CPD-1006","+","NADH","+","PROTON"]
["1.3.1.64-RXN","1.3.1.64",null,null,"phthalate 4,5-<i>cis</i>-dihydrodiol","+","NAD","<=>","CPD-636","+","NADH","+","PROTON"]
["1.3.1.68-RXN","1.3.1.68",null,null,"NAD","+","12-DIHYDROXY-6-METHYLCYCLOHEXA-35-DIEN","<=>","CARBON-DIOXIDE","+","NADH","+","CPD-111"]
["RXN66-14","1.3.1.70","(\"LBR\")","(\"lamin B receptor\")","CPD-8609","+","NADPH","+","PROTON","-->","CPD-8610","+","NADP"]
["1.3.1.70-RXN","1.3.1.70",null,null,"44-DIMETHYL-824-CHOLESTADIENOL","+","NADP","<=>","44-DIMETHYL-CHOLESTA-812-24-TRIENOL","+","NADPH","+","PROTON"]
["1.3.1.72-RXN","1.3.1.72",null,null,"CPD-4186","+","NADP","<=>","NADPH","+","5-ALPHA-CHOLESTA-724-DIEN-3-BETA-OL","+","PROTON"]
["DIMETHUROPORDEHYDROG-RXN","1.3.1.76","(\"cysG\" \"cysG\")","(\"uroporphyrin III C-methyltransferase [multifunctional]\" \"uroporphyrinogen-III (<i>C</i><sup>7</sup>)-methyltransferase [multifunctional]\")","DIHYDROSIROHYDROCHLORIN","+","NAD","<->","SIROHYDROCHLORIN","+","NADH","+",2,"PROTON"]
["ACYL-COA-DEHYDROGENASE-NADP%2b-RXN","1.3.1.8",null,null,"an acyl-CoA","+","NADP","<=>","NADPH","+","a 2,3-dehydroacyl-CoA"]
["RXN-7741","1.3.1.80","(\"RCCR\")","(\"red chlorophyll catabolite reductase\")","CPD-7064","+","NADP","+","PROTON","<--","CPD-7063","+","NADPH"]
["RXN-9087","1.3.1.84","(\"pcs\" \"acr\")","(\"acryloyl-CoA reductase (NADPH)\" \"propionyl-CoA synthase\")","PROPIONYL-COA","+","NADP","<--","ACRYLYL-COA","+","NADPH","+","PROTON"]
["PHENPRODIOLDEHYDROG-RXN","1.3.1.87","(\"hcaB\")","(\"2,3-dihydroxy-2,3-dihydrophenylpropionate dehydrogenase\")","3-(5,6-dihydroxycyclohexa-1,3-dien-1-yl)propanoate","+","NAD","-->","2-3-DIHYDROXYPHENYL-PROPIONATE","+","NADH","+","PROTON"]
["RXN-9663","1.3.1.9","(\"enrA1\" \"fas\" \"fabI\")","(\"enoyl-[acp] reductase\" \"enoyl-[acyl-carrier-protein] reductase [NADH], chloroplastic\" \"enoyl-[acyl-carrier-protein] reductase\")","a palmitoyl-[acp]","+","NAD","<--","a <i>trans</i> hexadecenoyl-[acp]","+","NADH","+","PROTON"]
["RXN-9657","1.3.1.9","(\"enrA1\" \"fas\" \"fabI\")","(\"enoyl-[acyl-carrier-protein] reductase\" \"enoyl-[acp] reductase\" \"enoyl-[acyl-carrier-protein] reductase [NADH], chloroplastic\")","a crotonyl-[acp]","+","NADH","+","PROTON","-->","a butyryl-[acp]","+","NAD"]
["RXN-9659","1.3.1.9","(\"enrA1\" \"fas\" \"fabI\")","(\"enoyl-[acyl-carrier-protein] reductase\" \"enoyl-[acp] reductase\" \"enoyl-[acyl-carrier-protein] reductase [NADH], chloroplastic\")","an octanoyl-[acp]","+","NAD","<--","a <i>trans</i> oct-2-enoyl-[acp]","+","NADH","+","PROTON"]
["RXN-12456","1.3.1.91","(\"DUS2\")","(\"tRNA-dihydrouridine<sup>20</sup> synthase [NAD(P)+]\")","5,6-dihydrouracil<sup>20</sup> in tRNA","+","NAD(P)+","<--","uracil<sup>20</sup> in tRNA","+","NAD(P)H","+","PROTON"]
["RXN-4209","1.3.3.-","(\"DWF7\")","(\"&Delta;<sup>7</sup>-sterol-C5-desaturase\")","CPD-4125","-->","CPD-4126","+",2,"PROTON"]
["RXN-706","1.3.3.-","(\"DWF7\")","(\"&Delta;<sup>7</sup>-sterol-C5-desaturase\")","EPISTEROL","-->","CPD-700","+",2,"PROTON"]
["1.3.3.12-RXN","1.3.3.12",null,null,"CPD-330","+","OXYGEN-MOLECULE","<=>","ASCORBATE","+","HYDROGEN-PEROXIDE","+","PROTON"]
["RXN-10706","1.3.3.6","(\"ACX1A\" \"AT4G16760\")","(\"OPC6 acyl-CoA oxidase / OPC8 acyl-CoA oxidase / acyl-CoA oxidase\" \"OPC4 acyl-CoA oxidase / OPC6 acyl-CoA oxidase / OPC8 acyl-CoA oxidase\")","CPD-11521","+","OXYGEN-MOLECULE","-->","CPD-11522","+","HYDROGEN-PEROXIDE"]
["RXN-12669","1.3.3.6","(\"Pox1\")","(\"acyl-CoA oxidase\" \"OPC6 acyl-CoA oxidase / OPC8 acyl-CoA oxidase / acyl-CoA oxidase\" \"acyl-CoA oxidase\" \"acyl-CoA oxidase\" \"acyl-CoA oxidase\")","CPD-196","+","OXYGEN-MOLECULE","-->","<i>trans</i>-oct-2-enoyl-CoA","+","HYDROGEN-PEROXIDE"]
["RXN-11026","1.3.3.6",null,"(\"OPC6 acyl-CoA oxidase / OPC8 acyl-CoA oxidase / acyl-CoA oxidase\" \"acyl-CoA oxidase\" \"acyl-CoA oxidase\" \"acyl-CoA oxidase\")","a 2,3,4-saturated fatty acyl CoA","+","OXYGEN-MOLECULE","-->","a <i>trans</i>-2-enoyl-CoA","+","HYDROGEN-PEROXIDE"]
["SUCCINATE-DEHYDROGENASE-UBIQUINONE-RXN","1.3.5.1","(\"SDH1\" \"SDH2\" \"SDH3-2\" \"SDH3-1\" \"SDH4\" \"SDH5\" \"SDH6\" \"SDH7-1\" \"SDH7-2\" \"SDH8\" \"SDHB\" \"SDHA\" \"SDHD\" \"SDHC\" \"sdhA\" \"sdhB\" \"sdhC\" \"sdhD\")","(\"succinate dehydrogenase\" \"succinate dehydrogenase complex\" \"succinate dehydrogenase\" \"succinate dehydrogenase complex\")","SUC","+","a ubiquinone","<->","a ubiquinol","+","FUM"]
["R601-RXN","1.3.5.4","(\"HP0193\" \"HP0192\" \"HP0191\" \"frdA\" \"frdB\" \"frdC\" \"frdD\")","(\"fumarate reductase\" \"fumarate reductase\")","FUM","+","a menaquinol","-->","a menaquinone","+","SUC"]
["RXN-11356","1.3.5.6","(\"ZDS\" \"ZDS\")","(\"&zeta;-carotene desaturase\" \"&zeta;-carotene desaturase\")","CPD-7526","+","an electron-transfer-related quinone","-->","7,9,9'-<i>cis</i>-neurosporene","+","an electron-transfer-related quinol"]
["RXN-12242","1.3.5.6","(\"ZDS\" \"ZDS\")","(\"&zeta;-carotene desaturase\" \"&zeta;-carotene desaturase\")","CPD-7526","+",2,"an electron-transfer-related quinone","<=>","CPD-7496","+",2,"an electron-transfer-related quinol"]
["1.3.7.5-RXN","1.3.7.5","(\"pcyA\")","(\"phycocyanobilin:ferredoxin oxidoreductase\")","3Z-PHYCOCYANOBILIN","+","an oxidized ferredoxin","<--","BILIVERDINE","+","a reduced ferredoxin"]
["MEPROPCOA-FAD-RXN","1.3.8.-","(\"Acadsb\" \"acdH\")","(\"2-methylacyl-CoA dehydrogenase\" \"2-methylacyl-CoA dehydrogenase\")","ISOBUTYRYL-COA","+","FAD","-->","METHACRYLYL-COA","+","FADH2"]
["ACYLCOADEHYDROG-RXN","1.3.8.-","(\"fadE\")","(\"acyl-CoA dehydrogenase\")","a 2,3,4-saturated fatty acyl CoA","+","an oxidized electron-transfer flavoprotein","-->","a <i>trans</i>-2-enoyl-CoA","+","a reduced electron-transfer flavoprotein"]
["GLUTARYL-COA-DEHYDROGENASE-RXN","1.3.8.-","(\"gcdH\")","(\"glutaconyl-coA decarboxylase / glutaryl-coA dehydrogenase\")","GLUTARYL-COA","+","an oxidized electron-transfer flavoprotein","<=>","CROTONYL-COA","+","CARBON-DIOXIDE","+","a reduced electron-transfer flavoprotein"]
["PROPCOASYN-RXN","1.3.8.-",null,null,"PROPIONYL-COA","+","an oxidized electron-transfer flavoprotein","-->","ACRYLYL-COA","+","a reduced electron-transfer flavoprotein"]
["RXN-12258","1.3.8.2","(\"crtN\")","(\"diapophytoene desaturase\")","<i>all-trans</i>-4,4'-diaponeurosporene","+","FAD","-->","<i>all-trans</i>-4,4'-diapolycopene","+","FADH2"]
["RXN-11915","1.3.99.-","(\"atuD\")","(\"citronellyl-CoA dehydrogenase\")","citronellyll-CoA","+","an oxidized electron acceptor","-->","<i>cis</i>-geranyl-CoA","+","a reduced electron acceptor"]
["CROBETREDUCT-RXN","1.3.99.-","(\"caiA\")","(\"crotonobetainyl-CoA reductase\")","GAMMA-BUTYROBETAINYL-COA","+","an oxidized electron acceptor","<->","CROTONOBETAINYL-COA","+","a reduced electron acceptor"]
["RXN-12748","1.3.99.-","(\"fadE30\" \"fadE30\")","(\"5-hydroxy-3-[(3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>S</i>)-7a-methyl-1,5-dioxo-octahydro-1<i>H</i>-inden-4-yl]propanoyl-CoA dehydrogenase\" \"5-hydroxy-3-[(3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>S</i>)-7a-methyl-1,5-dioxo-octahydro-1<i>H</i>-inden-4-yl]propanoyl-CoA dehydrogenase\")","5-hydroxy-3-[(3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>S</i>)-7a-methyl-1,5-dioxo-octahydro-1<i>H</i>-inden-4-yl]propanoyl-CoA","+","an oxidized electron acceptor","-->","(2<i>E</i>)-3-[(3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>S</i>)-5-hydroxy-7a-methyl-1-oxo-octahydro-1<i>H</i>-inden-4-yl]prop-2-enoyl-CoA","+","a reduced electron acceptor"]
["RXN-11918","1.3.99.-",null,null,"5-methylhex-4-enoyl-CoA","+","an oxidized electron acceptor","-->","(2<i>E</i>)-5-methylhexa-2,4-dienoyl-CoA","+","a reduced electron acceptor"]
["LONG-CHAIN-ACYL-COA-DEHYDROGENASE-RXN","1.3.99.13",null,null,"an acyl-CoA","+","an oxidized electron-transfer flavoprotein","<=>","a 2,3-dehydroacyl-CoA","+","a reduced electron-transfer flavoprotein"]
["CYCLOHEXANONE-DEHYDROGENASE-RXN","1.3.99.14",null,null,"CYCLOHEXANONE","+","an oxidized electron acceptor","<=>","CPD-282","+","a reduced electron acceptor"]
["1.3.99.19-RXN","1.3.99.19",null,null,"QUINOLINE-4-CARBOXYLATE","+","an oxidized electron acceptor","+","WATER","<=>","CPD-11292","+","a reduced electron acceptor"]
["RXN-9403","1.3.99.25",null,"(\"carvon reductase\")","(+)-dihydrocarvone","+","an oxidized electron acceptor","<--","CPD-1089","+","a reduced electron acceptor"]
["RXN-12410","1.3.99.29","(\"crtIa\")","(\"phytoene desaturase\")","CPD-12321","+",2,"an oxidized electron acceptor","<=>","CPD1F-98","+",2,"a reduced electron acceptor"]
["RXN-12413","1.3.99.30","(\"al-1\")","(\"phytoene desaturase (3,4-didehydrolycopene-forming)\")","CPD-12321","+",5,"an oxidized electron acceptor","<=>","<i>all-trans</i>-3,4-didehydrolycopene","+",5,"a reduced electron acceptor"]
["3-OXOSTEROID-1-DEHYDROGENASE-RXN","1.3.99.4",null,null,"a 3-oxosteroid","+","an oxidized electron acceptor","<=>","a 3-oxo-D<SUP>1</SUP>-steroid","+","a reduced electron acceptor"]
["2-FUROYL-COA-DEHYDROGENASE-RXN","1.3.99.8",null,null,"CPD-73","+","an oxidized electron acceptor","+","WATER","<=>","S-5-HYDROXY-2-FUROYL-COA","+","a reduced electron acceptor","+","PROTON"]
["24-DIAMINOPENTANOATE-DEHYDROGENASE-RXN","1.4.1.12","(\"ord\")","(\"2,4-diaminopentanoate dehydrogenase\")","24DINH2-PENTANOATE","+","NAD(P)+","+","WATER","<->","CPD-299","+","AMMONIA","+","NAD(P)H","+",2,"PROTON"]
["LYSINE-DEHYDROGENASE-RXN","1.4.1.15",null,null,"NAD","+","LYS","<=>","DELTA1-PIPERIDEINE-2-CARBOXYLATE","+","AMMONIA","+","NADH","+",3,"PROTON"]
["N-METHYLALANINE-DEHYDROGENASE-RXN","1.4.1.17",null,null,"<i>N</i>-methyl-L-alanine","+","NADP","+","WATER","<=>","METHYLAMINE","+","PYRUVATE","+","NADPH","+","PROTON"]
["PHENYLALANINE-DEHYDROGENASE-RXN","1.4.1.20",null,null,"PHE","+","NAD","+","WATER","<=>","keto-phenylpyruvate","+","AMMONIA","+","NADH","+",2,"PROTON"]
["SERINE-DEHYDROGENASE-RXN","1.4.1.7",null,null,"NAD","+","SER","+","WATER","<=>","AMMONIA","+","NADH","+","OH-PYR","+",2,"PROTON"]
["VALINE-DEHYDROGENASE-NADP%2b-RXN","1.4.1.8",null,null,"NADP","+","VAL","+","WATER","<=>","AMMONIA","+","NADPH","+","2-KETO-ISOVALERATE","+",2,"PROTON"]
["D-ASPARTATE-OXIDASE-RXN","1.4.3.1","(\"DDO\")","(\"D-aspartate oxidase\")","CPD-302","+","OXYGEN-MOLECULE","+","WATER","<=>","AMMONIA","+","HYDROGEN-PEROXIDE","+","OXALACETIC_ACID","+","PROTON"]
["L-LYSINE-OXIDASE-RXN","1.4.3.14",null,"(\"L-lysine &alpha;-oxidase\")","LYS","+","OXYGEN-MOLECULE","+","WATER","-->","AMMONIA","+","HYDROGEN-PEROXIDE","+","2-KETO-6-AMINO-CAPROATE","+","PROTON"]
["RXN-8672","1.4.3.19",null,null,"D-ALANINE","+","WATER","+","OXYGEN-MOLECULE","<=>","PYRUVATE","+","AMMONIA","+","HYDROGEN-PEROXIDE","+","PROTON"]
["ARG-OXIDATION-RXN","1.4.3.2",null,"(\"arginine oxidase\")","ARG","+","OXYGEN-MOLECULE","+","WATER","<->","AMMONIA","+","CPD-824","+","HYDROGEN-PEROXIDE","+","PROTON"]
["1.4.3.20-RXN","1.4.3.20","(\"lodA\")","(\"L-lysine 6-oxidase\")","LYS","+","OXYGEN-MOLECULE","+","WATER","<=>","(<i>S</i>)-2-amino-6-oxohexanoate","+","HYDROGEN-PEROXIDE","+","AMMONIA","+","PROTON"]
["RXN-11784","1.4.3.21",null,null,"CADAVERINE","+","WATER","+","OXYGEN-MOLECULE","<=>","5-aminopentanal","+","AMMONIA","+","HYDROGEN-PEROXIDE","+","PROTON"]
["RXN-10843","1.4.3.23","(\"rebO\")","(\"7-chloro-L-tryptophan oxidase\")","CPD-11751","+","OXYGEN-MOLECULE","-->","CPD-11753","+","HYDROGEN-PEROXIDE"]
["D-AMINO-ACID-OXIDASE-RXN","1.4.3.3","(\"DAO\")","(\"D-amino acid oxidase\")","a D-amino acid","+","OXYGEN-MOLECULE","+","WATER","<=>","AMMONIA","+","HYDROGEN-PEROXIDE","+","a 2-oxo carboxylate","+","PROTON"]
["RXN-10913","1.4.3.4","(\"Maoa\")","(\"monoamine oxidase A\")","CPD-11877","+","WATER","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-11876","+","METHYLAMINE","+","HYDROGEN-PEROXIDE"]
["RXN-1","1.4.3.4","(\"MAOB\")","(\"monoamine oxidase B\")","CPD-569","+","WATER","+","OXYGEN-MOLECULE","-->","CPD-30","+","AMMONIA","+","HYDROGEN-PEROXIDE"]
["ETHANOLAMINE-OXIDASE-RXN","1.4.3.8",null,null,"ETHANOL-AMINE","+","OXYGEN-MOLECULE","+","WATER","<=>","AMMONIA","+","HYDROGEN-PEROXIDE","+","GLYCOLALDEHYDE","+","PROTON"]
["DALADEHYDROG-RXN","1.4.5.-","(\"dadA\")","(\"D-amino acid dehydrogenase\")","an electron-transfer-related quinone","+","D-ALANINE","+","WATER","-->","an electron-transfer-related quinol","+","AMMONIUM","+","PYRUVATE"]
["RXN-11193","1.4.5.1","(\"dadA\" \"dadA\")","(\"D-amino acid dehydrogenase\" \"D-amino acid dehydrogenase\")","a D-amino acid","+","an electron-transfer-related quinone","+","WATER","-->","AMMONIUM","+","a 2-oxo carboxylate","+","an electron-transfer-related quinol"]
["RXN-7563","1.4.99.-","(\"dauA\")","(\"catabolic D-arginine dehydrogenase\")","CPD-220","+","an oxidized electron acceptor","+","WATER","-->","CPD-824","+","AMMONIUM","+","a reduced electron acceptor"]
["RXN0-6367","1.5.1.-","(\"folM\")","(\"dihydromonapterin reductase / dihydrofolate reductase\")","CPD0-2101","+","NADP","<--","CPD-11770","+","NADPH","+","PROTON"]
["RXN-2883","1.5.1.-","(\"mtdA\" \"mtdB\" \"mtdB\")","(\"NAD(P)-dependent methylene H<sub>4</sub>MPT dehydrogenase\" \"methylene tetrahydromethanopterin dehydrogenase\" \"NADP-dependent methylene tetrahydromethanopterin dehydrogenase [multifunctional]\")","NAD(P)+","+","METHYLENETETRAHYDROMETHANOPTERIN","-->","NAD(P)H","+","METHENYLTETRAHYDROMETHANOPTERIN"]
["PYRROLINE-2-CARBOXYLATE-REDUCTASE-RXN","1.5.1.1",null,null,"PRO","+","NAD(P)+","<--","DELTA1-PYRROLINE_2-CARBOXYLATE","+","NAD(P)H","+",2,"PROTON"]
["HYDROXYPYRROLINEDEH-RXN","1.5.1.12",null,"(\"&Delta;<sup>1</sup>-pyrroline-3-hydroxy-5-carboxylate dehydrogenase\")","PYRROLINE-HYDROXY-CARBOXYLATE","+","NAD","+",2,"WATER","-->","L-ERYTHRO-4-HYDROXY-GLUTAMATE","+","NADH","+","PROTON"]
["EPHEDRINE-DEHYDROGENASE-RXN","1.5.1.18",null,null,"NAD","+","(-)-ephedrine","<=>","NADH","+","CPD-2221","+","PROTON"]
["D-NOPALINE-DEHYDROGENASE-RXN","1.5.1.19","(\"noxA\" \"noxB\")","(\"nopaline oxidase\")","an oxidized electron acceptor","+","CPD-308","+","WATER","-->","a reduced electron acceptor","+","2-KETOGLUTARATE","+","ARG"]
["RXN-8166","1.5.1.21","(\"dpkA\")","(\"&Delta;<sup>1</sup>-piperideine-2-carboxylate reductase\")","L-PIPECOLATE","+","NADP","<--","DELTA1-PIPERIDEINE-2-CARBOXYLATE","+","NADPH","+",2,"PROTON"]
["BETA-ALANOPINE-DEHYDROGENASE-RXN","1.5.1.26",null,null,"NAD","+","CPD-311","+","WATER","+",2,"PROTON","<=>","NADH","+","PYRUVATE","+","B-ALANINE"]
["1.5.1.31-RXN","1.5.1.31",null,null,"R-CANADINE","+",2,"NADP","<=>","BERBERINE","+",2,"NADPH","+","PROTON"]
["1.5.1.32-RXN","1.5.1.32",null,"(\"vomilenine reductase\")","NADP","+","12-DIHYDROVOMILENINE","<--","NADPH","+","VOMILENINE","+","PROTON"]
["RXN-8506","1.5.1.37","(\"tftC\" \"rebF\")","(\"flavin reductase Reb F\" \"NADH:flavin adenine dinucleotide oxidoreductase\" \"flavin:NADH reductase\" \"3-hydroxy-9,10-seconandrost-1,3,5(10)-triene-9,17-dione 4-hydroxylase reductase component\" \"styrene monooxygenase reductase component\" \"3-hydroxy-9,10-seconandrost-1,3,5(10)-triene-9,17-dione 4-hydroxylase reductase component\")","FADH2","+","NAD","<--","FAD","+","NADH","+","PROTON"]
["RXN-9510","1.5.1.42","(\"ntaB\" \"tftC\" \"fre\")","(\"FMN reductase (NADH)\" \"NADH:flavin adenine dinucleotide oxidoreductase\" \"nitrilotriacetate monooxygenase component B\" \"aquacobalamin reductase / FMN reductase\" \"riboflavin reductase [NAD(P)H] / FMN reductase\")","FMNH2","+","NAD","<=>","FMN","+","NADH","+",2,"PROTON"]
["1.5.1.9-RXN","1.5.1.9","(\"AASS\")","(\"saccharopine dehydrogenase / lysine-ketoglutarate reductase\" \"saccharopine dehydrogenase / L-lysine-&alpha;-ketoglutarate reductase\")","L-saccharopine","+","NAD","+","WATER","-->","GLT","+","(<i>S</i>)-2-amino-6-oxohexanoate","+","NADH","+","PROTON"]
["RXN-10461","1.5.3.-",null,null,"SPERMIDINE","+","WATER","+","OXYGEN-MOLECULE","<=>","PUTRESCINE","+","CPD-6082","+","HYDROGEN-PEROXIDE"]
["RXN-9275","1.5.3.12",null,"(\"dihydrobenzophenanthridine oxidase\")","DIHYDROCHELIRUBINE","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-9893","+","HYDROGEN-PEROXIDE"]
["RXN-6421","1.5.3.14","(\"BPAO2\" \"MPAO\")","(\"polyamine oxidase (propane-1,3-diamine forming)\" \"polyamine oxidase (propane-1,3-diamine forming)\")","SPERMINE","+","OXYGEN-MOLECULE","+","WATER","-->","CPD-6121","+","CPD-313","+","HYDROGEN-PEROXIDE"]
["POLYAMINE-OXIDASE-RXN","1.5.3.16","(\"PAO1\")","(\"spermine oxidase\")","N1-ACETYLSPERMINE","+","OXYGEN-MOLECULE","+","WATER","<=>","CPD-568","+","CPD-6082","+","HYDROGEN-PEROXIDE"]
["RXN-9015","1.5.3.16","(\"SMOX\" \"PAO1\" \"PAO4\")","(\"spermine oxidase\" \"spermine oxidase\" \"polyamine oxidase 1 (spermidine-forming)\")","SPERMINE","+","OXYGEN-MOLECULE","+","WATER","-->","SPERMIDINE","+","CPD-6082","+","HYDROGEN-PEROXIDE"]
["RXN-10744","1.5.3.18","(\"fap2\")","(\"L-saccharopine oxidase\")","L-saccharopine","+","OXYGEN-MOLECULE","+","WATER","<=>","(<i>S</i>)-2-amino-6-oxohexanoate","+","GLT","+","HYDROGEN-PEROXIDE"]
["R-6-HYDROXYNICOTINE-OXIDASE-RXN","1.5.3.6","(\"6-hdno\")","(\"D-6-hydroxynicotine oxidase\")","R-6-HYDROXYNICOTINE","+","OXYGEN-MOLECULE","+","WATER","-->","CPD-107","+","HYDROGEN-PEROXIDE"]
["DIMETHYLGLYCINE-DEHYDROGENASE-RXN","1.5.8.-","(\"Dmgdh\")","(\"dimethylglycine dehydrogenase, mitochondrial\")","DIMETHYL-GLYCINE","+","an oxidized electron-transfer flavoprotein","+","WATER","-->","SARCOSINE","+","FORMALDEHYDE","+","a reduced electron-transfer flavoprotein"]
["SARCOSINE-DEHYDROGENASE-RXN","1.5.8.-","(\"SarDH\")","(\"sarcosine dehydrogenase\" \"sarcosine dehydrogenase\" \"sarcosine dehydrogenase\")","SARCOSINE","+","an oxidized electron-transfer flavoprotein","+","WATER","-->","GLY","+","FORMALDEHYDE","+","a reduced electron-transfer flavoprotein"]
["MERMBARK-RXN","1.5.99.-","(\"mer\")","(\"F<SUB>420</SUB>-dependent methylene-H<SUB>4</SUB>SPT reductase\")","CPD-9","+","an oxidized factor F<sub>420</sub>","<->","CPD-10","+","a reduced cofactor F<sub>420</sub>"]
["RXN-4661","1.5.99.12","(\"CKX1\" \"CKX2\" \"CKX3\" \"CKX4\")","(\"cytokinin oxidase\" \"cytokinin oxidase\" \"cytokinin oxidase\" \"cytokinin oxidase\")","CPD-4210","+","FAD","+","WATER","-->","ADENINE","+","CPD-4483","+","FADH2"]
["RXN-11185","1.5.99.13","(\"dpdh\")","(\"D-proline dehydrogenase\")","D-PROLINE","+","an oxidized electron acceptor","<=>","DELTA1-PYRROLINE_2-CARBOXYLATE","+","a reduced electron acceptor","+","PROTON"]
["L-PIPECOLATE-DEHYDROGENASE-RXN","1.5.99.3",null,null,"L-PIPECOLATE","+","an oxidized electron acceptor","<=>","(<i>S</i>)-2,3,4,5-tetrahydropiperidine-2-carboxylate","+","a reduced electron acceptor","+","PROTON"]
["RXN-821","1.5.99.8","(\"put1\" \"PRODH\" \"POX2\" \"POX1\" \"putA\")","(\"fused PutA DNA-binding transcriptional repressor / proline dehydrogenase / 1-pyrroline-5-carboxylate dehydrogenase\" \"proline dehydrogenase 1\" \"proline dehydrogenase 2\" \"mitochondrial proline dehydrogenase 1\" \"proline dehydrogenase\")","PRO","+","an oxidized electron acceptor","<->","L-DELTA1-PYRROLINE_5-CARBOXYLATE","+","a reduced electron acceptor","+","PROTON"]
["RXN-11195","1.6.2.2","(\"CYB5R3\" \"Cyb5r3\")","(\"NADH-cytochrome <i>b<sub>5</sub></i> reductase\" \"NADH-cytochrome b5 reductase 3\")",2,"a ferrihemoglobin","+","NADH","-->",2,"a ferrohemoglobin","+","NAD"]
["RXN-10745","1.6.3.1",null,null,"NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","<=>","NAD(P)+","+","HYDROGEN-PEROXIDE"]
["RXN0-5388","1.6.5.-","(\"nuoA\" \"nuoH\" \"nuoJ\" \"nuoK\" \"nuoL\" \"nuoM\" \"nuoN\" \"nuoG\" \"nuoF\" \"nuoE\" \"nuoI\" \"nuoC\" \"nuoB\")","(\"NADH:ubiquinone oxidoreductase I\")","NADH","+","a menaquinone","+","PROTON","-->","a menaquinol","+","NAD"]
["NADH-DEHYDROG-A-RXN","1.6.5.3","(\"at5g37510\" \"at5g08530\" \"at2g20360\" \"at4g02580\" \"TYKY\" \"at5g11770\" \"at5g67590\" \"at2g33220\" \"at3g03100\" \"at3g12260\" \"at2g02050\" \"at4g16450\" \"at2g47690\" \"at3g08610\" \"at5g52840\" \"NAD9\" \"at1g49140\" \"NAD7\" \"NAD5b\" \"NAD5a\" \"NAD5c\" \"NAD1b\" \"NAD1a\" \"at3g47930\" \"at5g66510\" \"at1g47260\" \"at3g48680\" \"at5g63510\" \"at3g57785\" \"at2g42310\" \"at2g27730\" \"at2g31490\" \"at4g20150\" \"ndhA\" \"ndhB\" \"ndhC\" \"ndhE\" \"ndhG\" \"ndhL\" \"ndhN\" \"ndhM\" \"ndhK\" \"ndhJ\" \"ndhI\" \"ndhH\" \"ndhF1\" \"ndhD1\" \"cupS\" \"cupA\" \"ndhF3\" \"ndhD3\" \"nuoA\" \"nuoH\" \"nuoJ\" \"nuoK\" \"nuoL\" \"nuoM\" \"nuoN\" \"nuoG\" \"nuoF\" \"nuoE\" \"nuoI\" \"nuoC\" \"nuoB\")","(\"NADH:ubiquinone oxidoreductase I\" \"NDH-1S\" \"NDH-1L\" \"NDH-1M\" \"NADH-ubiquinone oxidoreductase\")","NADH","+","a ubiquinone","+","PROTON","-->","NAD","+","a ubiquinol"]
["QOR-RXN","1.6.5.5","(\"qor\")","(\"quinone oxidoreductase\")","NADPH","+","a quinone","<->","NADP","+","a semiquinone"]
["NIRBD-RXN","1.6.6.-",null,null,"NITRITE","+",3,"NADH","+",3,"PROTON","<=>","AMMONIUM","+",3,"NAD","+",2,"OH"]
["TMAOREDUCT-RXN","1.6.6.9",null,"(\"trimethylamine N-oxide reductase II\")","TRIMENTHLAMINE-N-O","+","NADH","+",2,"PROTON","-->","TRIMETHYLAMINE","+","NAD","+","WATER"]
["R364-RXN","1.7.1.-","(\"pnbA\")","(\"4-nitrobenzoate reductase\")","CPD-704","+",2,"NAD(P)H","+",2,"PROTON","-->","CPD-705","+",2,"NAD(P)+","+","WATER"]
["1.7.1.12-RXN","1.7.1.12",null,null,"NAD(P)+","+","2-ACETAMIDOFLUORENE","+","WATER","<=>","NAD(P)H","+","N-HYDROXY-2-ACETAMIDOFLUORENE","+","PROTON"]
["RXN0-6377","1.7.1.4","(\"nit-6\" \"nirD\" \"nirB\")","(\"nitrite reductase\" \"assimilatory nitrite reductase\")","NITRITE","+",3,"NAD(P)H","+",5,"PROTON","-->","AMMONIUM","+",3,"NAD(P)+","+",2,"WATER"]
["NITRITREDUCT-RXN","1.7.1.4",null,null,3,"NAD(P)+","+","NH4OH","+","WATER","<=>",3,"NAD(P)H","+","NITRITE","+",4,"PROTON"]
["1.7.1.9-RXN","1.7.1.9",null,null,"4-HYDROXYAMINOQUINOLINE-N-OXIDE","+",2,"NAD(P)+","+","WATER","<=>","4-NITROQUINOLINE-N-OXIDE","+",2,"NAD(P)H","+",2,"PROTON"]
["1.7.2.2-RXN","1.7.2.2","(\"nrfA\")","(\"nitrite reductase (dissimilatory)\")","AMMONIA","+",6,"an oxidized cytochrome <i>c</i>","+",2,"WATER","<--","NITRITE","+",6,"a reduced cytochrome <i>c</i>","+",7,"PROTON"]
["R204-RXN","1.7.3.-","(\"xenB\" \"xenA\")","(\"nitroglycerin reductase\" \"nitroglycerin reductase\")",2,"CPD-144","+","NADPH","+","PROTON","-->",2,"NITRITE","+","CPD-146","+","CPD-147","+","NADP"]
["R201-RXN","1.7.3.-","(\"xenB\" \"xenA\")","(\"nitroglycerin reductase\" \"nitroglycerin reductase\")","CPD-143","+","NADPH","-->","NITRITE","+","NADP","+","CPD-145"]
["ACETYLINDOXYL-OXIDASE-RXN","1.7.3.2",null,null,"N-ACETYLINDOXYL","+","OXYGEN-MOLECULE","<=>","N-ACETYLISATIN","+","WATER"]
["RXN-11236","1.7.5.1",null,null,"an electron-transfer-related quinol","+","nitrate<SUB>[in]</SUB>","-->","an electron-transfer-related quinone","+","nitrite<SUB>[in]</SUB>","+","H<SUB>2</SUB>O<SUB>[in]</SUB>"]
["RXN-12643","1.7.9.-","(\"norC\" \"norB\")","(\"nitric oxide reductase\")",2,"NITRIC-OXIDE","+","a reduced pseudoazurin","+",2,"PROTON","-->","NITROUS-OXIDE","+",2,"an oxidized pseudoazurin","+","WATER"]
["HYDROXYLAMINE-REDUCTASE-RXN","1.7.99.1","(\"hcp\")","(\"hybrid-cluster protein\")","AMMONIA","+","an oxidized electron acceptor","+","WATER","<--","a reduced electron acceptor","+","HYDROXYLAMINE"]
["RXN-701","1.8.1.-",null,null,"PAPS","+","NADPH","<=>","3-5-ADP","+","SO3","+","NADP","+","PROTON"]
["1.8.1.12-RXN","1.8.1.12","(\"TPR\")","(\"trypanothione reductase\")","NADP","+","TRYPANOTHIONE","<=>","NADPH","+","TRYPANOTHIONE-DISULFIDE","+","PROTON"]
["SULFITE-REDUCT-RXN","1.8.1.2","(\"met10\" \"met5\" \"cysJ\" \"cysI\")","(\"sulfite reductase\" \"sulfite reductase\")",3,"NADP","+","HS","+",3,"WATER","<->","SO3","+",3,"NADPH","+",5,"PROTON"]
["HYPOTAURINE-DEHYDROGENASE-RXN","1.8.1.3",null,"(\"hypotaurine dehydrogenase\")","NAD","+","HYPOTAURINE","+","WATER","-->","NADH","+","TAURINE","+","PROTON"]
["1.8.1.4-RXN","1.8.1.4","(\"Synpcc7942_1198\" \"lpd\")","(\"lipoamide dehydrogenase\" \"dihydrolipoamide dehydrogenase\")","[protein] <i>N<sup>6</sup></i>-(dihydrolipoyl)lysine","+","NAD","<=>","a lipoyl-carrier protein","+","NADH","+","PROTON"]
["1.6.4.4-RXN","1.8.1.8",null,null,"a protein dithiol","+","NAD(P)+","<=>","a protein disulfide","+","NAD(P)H","+","PROTON"]
["RXN-9763","1.8.2.4","(\"ddhA\" \"ddhB\" \"ddhC\")","(\"dimethylsulfide dehydrogenase\")","dimethyl sulfide","+",2,"an oxidized cytochrome <i>c</i><sub>2</sub>","+","WATER","-->","DMSO","+",2,"a reduced cytochrome <i>c</i><sub>2</sub>"]
["SULFITE-OXIDASE-RXN","1.8.3.1","(\"SUOX\" \"SOX\")","(\"sulfite oxidase\" \"sulfite oxidase\")","SO3","+","OXYGEN-MOLECULE","+","WATER","-->","HYDROGEN-PEROXIDE","+","SULFATE"]
["RXN-11623","1.8.3.6","(\"FCLY\")","(\"farnesylcysteine lyase\")","<i>S</i>-(2<i>E</i>,6<i>E</i>)-farnesyl-L-cysteine","+","OXYGEN-MOLECULE","+","WATER","-->","(2<i>E</i>,6<i>E</i>)-farnesal","+","CYS","+","HYDROGEN-PEROXIDE"]
["1.8.4.12-RXN","1.8.4.12","(\"msrB\")","(\"methionine sulfoxide reductase B\")","a [protein]-L-methionine","+","an oxidized thioredoxin","+","WATER","<=>","a protein-L-methionine-(<i>R</i>)-<i>S</i>-oxide","+","a reduced thioredoxin"]
["PRODISULFREDUCT-RXN","1.8.4.2",null,null,2,"GLUTATHIONE","+","a protein disulfide","<=>","OXIDIZED-GLUTATHIONE","+","a protein dithiol"]
["1.8.4.3-RXN","1.8.4.3",null,null,"OXIDIZED-GLUTATHIONE","+","CO-A","<=>","GLUTATHIONE","+","CPD-322"]
["RXN-12721","1.8.4.9",null,null,"SELENITE","+","AMP","+","OXIDIZED-GLUTATHIONE","+","PROTON","<--","adenosine 5'-phosphoselenate","+",2,"GLUTATHIONE"]
["SULFITE-REDUCTASE-FERREDOXIN-RXN","1.8.7.1","(\"SIR\")","(\"sulfite reductase\")","HS","+",3,"an oxidized ferredoxin","+",3,"WATER","<--","SO3","+",3,"a reduced ferredoxin","+",8,"PROTON"]
["RXN-11922","1.8.99.1","(\"dsrA\" \"dsrB\" \"dsrA\" \"dsrB\" \"dsvA\" \"dsvB\")","(\"dissimilatory sulfite reductase\" \"dissimilatory sulfite reductase\" \"dissimilatory sulfite reductase\" \"dissimilatory sulfite reductase\")","[DsrC] persulfide","+",3,"WATER","<--","SO3","+","a DsrC sulfur carrier protein"]
["RXN-11944","1.8.99.1","(\"dsrA\" \"dsrB\")","(\"dissimilatory sulfite reductase\")","[DsrC] persulfide","+",3,"WATER","-->","SO3","+","a DsrC protein with an intramolecular disulfide bond"]
["IRON--CYTOCHROME-C-REDUCTASE-RXN","1.9.99.1",null,null,"FE+3","+","a reduced cytochrome <i>c</i>","<=>","FE+2","+","an oxidized cytochrome <i>c</i>"]
["RXN-10114","1.97.1.-","(\"cprA\")","(\"<i>ortho</i>-chlorophenol reductive dehalogenase\")","CPD-10865","+","a reduced electron acceptor","<=>","CPD-10866","+","CL-","+","an oxidized electron acceptor"]
["RNTRACTIV-RXN","1.97.1.-","(\"nrdG\")","(\"ribonucleoside triphosphate reductase activase\")","S-ADENOSYLMETHIONINE","+","an inactive ribonucleoside triphosphate reductase","<->","CH33ADO","+","an active ribonucleoside triphosphate reductase","+","MET"]
["TCEREDCHLOR-RXN","1.97.1.-","(\"tceA\" \"pceA\" \"pceA\" \"pceC\")","(\"trichloroethene reductive dehalogenase [multifunctional]\" \"tetrachloroethene-reductive dehalogenase\" \"tetrachloroethene dehalogenase\" \"dichloroethene-reductive dehalogenase / trichloroethene-reductive dehalogenase\")","TRICHLOROETHENE","+","a reduced electron acceptor","-->","DICHLOROETHENE","+","CL-","+","an oxidized electron acceptor","+","PROTON"]
["1.97.1.1-RXN","1.97.1.1","(\"clrA\" \"clrB\" \"clrC\")","(\"chlorate reductase\")","CHLORATE","+","a reduced electron acceptor","-->","CHLORITE","+","an oxidized electron acceptor","+","WATER","+","PROTON"]
["RXN-12035","1.97.1.11","(\"DIO3\" \"Dio1\")","(\"type I iodothyronine deiodinase\" \"type III iododthyronine deiodinase\")","CPD-11396","+","a reduced electron acceptor","-->","3-monoiodothyronine","+","an oxidized electron acceptor","+","CPD-387","+","PROTON"]
["RXN-8269","1.97.1.3","(\"psrA\" \"psrB\" \"psrC\")","(\"polysulfide reductase\" \"sulfide dehydrogenase\")","S<sub>n</sub><sup>2-</sup>","+","a reduced electron acceptor","-->","S<sub>(n-1)</sub><sup>2-</sup>","+","HS","+","an oxidized electron acceptor"]
["H2SOXIREDPYRO-RXN","1.97.1.3","(\"sreA\" \"sreB\" \"sreC\")","(\"sulfur reductase\" \"H<SUB>2</SUB>:sulfur oxidoreductase\")","S<sup>0</sup>","+","HYDROGEN-MOLECULE","-->","HS"]
["RXN-9315","2.1.1.-","(\"AB061863\")","(\"coclaurine N-methyltransferase\")","CPD-9935","+","S-ADENOSYLMETHIONINE","-->","CPD-9936","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-11358","2.1.1.-","(\"AT4G26420\" \"AT5G56300\")","(\"gibberellin carboxyl methyltransferase\" \"gibberellin carboxyl methyltransferase\")","CPD1F-134","+","S-ADENOSYLMETHIONINE","-->","CPD-12331","+","ADENOSYL-HOMO-CYS"]
["RXN-11384","2.1.1.-","(\"AT5G56300\")","(\"gibberellin carboxyl methyltransferase\")","CPD-6224","+","S-ADENOSYLMETHIONINE","-->","CPD-12350","+","ADENOSYL-HOMO-CYS"]
["RXN-6464","2.1.1.-","(\"BANMT1\")","(\"&beta;-alanine <i>N</i>-methyltransferase\")","CPD-6142","+","S-ADENOSYLMETHIONINE","-->","CPD-6181","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN1G-3667","2.1.1.-","(\"cmaA2\" \"Rv0161\")","(\"trans-delta20-39-hydroxy-40-methyl-C60:1-[acp] oxidoreductase [multifunctional]\" \"cyclopropane mycolic acid synthase 2\")","a trans-delta20-39-hydroxy-40-methyl-C60:1-[acp]","-->","a trans-keto-C61-meroacyl-[acp]"]
["RXN-12013","2.1.1.-","(\"dhpI\")","(\"phosphonate O-methyltransferase\")","desmethyl dehydrophos","+","S-ADENOSYLMETHIONINE","-->","dehydrophos","+","ADENOSYL-HOMO-CYS"]
["RXN-9574","2.1.1.-","(\"FaOMT\")","(\"DMMF:SAM-O-methyltransferase\")","CPD-10211","+","S-ADENOSYLMETHIONINE","-->","CPD-10214","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-8686","2.1.1.-","(\"HvCOMT\")","(\"N-methyl-3-aminomethylindole N-methyltransferase [multifunctional]\")","CPD-8913","+","S-ADENOSYLMETHIONINE","-->","CPD-8914","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN1G-3232","2.1.1.-","(\"mmaA1\")","(\"Methoxy mycolic Acid Synthase 1\")","a cis-delta19-37-hydroxy-38-methyl-C57:1-[acp]","-->","a trans-delta18-37-hydroxy-38-methyl-C58:1-[acp]"]
["RXN1G-2527","2.1.1.-","(\"mmaA4\")","(\"Methoxymycolic Acid Synthase 4\")","a cis,cis-delta19-37-C56:2-[acp]","-->","a cis-delta19-37-hydroxy-38-methyl-C57:1-[acp]"]
["RXN-12931","2.1.1.-","(\"mtmC\")","(\"D-olivose 4-ketoreductase\")","S-ADENOSYLMETHIONINE","+","dTDP-4-oxo-2,6-dideoxy-&alpha;-D-glucose","-->","ADENOSYL-HOMO-CYS","+","dTDP-4-dehydro-3-<i>C</i>-methyl-2,6-dideoxy-&alpha;-D-glucose","+","PROTON"]
["RXN-8239","2.1.1.-","(\"nBMT\")","(\"bixin methyltransferase / norbixin methyltransferase\")","CPD-7972","+","S-ADENOSYLMETHIONINE","-->","CPD-7973","+","ADENOSYL-HOMO-CYS"]
["RXN-8262","2.1.1.-","(\"OMT1\")","(\"flavonol 3'-<i>O</i>-methyltransferase [multifunctional]\")","quercetin","+","S-ADENOSYLMETHIONINE","-->","CPD-8004","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN1G-297","2.1.1.-","(\"pks13\")","(\"Pks13\")","a <i>trans</i>-keto-meroacyl-AMP","+","CPD1G-332","-->","a trans-keto-meroacyl-[pks13-n-ppb]","+","a 2-carboxyl-cerotoyl-[pks13-c-ppb]","+","AMP","+","CO-A"]
["RXN1G-697","2.1.1.-","(\"pks13\")","(\"Pks13\")","a cis-methoxy-meroacyl-[pks13-n-ppb]","-->","a cis-methoxy-meroacyl-[pks13-ks]"]
["RXN1G-891","2.1.1.-","(\"pks13\")","(\"Pks13\")","a trans-keto-meroacyl-[pks13-ks]","+","a 2-carboxyl-cerotoyl-[pks13-c-ppb]","-->","a 3-oxo-C87-trans-keto-mycolate-[pks13-c-ppb]","+","CARBON-DIOXIDE"]
["RXN1G-576","2.1.1.-","(\"pks13\")","(\"Pks13\")","an &alpha;-meroacyl-[pks13-n-ppb]","-->","an &alpha;-meroacyl-[pks13-ks]"]
["RXN0-6731","2.1.1.-","(\"rsmJ\")","(\"16S rRNA m<sup>2</sup>G1516 methyltransferase\")","guanine<sup>1516</sup> in 16S rRNA","+","S-ADENOSYLMETHIONINE","-->","<i>N</i><sup>2</sup>-methylguanine<sup>1516</sup> in 16S rRNA","+","ADENOSYL-HOMO-CYS"]
["RXN-2542","2.1.1.-","(\"VTE3\" \"sll0418\")","(\"2-methyl-6-phytyl-1,4-benzoquinone methyltransferase [multifunctional]\" \"2-methyl-6-solanyl-1,4-benzoquinone methyltransferase [multifunctional]\")","2-methyl-6-phytyl-1,4-benzoquinol","+","S-ADENOSYLMETHIONINE","-->","2,3-dimethyl-6-phytyl-1,4-benzoquinol","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-4181","2.1.1.-",null,"(\"C4-demethylase\")","CPD-4101","+","a demethylated methyl acceptor","+","PROTON","<=>","EPISTEROL","+","a methylated methyl acceptor"]
["RXN-7061","2.1.1.-",null,"(\"DIBOA/DIMBOA-glucoside 4-<i>O</i>-methyltransferase\")","DIMBOA-&beta;-D-glucoside","+","S-ADENOSYLMETHIONINE","<=>","HMDBOA-glucoside","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-2081","2.1.1.-",null,"(\"pectin methyltransferase\" \"homogalacturonan methyltransferase\")","a homogalacturonan","+","S-ADENOSYLMETHIONINE","-->","methylesterified 1,4-&alpha;-D-galacturonosyl","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN0-5311","2.1.1.-",null,null,"an rRNA","+","S-ADENOSYLMETHIONINE","<=>","rRNA containing 2-methyladenine","+","ADENOSYL-HOMO-CYS"]
["RXN0-5437","2.1.1.-",null,null,"an rRNA","+","S-ADENOSYLMETHIONINE","<=>","rRNA containing <i>N</i><sup>6</sup>,<i>N</i><sup>6</sup>-dimethyladenine","+","ADENOSYL-HOMO-CYS"]
["RXN-9373","2.1.1.-",null,null,"CPD-9981","+","S-ADENOSYLMETHIONINE","-->","7-DEOXYLOGANIN","+","ADENOSYL-HOMO-CYS"]
["RXN-12889","2.1.1.-",null,null,"S-ADENOSYLMETHIONINE","+","an N-terminal-(A/P/S)PK-[protein]","<=>","ADENOSYL-HOMO-CYS","+","an N terminal <i>N</i>-methyl-(A/P/S)PK-[protein]"]
["MMUM-RXN","2.1.1.10","(\"AT3g63250\" \"AT3g25900\" \"SMT\" \"HMT1\" \"mmuM\")","(\"homocysteine methyltransferase\" \"homocysteine methyltransferase\" \"selenocysteine methyltransferase / homocysteine S-methyltransferase\" \"homocysteine S-methyltransferase\" \"homocysteine S-methyltransferase\")","CPD-397","+","HOMO-CYS","-->",2,"MET","+","PROTON"]
["MACROCIN-O-METHYLTRANSFERASE-RXN","2.1.1.101",null,null,"MACROCIN","+","S-ADENOSYLMETHIONINE","<=>","ADENOSYL-HOMO-CYS","+","TYLOSIN","+","PROTON"]
["RXN-5643","2.1.1.103","(\"NMT 1\" \"PEAMT\")","(\"phosphoethanolamine N-methyltransferase\" \"phosphoethanolamine N-methyltransferase\")","CPD-5441","+","S-ADENOSYLMETHIONINE","-->","PHOSPHORYL-CHOLINE","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["UROPORIIIMETHYLTRANSA-RXN","2.1.1.107","(\"cobA\" \"corA\" \"cysG\" \"cysG\")","(\"uroporphyrin III C-methyltransferase [multifunctional]\" \"uroporphyrinogen-III (<i>C</i><sup>7</sup>)-methyltransferase [multifunctional]\" \"uroporphyrinogen-III <i>C</i>-methyltransferase\" \"uroporphyrin-III methyltransferase\")","S-ADENOSYLMETHIONINE","+","UROPORPHYRINOGEN-III","<->","ADENOSYL-HOMO-CYS","+","CPD-9038","+","PROTON"]
["RXN-MG-PROTOPORPHYRIN-METHYLESTER-SYN","2.1.1.11","(\"CHLM\" \"bchM\")","(\"magnesium protoporphyrin IX methyltransferase\" \"magnesium protoporphyrin IX methyltransferase\")","MG-PROTOPORPHYRIN","+","S-ADENOSYLMETHIONINE","-->","ADENOSYL-HOMO-CYS","+","MG-PROTOPORPHYRIN-MONOMETHYL-ESTER"]
["RXN-9501","2.1.1.110","(\"omtA\")","(\"<i>O</i>-methyltransferase II\")","CPD-4587","+","S-ADENOSYLMETHIONINE","-->","CPD-4588","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-9281","2.1.1.114","(\"Coq3\")","(\"3-demethylubiquinone-9 3-<i>O</i>-methyltransferase [multifunctional]\")","3,4-dihydroxy-5-<i>all-trans</i>-nonaprenylbenzoate","+","S-ADENOSYLMETHIONINE","-->","3-methoxy-4-hydroxy-5-<i>all-trans</i>-nonaprenylbenzoate","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-11757","2.1.1.114",null,null,"a 3,4-dihydroxy-5-<i>all-trans</i>-polyprenylbenzoate","+","S-ADENOSYLMETHIONINE","<=>","a 3-methoxy-4-hydroxy-5-<i>all-trans</i>-polyprenylbenzoate","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["2.1.1.119-RXN","2.1.1.119",null,"(\"10-hydroxydihydrosanguinarine-10-O-methyltransferase\")","10-HYDROXYDIHYDROSANGUINARINE","+","S-ADENOSYLMETHIONINE","-->","ADENOSYL-HOMO-CYS","+","DIHYDROCHELIRUBINE","+","PROTON"]
["METHIONINE-S-METHYLTRANSFERASE-RXN","2.1.1.12","(\"MMT\" \"MMT1\")","(\"methionine <i>S</i>-methyltransferase\" \"methionine S-methyltransferase / selenomethionine Se-methyltransferase\")","MET","+","S-ADENOSYLMETHIONINE","-->","ADENOSYL-HOMO-CYS","+","CPD-397"]
["2.1.1.123-RXN","2.1.1.123",null,null,"a [cytochrome <i>c</i>]-methionine","+","S-ADENOSYLMETHIONINE","<=>","ADENOSYL-HOMO-CYS","+","a [cytochrome <i>c</i>]-<i>S</i>-methyl-methionine"]
["2.1.1.126-RXN","2.1.1.126",null,null,"S-ADENOSYLMETHIONINE","+","[myelin basic protein]-L-arginine","<=>","ADENOSYL-HOMO-CYS","+","[myelin basic protein]-<i>N</i><sup>&omega;</sup>-methyl-arginine"]
["HOMOCYSMETB12-RXN","2.1.1.13","(\"Mtr\" \"metH\" \"MTR\" \"metH\")","(\"cobalamin-dependent methionine synthase\" \"5-methyltetrahydrofolate--homocysteine methyltransferase\" \"cob(I)alamin-dependent methionine synthase\" \"methionine synthase\")","HOMO-CYS","+","5-METHYL-THF","-->","MET","+","THF"]
["2.1.1.130-RXN","2.1.1.130","(\"cobI\")","(\"precorrin-2 (<i>C</i><sup>20</sup>)-methyltransferase\")","DIHYDROSIROHYDROCHLORIN","+","S-ADENOSYLMETHIONINE","<->","ADENOSYL-HOMO-CYS","+","CPD-642","+","PROTON"]
["2.1.1.133-RXN","2.1.1.133","(\"cobM\")","(\"precorrin-4 (<i>C</i><sup>11</sup>)-methyltransferase\")","S-ADENOSYLMETHIONINE","+","CPD-651","<->","ADENOSYL-HOMO-CYS","+","CPD-662","+","PROTON"]
["HOMOCYSMET-RXN","2.1.1.14","(\"met6\" \"StMS1\" \"AtMS1\" \"AtMS2\" \"metE\" \"metE\" \"metE\" \"metE\")","(\"cobalamin-independent homocysteine transmethylase\" \"cobalamin-independent homocysteine transmethylase\" \"cobalamin-independent methionine synthase\" \"methionine synthase\" \"methionine synthase\" \"methionine synthase\" \"methionine synthase\" \"homocysteine methyltransferase\")","HOMO-CYS","+","CPD-1302","<->","MET","+","tetrahydropteroyl tri-L-glutamate"]
["2.1.1.142-RXN","2.1.1.142",null,null,"CYCLOARTENOL","+","S-ADENOSYLMETHIONINE","<=>","24R-24-METHYLCYCLOARTA-825-DIEN-3-BET","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["2.1.1.143-RXN","2.1.1.143","(\"SMT2\" \"SMT3\" \"OJ1119_B04.1\" \"AF042332\")","(\"24-methylenesterol <i>C</i>-methyltransferase\" \"24-methylenesterol <i>C</i>-methyltransferase\" \"sterol methyltransferase\" \"sterol methyltransferase\")","CPD-4101","+","S-ADENOSYLMETHIONINE","-->","CPD-4124","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["2.1.1.147-RXN","2.1.1.147",null,null,"S-ADENOSYLMETHIONINE","+","PALMATINE","+",2,"NADPH","<=>","ADENOSYL-HOMO-CYS","+","CORYDALINE","+",2,"NADP"]
["RXN-8451","2.1.1.149","(\"CrOMT2\")","(\"myricetin <i>O</i>-methyltransferase\")","MYRICETIN","+","S-ADENOSYLMETHIONINE","-->","CPD-8605","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-6241","2.1.1.150",null,null,"S-ADENOSYLMETHIONINE","+","a 7-hydroxyisoflavone","<=>","ADENOSYL-HOMO-CYS","+","a 7-methoxyisoflavone"]
["RXN-8760","2.1.1.151","(\"cbiL\")","(\"cobalt-sirohydrochlorin (<i>C</i><sup>20</sup>)-methyltransferase [multifunctional]\")","S-ADENOSYLMETHIONINE","+","CPD-9039","-->","ADENOSYL-HOMO-CYS","+","CPD-9040","+","PROTON"]
["2.1.1.155-RXN","2.1.1.155",null,null,"S-ADENOSYLMETHIONINE","+","CPD1F-90","<=>","ADENOSYL-HOMO-CYS","+","CPD-7252","+","PROTON"]
["RXN-7596","2.1.1.158","(\"CmXRS1\" \"CaXMT1\")","(\"7-methylxanthosine synthase\" \"7-methylxanthosine synthase\")","XANTHOSINE","+","S-ADENOSYLMETHIONINE","-->","7-METHYLXANTHOSINE","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["2.1.1.161-RXN","2.1.1.161",null,null,"S-ADENOSYLMETHIONINE","+","DIMETHYL-GLYCINE","<=>","ADENOSYL-HOMO-CYS","+","BETAINE","+","PROTON"]
["RXN-9679","2.1.1.162",null,"(\"glycine/sarcosine/<i>N,N</i>-dimethylglycine methyltransferase\")","S-ADENOSYLMETHIONINE","+","SARCOSINE","-->","ADENOSYL-HOMO-CYS","+","DIMETHYL-GLYCINE","+","PROTON"]
["RXN-9205","2.1.1.163",null,"(\"S-adenosylmethionine:2-demethylmenaquinone methyltransferase\")","CPD-12118","+","S-ADENOSYLMETHIONINE","-->","CPD-12126","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-9361","2.1.1.163",null,null,"CPD-12119","+","S-ADENOSYLMETHIONINE","-->","CPD-12127","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-11241","2.1.1.165","(\"BMCT\" \"hmt\")","(\"halide ion methyltransferase\" \"S-adenosylmethionine: halide ion methyltransferase\" \"methyl halide transferase\")","S-ADENOSYLMETHIONINE","+","CPD-387","-->","ADENOSYL-HOMO-CYS","+","methyl iodide"]
["RXN-11267","2.1.1.165","(\"BMCT\" \"hmt\")","(\"S-adenosyl-L-methionine:halide/bisulfide methyltransferase\" \"S-adenosylmethionine: halide ion methyltransferase\" \"methyl halide transferase\")","S-ADENOSYLMETHIONINE","+","CL-","-->","ADENOSYL-HOMO-CYS","+","CPD-845"]
["RXN-11583","2.1.1.169","(\"OMT2\")","(\"flavonoid O-methyltransferase\")","S-ADENOSYLMETHIONINE","+","3'-<i>O</i>-methyltricetin","-->","ADENOSYL-HOMO-CYS","+","3',5'-<i>O</i>-dimethyltricetin","+","PROTON"]
["RXN-11578","2.1.1.170","(\"rsmG\")","(\"16S rRNA m<sup>7</sup>G527 methyltransferase\")","S-ADENOSYLMETHIONINE","+","guanine<sup>527</sup> in 16S rRNA","-->","ADENOSYL-HOMO-CYS","+","N<sup>7</sup>-methylguanine<sup>527</sup> in 16S rRNA"]
["RXN-11606","2.1.1.175",null,null,"S-ADENOSYLMETHIONINE","+","3'-<i>O</i>-methyltricetin","<=>","ADENOSYL-HOMO-CYS","+","3',5'-<i>O</i>-dimethyltricetin","+","PROTON"]
["RXN-11590","2.1.1.175",null,null,"tricetin","+",2,"S-ADENOSYLMETHIONINE","<=>","3',5'-<i>O</i>-dimethyltricetin","+",2,"ADENOSYL-HOMO-CYS","+",2,"PROTON"]
["POLYSACCHARIDE-O-METHYLTRANSFERASE-RXN","2.1.1.18",null,null,"CPD-8576","+","S-ADENOSYLMETHIONINE","<=>","ADENOSYL-HOMO-CYS","+","CPD-8577","+","PROTON"]
["RXN-11597","2.1.1.184",null,null,"S-ADENOSYLMETHIONINE","+","adenine<sup>2085</sup> in 23S rRNA","<=>","ADENOSYL-HOMO-CYS","+","N<sup>6</sup>-dimethyladenine<sup>2085</sup> in 23S rRNA"]
["RXN-11599","2.1.1.188",null,null,"S-ADENOSYLMETHIONINE","+","guanine<sup>748</sup> in 23S rRNA","<=>","ADENOSYL-HOMO-CYS","+","N<sup>1</sup>-methylguanine<sup>748</sup> in 23S rRNA"]
["RXN-11600","2.1.1.189","(\"rlmC\")","(\"23S rRNA m<sup>5</sup>U747 methyltransferase\")","uracil<sup>747</sup> in 23S rRNA","+","S-ADENOSYLMETHIONINE","-->","5-methyluracil<sup>747</sup> in 23S rRNA","+","ADENOSYL-HOMO-CYS"]
["RXN-11598","2.1.1.193","(\"rsmE\")","(\"16S rRNA m<sup>3</sup>U1498 methyltransferase\")","S-ADENOSYLMETHIONINE","+","uracil<sup>1498</sup> in 16S rRNA","-->","ADENOSYL-HOMO-CYS","+","N<sup>3</sup>-methyluracil<sup>1498</sup> in 16S rRNA"]
["RXN-11638","2.1.1.199","(\"rsmH\")","(\"16S rRNA m<sup>4</sup>C1402 methyltransferase\")","S-ADENOSYLMETHIONINE","+","cytidine<sup>1402</sup> in 16S rRNA","-->","ADENOSYL-HOMO-CYS","+","N<sup>4</sup>-methylcytidine<sup>1402</sup>  in 16S rRNA"]
["RXN3O-54","2.1.1.201","(\"COQ5\")","(\"2-hexaprenyl-6-methoxy-1,4-benzoquinol methyltransferase\")","2-methoxy-6-<i>all trans</i>-hexaprenyl-2-methoxy-1,4-benzoquinol","+","S-ADENOSYLMETHIONINE","-->","6-methoxy-3-methyl-2-<i>all-trans</i>-hexaprenyl-1,4-benzoquinol","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["2-OCTAPRENYL-METHOXY-BENZOQ-METH-RXN","2.1.1.201","(\"ubiE\")","(\"bifunctional 2-octaprenyl-6-methoxy-1,4-benzoquinone methylase and S-adenosylmethionine:2-DMK methyltransferase\")","2-methoxy-6-<i>all trans</i>-octaprenyl-2-methoxy-1,4-benzoquinol","+","S-ADENOSYLMETHIONINE","-->","ADENOSYL-HOMO-CYS","+","6-methoxy-3-methyl-2-<i>all-trans</i>-octaprenyl-1,4-benzoquinol","+","PROTON"]
["RXN-11856","2.1.1.202","(\"TRM4\")","(\"multisite-specific tRNA:(cytosine-<i>C</i><sup>5</sup>)-methyltransferase\")","S-ADENOSYLMETHIONINE","+","a cytosine<sup>34</sup> in tRNA precursor","-->","ADENOSYL-HOMO-CYS","+","a 5-methylcytosine<sup>34</sup> in tRNA precursor"]
["RXN-11855","2.1.1.204","(\"TRDMT1\")","(\"RNA (cytosine<sup>38</sup>-C<sup>5</sup>)-methyltransferase\")","a cytosine<sup>38</sup> in tRNA","+","S-ADENOSYLMETHIONINE","<=>","a 5-methylcytosine<sup>38</sup> in tRNA","+","ADENOSYL-HOMO-CYS"]
["RXN-11860","2.1.1.207","(\"trmL\")","(\"tRNA (cytidine/uridine-2'-<i>O</i>)-ribose methyltransferase\")","a cytidine <sup>34</sup> in tRNA","+","S-ADENOSYLMETHIONINE","-->","a 2'-O-methylcytidine<sup>34</sup> in tRNA","+","ADENOSYL-HOMO-CYS"]
["RXN-12227","2.1.1.208","(\"aviRb\")","(\"23S rRNA (uridine<sup>2479</sup>-2'-<i>O</i>)-methyltransferase\")","S-ADENOSYLMETHIONINE","+","a uridine<sup>2479</sup> in 23S rRNA","<=>","ADENOSYL-HOMO-CYS","+","a 2'-<i>O</i>-methyluridine<sup>2479</sup> in 23S rRNA"]
["RXN-10669","2.1.1.210","(\"crtF\" \"crtF\")","(\"1-hydroxy-carotenoid methylase\" \"hydroxyneurosporene methyltransferase\")","CPD-11464","+","S-ADENOSYLMETHIONINE","-->","CPD-11468","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-12372","2.1.1.213","(\"PAB1283\")","(\"tRNA (guanine<sup>10</sup>-N<sup>2</sup>)-dimethyltransferase\")","an <i>N</i><sup>2</sup>-methylguanine<sup>10</sup> in tRNA","+","S-ADENOSYLMETHIONINE","<=>","<i>N</i><sup>2</sup>-dimethylguanine<sup>10</sup> in tRNA","+","ADENOSYL-HOMO-CYS"]
["RXN-12378","2.1.1.215","(\"trm1\")","(\"tRNA (guanine<sup>26</sup>-<i>N<sup>2</sup></i>guanine<sup>27</sup>-<i>N<sup>2</sup></i>)-dimethyltransferase\")","guanine<sup>26</sup>/guanine<sup>27</sup> in tRNA","+","S-ADENOSYLMETHIONINE","<=>","<i>N</i><sup>2</sup>-methylguanine<sup>26</sup>/guanine<sup>27</sup> in tRNA","+","ADENOSYL-HOMO-CYS"]
["RXN-12382","2.1.1.215","(\"trm1\")","(\"tRNA (guanine<sup>26</sup>-<i>N<sup>2</sup></i>guanine<sup>27</sup>-<i>N<sup>2</sup></i>)-dimethyltransferase\")","guanine<sup>26</sup>/guanine<sup>27</sup> in tRNA","+",4,"S-ADENOSYLMETHIONINE","<=>","<i>N</i><sup>2</sup>-dimethylguanine<sup>26</sup>/<i>N</i><sup>2</sup>-dimethylguanine<sup>27</sup>","+",4,"ADENOSYL-HOMO-CYS"]
["RXN-12471","2.1.1.218","(\"TK0422\" \"Saci_1677\")","(\"tRNA (adenine<sup>9</sup>-<i>N</i><sup>1</sup>)-methyltransferase\" \"tRNA (guanine<sup>9</sup>/adenine<sup>9</sup>-<i>N</i><sup>1</sup>)-methyltransferase\")","adenine<sup>9</sup> in tRNA","+","S-ADENOSYLMETHIONINE","<=>","N<sup>1</sup>-methyladenine<sup>9</sup> in tRNA","+","ADENOSYL-HOMO-CYS"]
["RXN-12466","2.1.1.220","(\"GCD10\" \"GCD14\")","(\"tRNA (adenine<sup>58</sup>-<i>N</i><sup>1</sup>)-methyltransferase\")","adenine<sup>58</sup> in tRNA","+","S-ADENOSYLMETHIONINE","-->","ADENOSYL-HOMO-CYS","+","N<sup>1</sup>-methyladenine<sup>58</sup> in tRNA"]
["RXN-12160","2.1.1.222",null,null,"a 3-(<i>all-trans</i>-polyrenyl)benzene-1,2-diol","+","S-ADENOSYLMETHIONINE","<=>","a 2-methoxy-6-(<i>all-trans</i>-polyprenyl)phenol","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-12480","2.1.1.223","(\"yfiC\")","(\"tRNA m<sup>6</sup>A37 methyltransferase\")","S-ADENOSYLMETHIONINE","+","adenine<sup>37</sup> in tRNA<sub>1</sub><sup>val</sup>","<=>","ADENOSYL-HOMO-CYS","+","<i>N</i><sup>6</sup>-methyladenine<sup>37</sup> in tRNA<sub>1</sub><sup>val</sup>"]
["RXN-12463","2.1.1.226","(\"tlyA\")","(\"16S rRNA (cytidine<sup>1409</sup>-2'-<i>O</i>)-methyltransferase [multifunctional]\")","cytidine<sup>1920</sup> in 23S rRNA","+","S-ADENOSYLMETHIONINE","<=>","2'-<i>O</i>-methylcytidine<sup>1920</sup> in 23S rRNA","+","ADENOSYL-HOMO-CYS"]
["RXN-7777","2.1.1.231",null,"(\"flavanone 4'-O-methyltransferase\")","(2<i>S</i>)-naringenin","+","S-ADENOSYLMETHIONINE","-->","CPD-7080","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-12772","2.1.1.235",null,null,2,"S-ADENOSYLMETHIONINE","+","dTDP-3-amino-3,6-dideoxy-&alpha;-D-glucopyranose","<=>",2,"ADENOSYL-HOMO-CYS","+","dTDP-D-mycaminose","+",2,"PROTON"]
["RXN-12773","2.1.1.236",null,null,2,"S-ADENOSYLMETHIONINE","+","dTDP-3-amino-3,6-dideoxy-&alpha;-D-galactopyranose","<=>",2,"ADENOSYL-HOMO-CYS","+","dTDP-D-ravidosamine","+",2,"PROTON"]
["TYRAMINE-N-METHYLTRANSFERASE-RXN","2.1.1.27",null,null,"TYRAMINE","+","S-ADENOSYLMETHIONINE","<=>","ADENOSYL-HOMO-CYS","+","CPD-391","+","PROTON"]
["2.1.1.34-RXN","2.1.1.34","(\"trmH\")","(\"tRNA (Gm18) 2'-O-methyltransferase\")","a guanosine<sup>18</sup> in tRNA","+","S-ADENOSYLMETHIONINE","<=>","a 2'-O-methylguanosine<sup>18</sup>","+","ADENOSYL-HOMO-CYS"]
["DNA-CYTOSINE-5--METHYLTRANSFERASE-RXN","2.1.1.37","(\"Dnmt1\" \"dcm\")","(\"DNA-cytosine methyltransferase\" \"DNA (cytosine-5) methyltransferase\")","a DNA cytosine","+","S-ADENOSYLMETHIONINE","<=>","a DNA 5-methylcytosine","+","ADENOSYL-HOMO-CYS"]
["MYO-INOSITOL-1-O-METHYLTRANSFERASE-RXN","2.1.1.39",null,null,"S-ADENOSYLMETHIONINE","+","MYO-INOSITOL","<=>","ADENOSYL-HOMO-CYS","+","CPD-1701","+","PROTON"]
["RXN-12616","2.1.1.42","(\"<i>SOMT-9</i>\")","(\"luteolin O-methyltransferase\")","5734-TETRAHYDROXYFLAVONE","+","S-ADENOSYLMETHIONINE","-->","ADENOSYL-HOMO-CYS","+","574-TRIHYDROXY-3-METHOXYFLAVONE","+","PROTON"]
["RXN-3645","2.1.1.46",null,"(\"isoflavone-4'-O-methyltransferase\")","CPD-3141","+","S-ADENOSYLMETHIONINE","-->","BIOCHANIN-A","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["AMINE-N-METHYLTRANSFERASE-RXN","2.1.1.49","(\"INMT\")","(\"indolethylamine N-methyltransferase\")","an amine","+","S-ADENOSYLMETHIONINE","<=>","ADENOSYL-HOMO-CYS","+","A-METHYLATED-AMINE"]
["RXN66-82","2.1.1.49","(\"INMT\")","(\"indolethylamine N-methyltransferase\")","NICOTINE","+","S-ADENOSYLMETHIONINE","-->","CPD-3183","+","ADENOSYL-HOMO-CYS"]
["DEOXYCYTIDYLATE-C-METHYLTRANSFERASE-RXN","2.1.1.54",null,null,"DCMP","+","5,10-methylenetetrahydrofolate","<=>","CPD-399","+","7,8-dihydrofolate monoglutamate"]
["RXN-10909","2.1.1.6","(\"Comt\" \"COMT\")","(\"catechol O-methyltransferase, membrane-bound form\" \"catechol <i>O</i>-methyltransferase\")","L-EPINEPHRINE","+","S-ADENOSYLMETHIONINE","-->","CPD-11877","+","ADENOSYL-HOMO-CYS","+",2,"PROTON"]
["RXN-10906","2.1.1.6","(\"COMT\")","(\"catechol O-methyltransferase, membrane-bound form\")","NOREPINEPHRINE","+","S-ADENOSYLMETHIONINE","-->","CPD-11875","+","ADENOSYL-HOMO-CYS","+",2,"PROTON"]
["RXN-10914","2.1.1.6",null,null,"CPD-11878","+","S-ADENOSYLMETHIONINE","-->","CPD-11497","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["2.1.1.61-RXN","2.1.1.61",null,null,"a tRNA","+","S-ADENOSYLMETHIONINE","<=>","ADENOSYL-HOMO-CYS","+","tRNA containing 5-methylaminomethyl-2-thiouridylate"]
["RXN-9237","2.1.1.64","(\"COQ3\")","(\"mitochondrial polyprenyldihydroxybenzoate methyltransferase\")","CPD-9873","+","S-ADENOSYLMETHIONINE","-->","CPD-9958","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["2.1.1.66-RXN","2.1.1.66",null,null,"an rRNA","+","S-ADENOSYLMETHIONINE","<=>","ADENOSYL-HOMO-CYS","+","2'-<i>O</i>-methyladenosine-containing rRNA"]
["THIOPURINE-S-METHYLTRANSFERASE-RXN","2.1.1.67",null,null,"a thiopurine","+","S-ADENOSYLMETHIONINE","<=>","ADENOSYL-HOMO-CYS","+","a thiopurine S-methylether"]
["RXN-8448","2.1.1.69",null,null,"S-ADENOSYLMETHIONINE","+","a 5-hydroxyfurocoumarin","<=>","ADENOSYL-HOMO-CYS","+","a 5- methoxyfurocoumarin"]
["2.1.1.71-RXN","2.1.1.71","(\"Pemt\" \"OPI3\" \"pmtX1\")","(\"phosphatidyl-<i>N</i>-dimethylethanolamine <i>N</i>-methyltransferase [multifunctional]\" \"phospholipid methyltransferase\" \"phosphatidylethanolamine <i>N</i>-methyltransferase\" \"phosphatidyl-N-methylethanolamine N-methyltransferase\" \"phosphatidyl-N-methylethanolamine N-methyltransferase\")","a phosphatidyl-<i>N</i>-methylethanolamine","+","S-ADENOSYLMETHIONINE","-->","a phosphatidyl-<i>N</i>-dimethylethanolamine","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["2.1.1.74-RXN","2.1.1.74",null,null,"a tRNA uridine<sup>54</sup>","+","FADH2","+","5,10-methylenetetrahydrofolate","<=>","a 5-methyluridine<sup>54</sup> in tRNA","+","FAD","+","THF"]
["2.1.1.77-RXN","2.1.1.77","(\"pcm\")","(\"L-isoaspartate protein carboxylmethyltransferase type II\")","S-ADENOSYLMETHIONINE","+","a [protein]-L-&beta;-isoaspartate","-->","ADENOSYL-HOMO-CYS","+","a protein L-&beta;-isoaspartate &alpha;-methyl ester","+","PROTON"]
["HISTAMINE-N-METHYLTRANSFERASE-RXN","2.1.1.8","(\"Hnmt\" \"HNMT\")","(\"histamine <em>N</em>-methyltransferase\" \"histamine <i>N</i>-methyltransferase\")","HISTAMINE","+","S-ADENOSYLMETHIONINE","-->","ADENOSYL-HOMO-CYS","+","N-METHYL-HISTAMINE","+","PROTON"]
["2.1.1.85-RXN","2.1.1.85",null,null,"S-ADENOSYLMETHIONINE","+","a [protein]-L-histidine","<=>","ADENOSYL-HOMO-CYS","+","a protein <i>N<sup>&tau;</sup></i>-methyl-histidine"]
["THIOL-S-METHYLTRANSFERASE-RXN","2.1.1.9",null,"(\"thiol S-methyltransferase\" \"thiol methyltransferase\" \"thiol methyltransferase\" \"thiol methyltransferase\")","a thiol","+","S-ADENOSYLMETHIONINE","-->","ADENOSYL-HOMO-CYS","+","a methyl thioether","+","PROTON"]
["RXN-8095","2.1.1.90","(\"mtaB\")","(\"methanol-5-hydroxybenzimidazolylcobamide Co-methyltransferase\")","METOH","+","a [Co(I) methanol-specific corrinoid protein]","-->","a [methyl-Co(III) methanol-specific corrinoid protein]","+","WATER"]
["RXN-2562","2.1.1.95","(\"G-TMT\" \"slr0089\")","(\"tocopherol methyltransferase\" \"&delta;-tocopherol methyltransferase / &gamma;-tocopherol methyltransferase\")","DELTA-TOCOPHEROL","+","S-ADENOSYLMETHIONINE","-->","BETA-TOCOPHEROL","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-11370","2.1.1.98","(\"DPH5\")","(\"diphthine synthase\")","2-3-CARBOXY-3-AMINOPROPYL-L-HISTIDINE","+","S-ADENOSYLMETHIONINE","-->","2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L-","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["THMPT-SER-RXN","2.1.2.-",null,null,"GLY","+","METHYLENETETRAHYDROMETHANOPTERIN","+","WATER","<=>","SER","+","THMPT"]
["GCVT-RXN","2.1.2.10","(\"AMT\" \"gcvT\")","(\"aminomethyltransferase\" \"aminomethyltransferase\")","a [glycine-cleavage complex H protein] <i>N<sup>6</sup></i>-(aminomethyldihydrolipoyl)lysine","+","THF","-->","a [glycine-cleavage complex H protein] <i>N<sup>6</sup></i>-(dihydrolipoyl)lysine","+","AMMONIA","+","5,10-methylenetetrahydrofolate"]
["GART-RXN","2.1.2.2","(\"ade8\" \"purN\")","(\"phosphoribosylglycinamide formyltransferase 1\" \"phosphoribosylglycinamide formyltransferase\")","5-PHOSPHO-RIBOSYL-GLYCINEAMIDE","+","10-FORMYL-THF","<->","5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE","+","THF","+","PROTON"]
["2.1.2.8-RXN","2.1.2.8",null,null,"DCMP","+","5,10-methylenetetrahydrofolate","+","WATER","<=>","DEOXY-HYDROXYMETHYLCYTIDINE-PHOSPHATE","+","THF"]
["RXN-9778","2.1.3.11","(\"argF'\")","(\"<i>N</i>-succinylornithine carbamoyltransferase\")","CARBAMOYL-P","+","N2-SUCCINYLORNITHINE","<=>","Pi","+","CPD-10483","+","PROTON"]
["ASPCARBTRANS-RXN","2.1.3.2","(\"pyrBI\" \"CAD\" \"pyrB\" \"pyrI\")","(\"aspartate transcarbamylase\" \"CAD protein\" \"aspartate transcarbamylase\")","L-ASPARTATE","+","CARBAMOYL-P","<->","CARBAMYUL-L-ASPARTATE","+","Pi","+","PROTON"]
["RXN-8810","2.1.3.7","(\"cmcH\")","(\"3-hydroxymethylcephem <i>O</i>-carbamoyltransferase\")","DEACETYLCEPHALOSPORIN-C","+","CARBAMOYL-P","-->","CPD-9124","+","Pi"]
["2.1.4.2-RXN","2.1.4.2","(\"strB1\")","(\"L-arginine:inosamine-phosphate amidinotransferase\")","ARG","+","CPD-180","-->","CPD-7167","+","L-ORNITHINE"]
["2TRANSKETO-RXN","2.2.1.1","(\"tktA\" \"tktA\" \"tktB\" \"tktA\")","(\"transketolase I\" \"transketolase II\" \"transketolase\" \"transketolase\")","ERYTHROSE-4P","+","XYLULOSE-5-PHOSPHATE","<->","FRUCTOSE-6P","+","GAP"]
["TRANSALDOL-RXN","2.2.1.2","(\"talB\")","(\"transaldolase B\")","GAP","+","D-SEDOHEPTULOSE-7-P","<->","FRUCTOSE-6P","+","ERYTHROSE-4P"]
["2-HYDROXY-3-OXOADIPATE-SYNTHASE-RXN","2.2.1.5","(\"Rv1248c\")","(\"2-hydroxy-3-oxoadipate synthase\")","2-KETOGLUTARATE","+","GLYOX","+","PROTON","<=>","CPD-621","+","CARBON-DIOXIDE"]
["2.5.1.64-RXN","2.2.1.9","(\"menD\" \"menD\" \"menD\" \"menD\")","(\"2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase\" \"2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase\" \"2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase\" \"2-oxoglutarate decarboxylase [multifunctional]\" \"2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase\")","ISOCHORISMATE","+","2-KETOGLUTARATE","+","PROTON","-->","CPD-9924","+","CARBON-DIOXIDE"]
["RXN-12361","2.3.1.-","(\"AT2G04540\")","(\"&beta;-ketoacyl-ACP synthase\")",2,"a malonyl-[acp]","-->","an acetoacetyl-[acp]","+",2,"CARBON-DIOXIDE","+","a holo-[acp]"]
["RXN-11257","2.3.1.-","(\"At2G19070\")","(\"spermidine hydroxycinnamoyl transferase\")",3,"P-COUMAROYL-COA","+","SPERMIDINE","-->","CPD-12212","+",3,"CO-A","+",3,"PROTON"]
["RXN-8458","2.3.1.-","(\"BAS\" \"PKS4\")","(\"benzalacetone synthase\" \"benzalacetone synthase\" \"benzalacetone synthase\")","P-COUMAROYL-COA","+","MALONYL-COA","+","WATER","+","PROTON","-->","CPD-8636","+",2,"CARBON-DIOXIDE","+",2,"CO-A"]
["RXN-7826","2.3.1.-","(\"CHS\" \"VPS\")","(\"phlorisobutyrophenone synthase / phlorisovalerophenone synthase\" \"naringenin chalcone synthase\")","ISOVALERYL-COA","+",3,"MALONYL-COA","+",2,"PROTON","<=>","CPD-7147","+",3,"CARBON-DIOXIDE","+",4,"CO-A"]
["RXN-11225","2.3.1.-","(\"CURS3\")","(\"curcumin synthase\")","CPD-12180","+","P-COUMAROYL-COA","+","WATER","-->","CPD-12187","+","CARBON-DIOXIDE","+",2,"CO-A"]
["RXN-12668","2.3.1.-","(\"CUS\")","(\"curcuminoid synthase\")","P-COUMAROYL-COA","+","CPD0-2106","+","WATER","-->","p-coumaroylhexanoylmethane","+","CARBON-DIOXIDE","+",2,"CO-A"]
["RXN-11221","2.3.1.-","(\"DCS\")","(\"diketide-CoA synthase\")","FERULOYL-COA","+","MALONYL-COA","+","PROTON","-->","CPD-12180","+","CARBON-DIOXIDE","+","CO-A"]
["RXN-7697","2.3.1.-","(\"FAE1\" \"KCS1\" \"CER6\" \"FAE1\")","(\"3-ketoacyl-CoA synthase\" \"3-ketoacyl-CoA synthase\" \"3-ketoacyl-CoA synthase\" \"3-ketoacyl-CoA synthase\")","a long-chain 2,3,4-saturated fatty acyl CoA","+","MALONYL-COA","-->","a long-chain 3-oxoacyl-CoA","+","CARBON-DIOXIDE","+","CO-A"]
["RXN-10060","2.3.1.-","(\"fas\")","(\"enoyl-[acp] reductase\")","a 3-oxo-cerotoyl-[acp]","+","NADPH","-->","a (R)-3-hydroxycerotoyl-[acp]","+","NADP"]
["RXN1G-508","2.3.1.-","(\"fas\")","(\"enoyl-[acp] reductase\")","a 3-oxo-lignoceroyl-[acp]","+","NADPH","-->","a (R)-3-hydroxylignoceroyl-[acp]","+","NADP"]
["RXN1G-488","2.3.1.-","(\"fas\")","(\"enoyl-[acp] reductase\")","a trans-docos-2-enoyl-[acp]","+","NADH","-->","a behenoyl-[acp]","+","NAD"]
["RXN1G-574","2.3.1.-","(\"fas\")","(\"enoyl-[acp] reductase\")","an arachidoyl-[acp]","+","CO-A","-->","CPD1G-567","+","a holo-[acp]"]
["RXN1G-1633","2.3.1.-","(\"fbpA\" \"fbpB\" \"fbpC\")","(\"antigen 85C\" \"antigen 85B\" \"antigen 85A\")","a mycobacterial arabinogalactan","+","CPD1G-1344","-->","CPD1G-1531","+","TREHALOSE"]
["RXN1G-1634","2.3.1.-","(\"fbpA\" \"fbpB\" \"fbpC\")","(\"antigen 85C\" \"antigen 85B\" \"antigen 85A\")","a mycobacterial arabinogalactan","+","CPD1G-1345","-->","CPD1G-1532","+","TREHALOSE"]
["FTRMBARK-RXN","2.3.1.-","(\"ftr\")","(\"formylmethanofuran:H<SUB>4</SUB>SPT formyltransferase\")","CPD-22","+","methanofuran","+",4,"PROTON","<->","formyl-methanofuran","+","CPD-8"]
["PALMITOTRANS-RXN","2.3.1.-","(\"lpxP\")","(\"palmitoleoyl acyltransferase\")","a palmitoleoyl-[acp]","+","KDO2-LIPID-IVA","<->","KDO2-PALMITOLEOYL-LIPID-IVA","+","a holo-[acp]"]
["RXN-12914","2.3.1.-","(\"oleA3\" \"oleA2\" \"oleA1\")","(\"8,8a-deoxyoleandolide synthase\")","ACETYL-COA","+",6,"D-METHYL-MALONYL-COA","+",6,"NADPH","+",12,"PROTON","-->","8,8a-deoxyoleandolide","+",6,"CARBON-DIOXIDE","+",6,"NADP","+",7,"CO-A","+","WATER"]
["RXN-10687","2.3.1.-","(\"OLS\")","(\"olivetol synthase\")","HEXANOYL-COA","+",3,"MALONYL-COA","+",3,"PROTON","-->","CPD-11505","+",4,"CARBON-DIOXIDE","+",4,"CO-A"]
["RXN-7645","2.3.1.-","(\"PDCHSX\" \"PSCHS\" \"SbCHS2\")","(\"chalcone synthase\" \"chalcone synthase\" \"pinocembrin chalcone synthase\")",3,"MALONYL-COA","+","CINNAMOYL-COA","+",3,"PROTON","-->","CPD-6993","+",3,"CARBON-DIOXIDE","+",4,"CO-A"]
["RXN-7997","2.3.1.-","(\"PfAT208\")","(\"anthocyanin 3-aromatic acyltransferase\")","PELARGONIDIN-3-GLUCOSIDE-CMPD","+","CAFFEOYL-COA","-->","CPD-7383","+","CO-A"]
["RXN-10733","2.3.1.-","(\"PKS3\")","(\"aloesone synthase\")",7,"MALONYL-COA","+",6,"PROTON","-->","CPD-11554","+",7,"CARBON-DIOXIDE","+",7,"CO-A","+","WATER"]
["RXN-9591","2.3.1.-","(\"plsY\")","(\"acyl phosphate:glycerol-3-phosphate acyltransferase\")","GLYCEROL-3P","+","an acyl phosphate","-->","a 1-acyl-<i>sn</i>-glycerol-3-phosphate","+","Pi"]
["TDPFUCACTRANS-RXN","2.3.1.-","(\"rffC\")","(\"dTDP-fucosamine acetyltransferase\")","TDP-D-FUCOSAMINE","+","ACETYL-COA","-->","TDP-FUC4NAC","+","CO-A","+","PROTON"]
["RXN-8716","2.3.1.-",null,"(\"&beta;-glucogallin dikisgalloylglucose <i>O</i>-galloyltransferase\")","1-O6-O-DIGALLOYL-BETA-D-GLUCOSE","+","1-O-GALLOYL-BETA-D-GLUCOSE","-->","CPD-8947","+","GLC"]
["RXN-8726","2.3.1.-",null,"(\"&beta;-glucogallin: 3-<i>O</i>-digalloyl-1,2,4,6-tetra-<i>O</i>-galloylglucose 3-<i>O</i>-galloyltransferase\" \"&beta;-glucogallin: hexagalloylglucose 3-<i>O</i>-galloyltransferase\")","CPD-8954","+","1-O-GALLOYL-BETA-D-GLUCOSE","-->","CPD-8957","+","GLC"]
["RXN-8724","2.3.1.-",null,"(\"&beta;-glucogallin: 3-<i>O</i>-trigalloyl-1,2,4,6-tetra-<i>O</i>-galloylglucose <i>O</i>-galloyltransferase\")","CPD-8953","+","1-O-GALLOYL-BETA-D-GLUCOSE","-->","CPD-8955","+","GLC"]
["DIGLUCOACETYL-DOCOSANOATE-ACETYL-RXN","2.3.1.-",null,"(\"acetyl-CoA:13-sophorosyloxydocosanoic acid acetyltransferase\")","DIGLUCOACETYL-DOCOSANOATE","+","ACETYL-COA","-->","DIGLUCODIACETYL-DOCOSANOATE","+","CO-A"]
["RXN-11132","2.3.1.-",null,"(\"ginsenoside &beta;- glucosidase\" \"ginsenosidase\")","CPD-9250","+","WATER","-->","CPD-9249","+","GLC"]
["RXN-8032","2.3.1.-",null,null,"3-OXOPIMELOYL-COA","+","CO-A","-->","GLUTARYL-COA","+","ACETYL-COA"]
["RXN-11921","2.3.1.-",null,null,"5-methyl-3-oxo-4-hexenoyl-CoA","+","CO-A","-->","3-METHYL-CROTONYL-COA","+","ACETYL-COA"]
["HYDROGEN-SULFIDE-S-ACETYLTRANSFERASE-RXN","2.3.1.10",null,null,"HS","+","ACETYL-COA","<=>","CPD-435","+","CO-A","+","PROTON"]
["2.3.1.103-RXN","2.3.1.103",null,"(\"sinapoylglucose:sinapoylglucose <i>O</i>-sinapoyltransferase\" \"sinapoylglucose:sinapoylglucose <i>O</i>-sinapoyltransferase\")",2,"1-O-SINAPOYL-BETA-D-GLUCOSE","-->","12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE","+","GLC"]
["TUBULIN-N-ACETYLTRANSFERASE-RXN","2.3.1.108",null,null,"an [&alpha;-tubuline]-L-lysine","+","ACETYL-COA","<=>","an [&alpha;-tubulin]-N<sup>6</sup>-acetyl-L-lysine","+","CO-A"]
["ARGININE-N-SUCCINYLTRANSFERASE-RXN","2.3.1.109","(\"aruF\" \"aruG\" \"astA\")","(\"arginine succinyltransferase\" \"ornithine succinyltransferase / arginine succinyltransferase\")","ARG","+","SUC-COA","-->","CPD-421","+","CO-A","+","PROTON"]
["RXN-8713","2.3.1.110","(\"THT\")","(\"tyramine N-hydroxycinnamoyltransferase\" \"tyramine N-hydroxycinnamoyltransferase\" \"tyramine N-hydroxycinnamoyltransferase\" \"tyramine hydroxycinnamoyltransferase\")","TYRAMINE","+","CINNAMOYL-COA","-->","CPD-8941","+","CO-A","+","PROTON"]
["2.3.1.114-RXN","2.3.1.114",null,null,"34-DICHLOROANILINE","+","MALONYL-COA","<=>","N-34-DICHLOROPHENYLMALONATE","+","CO-A"]
["RXN-4204","2.3.1.115",null,"(\"isoflavone-7-O-glucoside-6''-O-malonyltransferase\")","CPD-4122","+","MALONYL-COA","+","ATP","+","WATER","-->","CPD-4123","+","AMP","+","PPI","+","CO-A","+","PROTON"]
["RXN-4320","2.3.1.115",null,"(\"isoflavone-7-O-glucoside-6''-O-malonyltransferase\")","CPD-4222","+","MALONYL-COA","+","ATP","+","WATER","-->","CPD-4223","+","AMP","+","PPI","+","CO-A","+","PROTON"]
["2.3.1.118-RXN","2.3.1.118","(\"nhoA\")","(\"N-hydroxyarylamine O-acetyltransferase\")","an <i>N</i>-hydroxy-arylamine","+","ACETYL-COA","<->","an <i>N</i>-acetoxyarylamine","+","CO-A"]
["DIHYDLIPACETRANS-RXN","2.3.1.12",null,null,"ACETYL-COA","+","DIHYDROLIPOAMIDE","<=>","S-ACETYLDIHYDROLIPOAMIDE","+","CO-A"]
["2.3.1.125-RXN","2.3.1.125",null,null,"an acyl-CoA","+","1-<i>O</i>-alkyl-2-acetyl-<i>sn</i>-glycerol","<=>","a 1-<i>O</i>-alkyl-2-acetyl-3-acyl-<i>sn</i>-glycerol","+","CO-A"]
["2.3.1.126-RXN","2.3.1.126",null,null,"THREO-DS-ISO-CITRATE","+","CAFFEOYL-COA","<=>","CPD-162","+","CO-A"]
["2.3.1.130-RXN","2.3.1.130",null,null,"FERULOYL-COA","+","D-GALACTARATE","<=>","CPD-413","+","CO-A"]
["GALACTOLIPID-O-ACYLTRANSFERASE-RXN","2.3.1.134",null,null,2,"a monogalactosyldiacylglycerol","<=>","a mono-&beta;-D-galactosylacylglycerol","+","an acylmono-&beta;-D-galactosyldiacylglycerol"]
["2.3.1.138-RXN","2.3.1.138",null,null,"PUTRESCINE","+","CAFFEOYL-COA","<=>","CPD-411","+","CO-A","+","PROTON"]
["ECDYSONE-O-ACYLTRANSFERASE-RXN","2.3.1.139",null,null,"ECDYSONE","+","PALMITYL-COA","<=>","CPD-429","+","CO-A"]
["GLYCOPROTEIN-O-FATTY-ACYLTRANSFERASE-RXN","2.3.1.142",null,null,"CPD-8582","+","PALMITYL-COA","<=>","CPD-8583","+","CO-A"]
["2.3.1.147-RXN","2.3.1.147",null,null,"ALKYL-SN-GLYCERO-PHOSPHOETHANOLAMINE","+","1-ALKYL-2-ARACHIDONYL-SN-GLYCERO-3-PCHOL","<=>","a 1-alkyl-<i>sn</i>-glycero-3-phosphocholine","+","1-ALKYL-2-ARACHIDONYL-SN-GLYCERO-3-PETH"]
["RXN-1381","2.3.1.15","(\"GPAT2\" \"GPAT8\" \"plsB\")","(\"glycerol-3-phosphate acyltransferase\" \"glycerol-3-phosphate O-acyltransferase\" \"cytoplasmic glycerol-3-phosphate acyltransferase\")","a long-chain acyl-CoA","+","GLYCEROL-3P","-->","a 1-acyl-<i>sn</i>-glycerol-3-phosphate","+","CO-A"]
["2.3.1.150-RXN","2.3.1.150","(\"SALAT\")","(\"salutaridinol-7-O-acetyltransferase\")","SALUTARIDINOL","+","ACETYL-COA","-->","7-O-ACETYLSALUTARIDINOL","+","CO-A"]
["RXN-8233","2.3.1.153","(\"pGAT4\")","(\"anthocyanin 5-aromatic acyltransferase\")","CPD-7139","+","CAFFEOYL-COA","-->","CPD-7960","+","CO-A"]
["2.3.1.156-RXN","2.3.1.156","(\"VPS\" \"CHS\")","(\"naringenin chalcone synthase\" \"phlorisobutyrophenone synthase / phlorisovalerophenone synthase\")","ISOVALERYL-COA","+",3,"MALONYL-COA","+",3,"PROTON","-->","3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN","+",3,"CARBON-DIOXIDE","+",4,"CO-A"]
["2.3.1.159-RXN","2.3.1.159","(\"AIG\" \"Acs2\")","(\"acridone synthase\" \"acridone synthase\")","<i>N</i>-methylanthraniloyl-CoA","+",3,"MALONYL-COA","-->",3,"CARBON-DIOXIDE","+","13-DIHYDROXY-N-METHYLACRIDONE","+",4,"CO-A"]
["RXN-12565","2.3.1.16","(\"bktB\")","(\"&beta;-ketothiolase\" \"&beta;-ketoadipyl CoA thiolase\" \"OPC4-3-ketoacyl-CoA thiolase [multifunctional]\" \"peroxisomal 3-ketoacyl-CoA thiolase\" \"mitochondrial 3-ketoacyl-CoA thiolase\" \"fatty acid oxidation complex, &beta; component\" \"Fad I component of anaerobic fatty acid oxidation complex\")","ACETYL-COA","+","butanoyl-CoA","-->","3-oxohexanoyl-CoA","+","CO-A"]
["RXN0-6512","2.3.1.16","(\"paaJ\" \"paaJ\")","(\"&beta;-ketoadipyl-CoA thiolase\" \"&beta;-ketoadipyl-CoA thiolase\")","3-oxo-5,6-dehydrosuberyl-CoA","+","CO-A","-->","2,3-dehydroadipyl-CoA","+","ACETYL-COA"]
["2.3.1.162-RXN","2.3.1.162","(\"TAT\")","(\"taxadien-5-&alpha;-ol O-acetyltransferase\" \"taxadienol acetyl transferase\")","TAXA-42011-DIEN-5A-OL","+","ACETYL-COA","<->","TAXA-42011-DIEN-5-ALPHA-YL-ACETATE","+","CO-A"]
["2.3.1.165-RXN","2.3.1.165",null,"(\"6-methylsalicylate synthase\")","ACETYL-COA","+",3,"MALONYL-COA","+","NADPH","+",3,"PROTON","<=>","CPD-637","+",3,"CARBON-DIOXIDE","+","NADP","+",4,"CO-A","+","WATER"]
["2.3.1.166-RXN","2.3.1.166","(\"2&alpha;-O-benzoyltransferase\")","(\"taxane 2&alpha;-O-benzoyltransferase\")","10-DEACETYL-2-DEBENZOYLBACCATIN-III","+","BENZOYLCOA","-->","10-DEACETYLBACCATIN-III","+","CO-A"]
["ACETYLSYNCLTH-RXN","2.3.1.169","(\"acsB\" \"acsA\" \"cdhC1\")","(\"&beta; subunit of acetyl-CoA decarbonylase/synthase\" \"carbon monoxide dehydrogenase / acetyl-CoA synthase\")","ACETYL-COA","+","a [Co(I) corrinoid Fe-S protein]","<->","CARBON-MONOXIDE","+","a [methyl-Co(III) corrinoid Fe-S protein]","+","CO-A"]
["2.3.1.171-RXN","2.3.1.171",null,null,"MALONYL-COA","+","an anthocyanidin-3-<i>O</i>-&beta;-D-glucoside","<=>","an anthocyanidin-3-<i>O</i>-(6-<i>O</i>-malonyl-&beta;-D-glucoside)","+","CO-A"]
["RXN-3641","2.3.1.174","(\"pcaF\" \"pcaF\" \"paaJ\" \"paaJ\")","(\"&beta;-ketoadipyl-CoA thiolase\" \"&beta;-ketoadipyl-CoA thiolase\" \"&beta;-ketoadipyl CoA thiolase\" \"&beta;-ketoadipyl CoA thiolase\")","SUC-COA","+","ACETYL-COA","<--","3-KETO-ADIPYL-COA","+","CO-A"]
["RXN-10086","2.3.1.174",null,null,"CPD-9407","+","ACETYL-COA","<--","CPD-10832","+","CO-A"]
["2.3.1.176-RXN","2.3.1.176",null,null,"CPD-202","+","PROPIONYL-COA","<=>","CPD-7257","+","CO-A"]
["RXN1G-1015","2.3.1.179","(\"kasB\")","(\"3-oxoacyl-(acyl carrier protein) synthase II\")","a cis,cis-delta11,29-C48:2-[acp]","+","a malonyl-[acp]","-->","a cis,cis-delta13,31-3-oxo-C50:2-[acp]","+","a holo-[acyl-carrier-protein] synthase","+","CARBON-DIOXIDE"]
["RXN1G-94","2.3.1.179","(\"kasB\")","(\"3-oxoacyl-(acyl carrier protein) synthase II\")","a cis,cis-delta15,33-C52:2-[acp]","+","a malonyl-[acp]","-->","a cis,cis-delta17,35-3-oxo-C54:2-[acp]","+","a holo-[acyl-carrier-protein] synthase","+","CARBON-DIOXIDE"]
["RXN1G-883","2.3.1.179","(\"kasB\")","(\"3-oxoacyl-(acyl carrier protein) synthase II\")","a cis,cis-delta17,29-C48:2-[acp]","+","a malonyl-[acp]","-->","a cis,cis-delta19,31-3-oxo-C50:2-[acp]","+","a holo-[acyl-carrier-protein] synthase","+","CARBON-DIOXIDE"]
["RXN1G-89","2.3.1.179","(\"kasB\")","(\"3-oxoacyl-(acyl carrier protein) synthase II\")","a cis,cis-delta5,17-C36:2-[acp]","+","a malonyl-[acp]","-->","a cis,cis-delta7,19-3-oxo-C38:2-[acp]","+","a holo-[acyl-carrier-protein] synthase","+","CARBON-DIOXIDE"]
["RXN1G-818","2.3.1.179","(\"kasB\")","(\"3-oxoacyl-(acyl carrier protein) synthase II\")","a cis,cis-delta9,27-C46:2-[acp]","+","a malonyl-[acp]","-->","a cis,cis-delta11,29-3-oxo-C48:2-[acp]","+","a holo-[acyl-carrier-protein] synthase","+","CARBON-DIOXIDE"]
["RXN-7743","2.3.1.182","(\"cimA\" \"cimA\")","(\"(R)-citramalate synthase\" \"(R)-citramalate synthase\")","ACETYL-COA","+","PYRUVATE","+","WATER","-->","CPD-31","+","CO-A","+","PROTON"]
["RXN-9382","2.3.1.183","(\"bar\")","(\"demethyl-phosphinothricin <i>N</i>-acetyltransferase\")","phosphinothricin","+","ACETYL-COA","<=>","CPD-9999","+","CO-A","+","PROTON"]
["RXN-10024","2.3.1.184","(\"rhlI\")","(\"acyl-homoserine-lactone synthase\" \"acyl-homoserine-lactone synthase\" \"acyl-homoserine-lactone synthase\" \"acyl-homoserine-lactone synthase\" \"acyl-homoserine-lactone synthase\")","a butyryl-[acp]","+","S-ADENOSYLMETHIONINE","<=>","a holo-[acp]","+","5-METHYLTHIOADENOSINE","+","CPD-10784"]
["RXN-9295","2.3.1.186",null,null,"an acyl-CoA","+","PSEUDOTROPINE","<=>","an <i>O</i>-acylpseudotropine","+","CO-A","+","PROTON"]
["PHOSPHATE-BUTYRYLTRANSFERASE-RXN","2.3.1.19","(\"ptb\")","(\"phosphotransbutyrylase\")","butanoyl-CoA","+","Pi","<->","butanoyl phosphate","+","CO-A"]
["RXN-9718","2.3.1.190","(\"acoB\" \"acoA\" \"acoC\" \"acoL\")","(\"acetoin dehydrogenase complex\")","acetoin","+","NAD","+","CO-A","-->","ACETALD","+","ACETYL-COA","+","NADH","+","PROTON"]
["RXN-11852","2.3.1.195","(\"AT3G03480\")","(\"acetyl CoA:(Z)-3-hexen-1-ol acetyltransferase\")","ACETYL-COA","+","(3Z)-hex-3-en-ol","-->","(3<i>Z</i>)-hex-3-en-1-yl acetate","+","CO-A"]
["CARNITINE-O-PALMITOYLTRANSFERASE-RXN","2.3.1.21","(\"CPT1A\")","(\"carnitine <i>O</i>-palmitoyltransferase 1, liver isoform\")","CARNITINE","+","PALMITYL-COA","<=>","CPD-419","+","CO-A"]
["STEROL-O-ACYLTRANSFERASE-RXN","2.3.1.26",null,null,"an acyl-CoA","+","CHOLESTEROL","<=>","a cholesterol ester","+","CO-A"]
["CORTISOL-O-ACETYLTRANSFERASE-RXN","2.3.1.27",null,null,"CORTISOL","+","ACETYL-COA","<=>","CPD-417","+","CO-A"]
["HOMOSERINE-O-ACETYLTRANSFERASE-RXN","2.3.1.31","(\"met2\" \"metX\" \"metX\")","(\"homoserine <i>O</i>-acetyltransferase\" \"homoserine <i>O</i>-acetyltransferase\" \"homoserine <i>O</i>-acetyltransferase\" \"homoserine <i>O</i>-acetyltransferase\")","HOMO-SER","+","ACETYL-COA","<->","CPD-667","+","CO-A"]
["GLUTAMATE-N-ACETYLTRANSFERASE-RXN","2.3.1.35","(\"argJ\" \"ECM40\")","(\"acetylornithine acetyltransferase\" \"ornithine acetyltransferase / <i>N</i>-acetylglutamate synthase\")","GLT","+","N-ALPHA-ACETYLORNITHINE","-->","ACETYL-GLU","+","L-ORNITHINE"]
["MALONYL-COA-ACP-TRANSACYL-RXN","2.3.1.39","(\"Fab D\" \"FASN\" \"FAS1\" \"fabD\" \"fabD\")","(\"malonyl-CoA-ACP transacylase\" \"malonyl-CoA:ACP transacylase\" \"acyl-carrier-protein S-malonyltransferase\" \"fatty acid synthase, &beta; subunit\" \"fatty acid synthase\" \"[acyl-carrier protein] S-malonyltransferase\")","a holo-[acp]","+","MALONYL-COA","+","PROTON","<->","a malonyl-[acp]","+","CO-A"]
["GLUCOSAMINEPNACETYLTRANS-RXN","2.3.1.4","(\"GNA1\" \"Gnpnat1\" \"GNA\")","(\"glucosamine 6-phosphate <i>N</i>-acetylase\" \"glucosamine-6-phosphate <i>N</i>-acetyltransferase 1\" \"glucosamine-6-phosphate <i>N</i>-acetyltransferase 1\")","D-GLUCOSAMINE-6-P","+","ACETYL-COA","-->","N-ACETYL-D-GLUCOSAMINE-6-P","+","CO-A","+","PROTON"]
["RXN1G-460","2.3.1.41","(\"fabH\")","(\"3-oxoacyl-[acyl carrier protein] synthase III\")","CPD1G-567","+","a malonyl-[acp]","-->","a 3-oxo-behenoyl-[acp]","+","CARBON-DIOXIDE","+","CO-A"]
["RXN-9653","2.3.1.41","(\"FASN\")","(\"fatty acid synthase\")","a dodecanoyl-[acp]","+","MALONYL-COA","+","PROTON","-->","a 3-oxo-myristoyl-[acp]","+","CARBON-DIOXIDE","+","CO-A"]
["RXN1G-324","2.3.1.41","(\"kasA\")","(\"3-oxoacyl-(acyl carrier protein) synthase II\")","a cis-delta13-C32:1-[acp]","+","a malonyl-[acp]","-->","a cis-delta15-3-oxo-C34:1-[acp]","+","a holo-[acyl-carrier-protein] synthase","+","CARBON-DIOXIDE"]
["RXN1G-840","2.3.1.41","(\"kasA\")","(\"3-oxoacyl-(acyl carrier protein) synthase II\")","a cis-delta15-C34:1-[acp]","+","a malonyl-[acp]","-->","a cis-delta17-3-oxo-C36:1-[acp]","+","a holo-[acyl-carrier-protein] synthase","+","CARBON-DIOXIDE"]
["RXN1G-138","2.3.1.41","(\"kasA\")","(\"3-oxoacyl-(acyl carrier protein) synthase II\")","a cis-delta9-C28:1-[acp]","+","a malonyl-[acp]","-->","a cis-delta11-3-oxo-C30:1-[acp]","+","a holo-[acyl-carrier-protein] synthase","+","CARBON-DIOXIDE"]
["RXN-9523","2.3.1.41","(\"KASI\" \"fas\" \"fabB\")","(\"KASI\" \"enoyl-[acp] reductase\" \"3-oxoacyl-[acyl-carrier-protein] synthase I, chloroplastic\")","a hexanoyl-[acp]","+","a malonyl-[acp]","-->","a 3-oxo-octanoyl-[acp]","+","CARBON-DIOXIDE","+","a holo-[acp]"]
["2.3.1.42-RXN","2.3.1.42",null,null,"an acyl-CoA","+","DIHYDROXY-ACETONE-PHOSPHATE","<=>","an acylglycerone phosphate","+","CO-A"]
["2.3.1.43-RXN","2.3.1.43",null,null,"a sterol","+","a phosphatidylcholine","<=>","a 2-lysophosphatidylcholine","+","a steryl-ester"]
["HOMSUCTRAN-RXN","2.3.1.46","(\"metA\")","(\"homoserine <i>O</i>-succinyltransferase\")","HOMO-SER","+","SUC-COA","-->","O-SUCCINYL-L-HOMOSERINE","+","CO-A"]
["ARYLAMINE-N-ACETYLTRANSFERASE-RXN","2.3.1.5",null,null,"an arylamine","+","ACETYL-COA","<=>","N-ACETYLARYLAMINE","+","CO-A"]
["RXN0-5514","2.3.1.51","(\"plsC\")","(\"1-acylglycerol-3-phosphate acyltransferase\" \"lysophosphatidate acyltransferase\" \"1-acylglycerol-3-phosphate O-acyltransferase\")","a 2,3,4-saturated 2-lysophosphatidate","+","a 2,3,4-saturated fatty acyl-[acp]","-->","a 2,3,4-saturated L-phosphatidate","+","a holo-[acp]"]
["2-ACYL2.3.1.15-RXN","2.3.1.52",null,null,"an acyl-CoA","+","a 1-lysophosphatidate","<=>","a 1,2-diacyl-<i>sn</i>-glycerol-3-phosphate","+","CO-A"]
["RXN-9939","2.3.1.57","(\"SAT1\")","(\"spermidine/spermine <i>N<sup>1</sup></i>-acetyltransferase 1\" \"spermidine acetyltransferase\")","SPERMINE","+","ACETYL-COA","-->","N1-ACETYLSPERMINE","+","CO-A","+","PROTON"]
["GENTAMICIN-2-N-ACETYLTRANSFERASE-RXN","2.3.1.59",null,null,"GENTAMICIN-C1A","+","ACETYL-COA","<=>","N2-ACETYLGENTAMICIN-C1A","+","CO-A","+","PROTON"]
["2.3.1.63-RXN","2.3.1.63",null,null,"an acyl-CoA","+","a 1-alkyl-<i>sn</i>-glycero-3-phosphocholine","<=>","a 1-organyl-2-acyl-<i>sn</i>-glycero-3-phosphocholine","+","CO-A"]
["AGMATINE-N4-COUMAROYLTRANSFERASE-RXN","2.3.1.64","(\"ACT\")","(\"agmatine coumaroyltransferase\")","P-COUMAROYL-COA","+","AGMATHINE","-->","N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID","+","CO-A","+","PROTON"]
["GLYCINE-N-CHOLOYLTRANSFERASE-RXN","2.3.1.65","(\"Baat\")","(\"bile acid-CoA:amino acid <i>N</i>-acyltransferase\")","CPD-202","+","GLY","-->","GLYCOCHOLIC_ACID","+","CO-A","+","PROTON"]
["CARNITINE-O-ACETYLTRANSFERASE-RXN","2.3.1.7","(\"Crat\")","(\"carnitine <i>O</i>-acetyltransferase\")","CARNITINE","+","ACETYL-COA","<->","O-ACETYLCARNITINE","+","CO-A"]
["RXNQT-4193","2.3.1.75","(\"AT5G37300\")","(\"wax ester synthase\")","a very long chain alcohol","+","a long-chain acyl-CoA","-->","a wax ester","+","CO-A"]
["RXN-12639","2.3.1.75","(\"atfA\")","(\"wax ester synthase/acyl-CoA diacylglycerol acyltransferase bifunctional enzyme\")","a long-chain acyl-CoA","+","a short-chain alcohol","-->","a long-chain ester","+","CO-A"]
["2.3.1.78-RXN","2.3.1.78",null,null,"&alpha;-D-glucosaminide-[heparan sulfate]","+","ACETYL-COA","<=>","<i>N</i>-acetyl-&alpha;-D-glucosaminide-[heparan sulfate]","+","CO-A"]
["AMINOGLYCOSIDE-N6-ACETYLTRANSFERASE-RXN","2.3.1.82",null,null,"CPD-4822","+","ACETYL-COA","<=>","N6-ACETYLKANAMYCIN-B","+","CO-A","+","PROTON"]
["ALCOHOL-O-ACETYLTRANSFERASE-RXN","2.3.1.84",null,null,"an alcohol","+","ACETYL-COA","<=>","an acetic ester","+","CO-A"]
["FATTY-ACID-SYNTHASE-RXN","2.3.1.85","(\"FASN\")","(\"fatty acid synthase\")","ACETYL-COA","+","n ","MALONYL-COA","+","2n NADPH","+","2n H+","<=>","a long-chain fatty acid","+","n ","CARBON-DIOXIDE","+","2n NADP+","+","(n+1) coenzyme A"]
["RXN1G-4143","2.3.1.86","(\"fadD32\")","(\"acyl-CoA synthetase\")","a trans-keto-C61-meroacyl-[acp]","+","ATP","-->","a <i>trans</i>-keto-meroacyl-AMP","+","ADP","+","Pi","+","a holo-[acp]"]
["PEPTIDE-ALPHA-N-ACETYLTRANSFERASE-RXN","2.3.1.88",null,null,"ACETYL-COA","+","a peptide","<=>","an <i>N</i><sup>&alpha;</sup>-acetyl-peptide","+","CO-A"]
["2.3.1.90-RXN","2.3.1.90",null,"(\"&beta;-glucogallin <i>O</i>-galloyltransferase\")",2,"1-O-GALLOYL-BETA-D-GLUCOSE","-->","1-O6-O-DIGALLOYL-BETA-D-GLUCOSE","+","GLC"]
["2.3.1.91-RXN","2.3.1.91","(\"SNG2\" \"BnSCT\")","(\"sinapoylglucose:choline <i>O</i>-sinapoyltransferase\" \"sinapoylglucose:choline <i>O</i>-sinapoyltransferase\" \"sinapoylglucose:choline <i>O</i>-sinapoyltransferase\" \"sinapoylglucose:choline <i>O</i>-sinapoyltransferase\")","1-O-SINAPOYL-BETA-D-GLUCOSE","+","CHOLINE","-->","O-SINAPOYLCHOLINE","+","GLC"]
["GLYCOPROTEIN-N-PALMITOYLTRANSFERASE-RXN","2.3.1.96",null,null,"a glycoprotein","+","PALMITYL-COA","<=>","a  palmitoylglycoprotein","+","CO-A","+","WATER"]
["RXN-12011","2.3.2.-","(\"dhpH\")","(\"1-amino-2-phosphorylethylphosphonate leucinyltransferase\")","1-amino-2-phosphorylethylphosphonate","+","L-leucyl-tRNA<SUP>leu</SUP>","-->","[1-(2-amino-4-methylpentanamido)ethenyl]phosphonate","+","Pi","+","tRNA<SUP>leu</SUP>"]
["2.3.2.1-RXN","2.3.2.1",null,null,"a D-glutamyl-peptide","+","GLUTAMIDE","<=>","a 5-glutamyl-D-glutamyl-peptide","+","AMMONIA"]
["D-GLUTAMYLTRANSFERASE-RXN","2.3.2.1",null,null,"GLUTAMIDE","+","D-GLT","<=>","AMMONIA","+","GAMMA-GLUTAMYL-D-GLUTAMATE","+","PROTON"]
["2.3.2.13-RXN","2.3.2.13",null,null,"an alkylamine","+","a [protein]-L-glutamine","<=>","AMMONIA","+","a protein-<i>N<sup>5</sup></i>-alkylglutamine"]
["RXN-11296","2.3.2.17","(\"femA\")","(\"<i>N</i>-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-(glycine)-D-alanyl-D-alanine-diphosphoundecaprenyl-<i>N</i>-acetylglucosamine:glycine transferase\")","<i>N</i>-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(<i>N</i><sup>6</sup>-glycyl)-D-alanyl-D-alanine-diphospho-undecaprenyl-<i>N</i>-acetylglucosamine","+",2,"glycyl-tRNA<SUP>gly</SUP>","-->","CPD-12243","+",2,"tRNA<SUP>gly</SUP>"]
["RXN-9157","2.3.2.2",null,"(\"hypoglycin A gamma-glutamyl transpeptidase\")","CPD-9699","+","GLUTATHIONE","-->","CPD-9700","+","CYS-GLY"]
["LYSYLTRANSFERASE-RXN","2.3.2.3","(\"BC1465\")","(\"lysyltransferase\")","an L-1-phosphatidyl-glycerol","+","L-lysyl-tRNA<SUP>lys</SUP>","<=>","3-PHOSPHATIDYL-3-O-L-LYSYLGLYCEROL","+","tRNA<SUP>lys</SUP>"]
["ARGINYLTRANSFERASE-RXN","2.3.2.8",null,null,"a protein","+","L-arginyl-tRNA<SUP>arg</SUP>","<=>","a [protein]-L-arginine","+","tRNA<SUP>arg</SUP>"]
["RXNQT-4169","2.3.3.-","(\"MAM3\")","(\"methylthioalkylmalate synthase\")","CPDQT-28","+","ACETYL-COA","+","WATER","-->","CPDQT-33","+","CO-A","+","PROTON"]
["HYDGLUTSYN-RXN","2.3.3.11",null,"(\"2-hydroxyglutarate synthase\")","PROPIONYL-COA","+","GLYOX","+","WATER","<->","2-hydroxyglutarate","+","CO-A","+","PROTON"]
["3-PROPYLMALATE-SYNTHASE-RXN","2.3.3.12",null,null,"PENTANOYLCOA-CPD","+","GLYOX","+","WATER","<=>","CPD-52","+","CO-A","+",4,"PROTON"]
["DECYLCITRATE-SYNTHASE-RXN","2.3.3.2",null,null,"OXALACETIC_ACID","+","LAUROYLCOA-CPD","+","WATER","<=>","HYDROXYTRIDECANE-ETCETERA-TRICARBOXYLATE","+","CO-A","+","PROTON"]
["3-ETHYLMALATE-SYNTHASE-RXN","2.3.3.7",null,null,"GLYOX","+","butanoyl-CoA","+","WATER","<=>","CPD-1130","+","CO-A","+","PROTON"]
["RXN0-5122","2.4.-.-","(\"waaQ\")","(\"lipopolysaccharide core heptosyl transferase III\")","glucosyl-(heptosyl)<sub>2</sub>-Kdo<sub>2</sub>-lipid A-phosphate","+","ADP-L-GLYCERO-D-MANNO-HEPTOSE","-->","glucosyl-(heptosyl)<sub>3</sub>-Kdo<sub>2</sub>-lipid A-phosphate","+","ADP","+","PROTON"]
["RXN-8270","2.4.1.-","(\"<i>UGT73B2</i>\")","(\"flavonol 3-<i>O</i>-glucosyltransferase\")","UDP-GLUCOSE","+","CPD1F-453","-->","CPD-8034","+","UDP"]
["RXN-8355","2.4.1.-","(\"<i>UGT73C6</i>\")","(\"UDP-glucose:flavonol-3-<i>O</i>-glycoside-7-<i>O</i>-glucosyltransferase\")","UDP-GLUCOSE","+","CPD-8141","<=>","CPD-8144","+","UDP","+","PROTON"]
["RXN-1802","2.4.1.-","(\"6G-FFT\")","(\"fructan:fructan 6G-fructosyltransferase\")","1-KESTOTRIOSE","+","SUCROSE","-->","6G-KESTOTETRAOSE","+","SUCROSE"]
["RXN-11659","2.4.1.-","(\"AT2G43820\")","(\"salicylic acid / benzoic acid glucosyltransferase\")","CPD-110","+","UDP-GLUCOSE","-->","salicylate &beta;-D-glucose ester","+","UDP"]
["RXN3O-581","2.4.1.-","(\"AUR1\")","(\"IPC synthase\")","an &alpha; hydroxyphytoceramide","+","an inositol phosphate","-->","IPC"]
["RXN-8481","2.4.1.-","(\"cDOPA5GT\" \"cDOPA5GT\")","(\"UDPG:cyclo-DOPA 5-O-glucosyltransferase\" \"UDPG:cyclo-DOPA 5-O-glucosyltransferase\")","UDP-GLUCOSE","+","CPD-8652","-->","CPD-8656","+","UDP","+","PROTON"]
["RXN-12933","2.4.1.-","(\"eryBV\")","(\"dTDP-L-mycarosyl: erythronolide B mycarosyltransferase\")","dTDP-&alpha;-L-mycarose","+","erythronolide B","<->","3-&alpha;-mycarosylerythronolide B","+","TDP","+","PROTON"]
["RXN-8287","2.4.1.-","(\"GGT1\")","(\"ajugose synthase / verbascose synthase / stachyose synthase\")",2,"CPD-1099","-->","CPD-170","+","SUCROSE"]
["RXN-11072","2.4.1.-","(\"glfT1\")","(\"arabinogalactan galactofuranosyl transferase 1\")","CPD-12028","+","UDP-D-GALACTO-14-FURANOSE","-->","CPD-12029","+","UDP","+","PROTON"]
["RXN-8435","2.4.1.-","(\"GolS\" \"GolS-1\" \"GolS-2\")","(\"galactinol synthase / fagopyritol synthase\" \"galactinol synthase / fagopyritol synthase\" \"fagopyranosyl synthase / galactinol synthase\")","CPD-8052","+","UDP-GALACTOSE","-->","CPD-8253","+","UDP","+","PROTON"]
["RXN-7828","2.4.1.-","(\"HGT8\" \"PF3R4\")","(\"UDP-D-glucose:delphinidin-3-<i>O</i>-&beta;-D-glucoside 5-O-glucosyltransferase [multifunctional]\" \"anthocyanin 5-O-glucosyltransferase\")","UDP-GLUCOSE","+","PELARGONIDIN-3-GLUCOSIDE-CMPD","-->","CPD-7137","+","UDP","+","PROTON"]
["RXN-9934","2.4.1.-","(\"lolS\")","(\"loliose synthase\")","UDP-GALACTOSE","+","SUCROSE","<=>","UDP","+","CPD-10682","+","PROTON"]
["RXN-12919","2.4.1.-","(\"oleD\" \"oleI\")","(\"oleandomycin glycosyltransferase\" \"oleandomycin glycosyltransferase\")","UDP-&alpha;-D-glucose","+","OLEANDOMYCIN","-->","glucosyl-oleandomycin","+","UDP","+","PROTON"]
["RXN-11785","2.4.1.-","(\"phaG\")","(\"3-hydroxyacyl-CoA-acyl carrier protein transferase\")","a (3<i>R</i>)-3-hydroxyacyl-[acp]","+","CO-A","<=>","a (3<i>R</i>)-3-hydroxyacyl-CoA","+","a holo-[acp]"]
["RXN-8006","2.4.1.-","(\"RhGT1\")","(\"anthocyanidin 5,3-O-glycosyltransferase\")","UDP-GLUCOSE","+","CPD-7386","-->","CPD-7138","+","UDP"]
["RXN-8883","2.4.1.-","(\"SGT3\")","(\"glycosterol rhamnosyltransferase\")","CPD-9215","+","UDP-L-RHAMNOSE","-->","CPD-9214","+","UDP","+","PROTON"]
["RXN-9082","2.4.1.-","(\"sm2\")","(\"1,2-rhamnosyltransferase\")","ISOORIENTIN","+","a rhamonsylated rhamnosyl acceptor","-->","CPD-9587","+","a non rhamnosylated rhamnosyl acceptor","+","WATER"]
["RXN-8288","2.4.1.-","(\"STS1\")","(\"ajugose synthase [multifunctional]\")","CPD-8065","+","CPD-458","-->","CPD-8066","+","MYO-INOSITOL"]
["RXN-92","2.4.1.-","(\"UGT72E1\")","(\"UDPG:coniferyl alcohol glucosyltransferase\" \"UDPG:glucosyltransferase\")","UDP-GLUCOSE","+","SINAPALDEHYDE","-->","CPD-79","+","UDP","+","PROTON"]
["RXN-9012","2.4.1.-","(\"UGT74M1\")","(\"triterpene sapogenin carboxylic acid glucosyltransferase\")","UDP-GLUCOSE","+","CPD-9470","-->","CPD-9472","+","UDP"]
["RXN-9013","2.4.1.-","(\"UGT74M1\")","(\"triterpene sapogenin carboxylic acid glucosyltransferase\")","UDP-GLUCOSE","+","CPD-9474","-->","CPD-9475","+","UDP"]
["RXN-4725","2.4.1.-","(\"UGT76C1\" \"UGT76C2\")","(\"<i>trans</i>-zeatin-<i>O</i>-glucoside UDP glycosyltransferase [multifunctional]\" \"cytokinin UDP glycosyltransferase\")","UDP-GLUCOSE","+","CPD-332","-->","CPD-4616","+","UDP","+","PROTON"]
["RXN-4730","2.4.1.-","(\"UGT76C1\" \"UGT76C2\")","(\"<i>trans</i>-zeatin-<i>O</i>-glucoside UDP glycosyltransferase [multifunctional]\" \"cytokinin UDP glycosyltransferase\")","UDP-GLUCOSE","+","CPD-4604","-->","CPD-4608","+","UDP","+","PROTON"]
["RXN-4736","2.4.1.-","(\"UGT76C1\" \"UGT76C2\")","(\"<i>trans</i>-zeatin-<i>O</i>-glucoside UDP glycosyltransferase [multifunctional]\" \"cytokinin UDP glycosyltransferase\")","UDP-GLUCOSE","+","CPD-4614","-->","CPD-4622","+","UDP","+","PROTON"]
["RXN1F-474","2.4.1.-","(\"UGT78D1\")","(\"flavonol-3-<i>O</i>-rhamnosyltransferase\")","CPD1F-90","+","DTDP-RHAMNOSE","-->","CPD1F-461","+","TDP","+","PROTON"]
["RXN-11070","2.4.1.-","(\"wbbL\")","(\"decaprenyl-<i>N</i>-acetyl-&alpha;-D-glucosaminyl-pyrophosphate:dTDP-&alpha;-L-rhamnose rhamnosyltransferase\")","CPD-2209","+","DTDP-RHAMNOSE","-->","CPD-12028","+","TDP","+","PROTON"]
["RXN-7830","2.4.1.-",null,"(\"anthocyanidin-3-O-glucoside-6''-O-rhamnosyltransferase\")","PELARGONIDIN-3-GLUCOSIDE-CMPD","+","UDP-L-RHAMNOSE","-->","CPD-7144","+","UDP","+","PROTON"]
["RXN-12038","2.4.1.-",null,"(\"glucosyl-3-phosphoglycerate synthase\")","GDP-D-GLUCOSE","+","G3P","-->","2-<i>O</i>-(&alpha;-D-glucopyranosyl)-3-phospho-D-glycerate","+","GDP","+","PROTON"]
["RXN-7801","2.4.1.-",null,"(\"glucosylceramide synthase (sterylglucoside-dependent)\")","a plant ceramide (I)","+","an <i>O</i>-glucosylsterol","-->","a D-glucosyl-<i>N</i>-acylsphingosine","+","a sterol"]
["RXN-8484","2.4.1.-",null,"(\"UDP-glucuronic acid: cyclo-DOPA 5-glucoside glucuronosyltransferase\")","CPD-8656","+","UDP-GLUCURONATE","-->","CPD-8657","+","UDP","+","PROTON"]
["RXNQT-4161","2.4.1.-",null,null,"CPD1F-437","+","UDP-L-RHAMNOSE","-->","CPD-5521","+","UDP"]
["RXN-9076","2.4.1.-",null,null,"INDOLE_ACETATE_AUXIN","+","a glucosylated glucose acceptor","-->","CPD-9567","+","a non glucosylated glucose acceptor"]
["RXN-9074","2.4.1.-",null,null,"INDOLE-3-ACETYL-ASP","+","a glucosylated glucose acceptor","-->","CPD-9568","+","a non glucosylated glucose acceptor"]
["RXN-7066","2.4.1.-",null,null,"UDP-GLUCOSE","+","CPD-6624","-->","CPD-6625","+","UDP","+","PROTON"]
["RXN-8474","2.4.1.-",null,null,"UDP-GLUCOSE","+","bis(&beta;-D-glucosyl) crocetin","-->","&beta;-D-gentiobiosyl &beta;-D-glucosyl crocetin","+","UDP","+","PROTON"]
["RXN-9006","2.4.1.-",null,null,"UDP-GLUCOSE","+","CPD-9469","-->","CPD-9467","+","UDP"]
["RXN-9007","2.4.1.-",null,null,"UDP-GLUCOSE","+","CPD-9464","-->","CPD-9467","+","UDP","+","PROTON"]
["RXN-9025","2.4.1.1","(\"GPH1\")","(\"glycogen phosphorylase\")","a debranched limit dextrin","+","n ","Pi","-->","n ","GLC-1-P"]
["RXN-1826","2.4.1.1",null,"(\"starch phosphorylase\")","[(1","-->","4)-&alpha;-D-glucosyl]<sub>n</sub>","+","Pi","-->","[(1","-->","4)-&alpha;-D-glucosyl]<sub>(n-1)</sub>","+","GLC-1-P"]
["RXN-1803","2.4.1.10","(\"6-SFT\" \"sacB\")","(\"levansucrase\" \"sucrose:fructan 6-fructosyltransferase\")","SUCROSE","+","SUCROSE","-->","6-KESTOSE","+","GLC"]
["LEVANSUCRASE-RXN","2.4.1.10","(\"sacB\")","(\"levansucrase\")","SUCROSE","+","&beta;-D-fructopyranosyl-(2->6)-[D-fructofuranosyl-(2->6)]<sub>n</sub>-D-fructofuranoside","<=>","GLC","+","&beta;-D-fructopyranosyl-(2->6)-[D-fructofuranosyl-(2->6)]<sub>(n+1)</sub>-D-fructofuranoside"]
["ALIZARIN-2-BETA-GLUCOSYLTRANSFERASE-RXN","2.4.1.103",null,null,"UDP-GLUCOSE","+","ALIZARIN","<=>","1-HYDROXY-2-BETA-D-GLUCOSYLOXY-910-AN","+","UDP","+","PROTON"]
["RXN-7668","2.4.1.11","(\"GYS1\")","(\"glycogen synthase\")","UDP-GLUCOSE","+","(1,4-&alpha;-D-glucosyl)<sub>(n)</sub>  glycogenin","-->","(1,4-&alpha;-D-glucosyl)<sub>(n+1)</sub> glycogenin","+","UDP"]
["2.4.1.114-RXN","2.4.1.114",null,"(\"2-coumarate <i>O</i>-&beta;-glucosyltransferase\")","UDP-GLUCOSE","+","2-COUMARATE","-->","CPD-459","+","UDP","+","PROTON"]
["PELUDP-RXN","2.4.1.115","(\"At5g17050\")","(\"anthocyanidin 3-O-glucosyltransferase\" \"UDP-flavonol 3-O-glucosyltransferase\")","UDP-GLUCOSE","+","PELARGONIDIN-CMPD","-->","UDP","+","PELARGONIDIN-3-GLUCOSIDE-CMPD","+","PROTON"]
["2.4.1.116-RXN","2.4.1.116",null,null,"UDP-GLUCOSE","+","a cyanidin-3-<i>O</i>-rutinoside","<=>","UDP","+","a cyanidin-3-<i>O</i>-rutinosie-5-<i>O</i>-&beta;-D-glucoside"]
["SINAPATE-1-GLUCOSYLTRANSFERASE-RXN","2.4.1.120","(\"SGT1\" \"UGT84A2\")","(\"sinapate-1-glucosyltransferase\" \"sinapate-1-glucosyltransferase\" \"sinapate-1-glucosyltransferase\" \"sinapate-1-glucosyltransferase\")","UDP-GLUCOSE","+","SINAPATE","-->","1-O-SINAPOYL-BETA-D-GLUCOSE","+","UDP"]
["2.4.1.123-RXN","2.4.1.123","(\"GolS\" \"GolS-1\" \"GolS-1\" \"GolS-2\")","(\"galactinol synthase / fagopyritol synthase\" \"galactinol synthase / fagopyritol synthase\" \"galactinol synthase\" \"fagopyranosyl synthase / galactinol synthase\" \"galactinol synthase\")","MYO-INOSITOL","+","UDP-GALACTOSE","-->","CPD-458","+","UDP","+","PROTON"]
["2.4.1.126-RXN","2.4.1.126",null,null,"UDP-GLUCOSE","+","COUMARATE","<=>","CPD-457","+","UDP","+","PROTON"]
["RXN-11291","2.4.1.129","(\"pbp2\" \"mgt\")","(\"monofunctional peptidoglycan glycosyltransferase\" \"PBP2\")",2,"CPD-12297","-->","di-<i>trans</i>,octa-<i>cis</i>-undecaprenyl diphosphate","+","CPD-12259","+","PROTON"]
["RXN-6222","2.4.1.13",null,null,"D-fructose","+","an NDP-glucose","<=>","a nucleoside diphosphate","+","SUCROSE","+","PROTON"]
["2.4.1.135-RXN","2.4.1.135","(\"B3GAT1\" \"B3GAT3\" \"B3GAT2\")","(\"galactosylgalactosylxylosylprotein 3-&beta;-glucuronosyltransferase 2\" \"galactosylgalactosylxylosylprotein 3-&beta;-glucuronosyltransferase 3\" \"galactosylgalactosylxylosylprotein 3-&beta;-glucuronosyltransferase 1\")","UDP-GLUCURONATE","+","&beta;-D-galactosyl-(1->3)-&beta;-D-galactosyl-(1->4)-&beta;-D-xylosyl-[core protein]","-->","UDP","+","&beta;-D-glucuronosyl-(1->3)-&beta;-D-galactosyl-(1->3)-&beta;-D-galactosyl-(1->4)-&beta;-D-xylosyl-[core protein]"]
["GALLATE-1-BETA-GLUCOSYLTRANSFERASE-RXN","2.4.1.136",null,"(\"gallate-1-&beta;-glucosyltransferase\" \"gallate-1-&beta;-glucosyltransferase\")","UDP-GLUCOSE","+","CPD-183","-->","1-O-GALLOYL-BETA-D-GLUCOSE","+","UDP"]
["2.4.1.140-RXN","2.4.1.140",null,null,"a linear &alpha;-D-glucan","+","SUCROSE","<=>","an alternan"]
["RXN-7871","2.4.1.144",null,null,"<i>N</i>-acetyl-&beta;-D-glucosaminyl-1,2-&alpha;-D-mannosyl-1,3-(<i>N</i>-acetyl-&beta;-D-glucosaminyl-1,2-&alpha;-D-mannosyl-1,6)-&beta;-D-mannosyl-1,4-<i>N</i>-acetyl-&beta;-D-glucosaminyl-R","+","UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","<=>","<i>N</i>-acetyl-&beta;-D-glucosaminyl-1,2-&alpha;-D-mannosyl-1,3-(<i>N</i>-acetyl-&beta;-D-glucosaminyl-1,2-&alpha;-D-mannosyl-1,6)-(<i>N</i>-acetyl-&beta;-D-glucosaminyl-1,4)-&beta;-D-mannosyl-1,4-<i>N</i>-acetyl-&beta;-D-glucosaminyl-R","+","UDP","+","PROTON"]
["2.4.1.145-RXN","2.4.1.145",null,null,"UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","+","6-2-N-ACETYL-ETCETERA-MANNOSYL-R","<=>","UDP","+","3-(2,4-bis[<i>N</i>-acetyl-&beta;-D-glucosaminyl]-&alpha;-D-mannosyl)-&beta;-D-mannosyl-R"]
["2.4.1.147-RXN","2.4.1.147",null,null,"an <i>N</i>-acetyl-D-galactosalaminyl-[glycoprotein]","+","UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","<=>","<i>N</i>-acetyl-&beta;-D-glucosaminyl-1,3-<i>N</i>-acetyl-D-galactosaminyl-[glycoprotein]","+","UDP","+","PROTON"]
["GALACTOSIDE-3-FUCOSYLTRANSFERASE-RXN","2.4.1.152",null,null,"&beta;-D-galactosyl-1,4-<i>N</i>-acetyl-&beta;-D-glucosaminyl-[glycoprotein]","+","GUANOSINE_DIPHOSPHATE_FUCOSE","<=>","1,4-&beta;-D-galactosyl-(&alpha;-1,3-L-fucosyl)-N-acetyl-D-glucosaminyl-[glycoprotein]","+","GDP","+","PROTON"]
["GLUCOSYLOXYDOCOSANOATE-TRANS-RXN","2.4.1.158",null,"(\"UDP-glucose:13-glucosyloxydocosanoate glucosyltransferase [multifunctional]\")","UDP-GLUCOSE","+","CPD-803","-->","DIGLUCO-DOCOSANOATE","+","UDP","+","PROTON"]
["2.4.1.160-RXN","2.4.1.160",null,null,"UDP-GLUCOSE","+","PYRIDOXINE","<=>","CPD-455","+","UDP","+","PROTON"]
["2.4.1.161-RXN","2.4.1.161",null,null,"malto-oligosaccharide<sub>(n)</sub>","<=>","malto-oligosaccharide<sub>(n-1)</sub>","+","ALPHA-GLUCOSE"]
["2.4.1.166-RXN","2.4.1.166",null,null,2,"CPD-1099","<=>","SUCROSE","+","CPD-169"]
["RXN-10608","2.4.1.17","(\"UGT1A3\")","(\"UDP-glucuronosyltransferase 1A3\")","L-THYROXINE","+","UDP-GLUCURONATE","-->","CPD-11401","+","UDP","+","PROTON"]
["RXN-10617","2.4.1.17",null,"(\"tetraiodothyroacetate acyl UDP-glucuronosyltransferase\")","CPD-11403","+","UDP-GLUCURONATE","-->","CPD-11411","+","UDP"]
["RXN-10619","2.4.1.17",null,"(\"triiodothyroacetate phenol UDP-glucuronosyltransferase\")","CPD-11404","+","UDP-GLUCURONATE","-->","CPD-11410","+","UDP","+","PROTON"]
["RXN-10784","2.4.1.17",null,null,"CPD-11671","+","UDP-GLUCURONATE","-->","CPD-11673","+","UDP"]
["RXN-3584","2.4.1.170",null,"(\"isoflavone-7-O-glucosyltransferase\")","UDP-GLUCOSE","+","DAIDZEIN","-->","CPD-3424","+","UDP","+","PROTON"]
["2.4.1.171-RXN","2.4.1.171",null,null,"UDP-GLUCOSE","+","CPD-2421","<=>","UDP","+","CYCASIN","+","PROTON"]
["SALICYL-ALCOHOL-GLUCOSYLTRANSFERASE-RXN","2.4.1.172",null,null,"UDP-GLUCOSE","+","CPD-173","-->","CPD-1142","+","UDP","+","PROTON"]
["STEROL-GLUCOSYLTRANSFERASE-RXN","2.4.1.173","(\"UGT80A2\" \"SGTL1\")","(\"3&beta;-hydroxy sterol glucosyltransferase\" \"3&beta;-hydroxy sterol glucosyltransferase\")","UDP-GLUCOSE","+","a sterol","<=>","UDP","+","an <i>O</i>-glucosylsterol","+","PROTON"]
["GIBBERELLIN-BETA-GLUCOSYLTRANSFERASE-RXN","2.4.1.176",null,null,"UDP-GLUCOSE","+","GIBBERELLIN","+","PROTON","<=>","GIBBERELLIN-2-O-BETA-D-GLUCOSIDE","+","UDP"]
["GLYCOGEN-BRANCH-RXN","2.4.1.18","(\"glgB\")","(\"1,4-&alpha;-glucan branching enzyme\")","a 1,4-&alpha;-D-glucan","<->","a glycogen"]
["2.4.1.181-RXN","2.4.1.181",null,null,"UDP-GLUCOSE","+","a hydroxyanthraquinone","<=>","UDP","+","a glucosyloxyanthraquinone"]
["ALPHA-13-GLUCAN-SYNTHASE-RXN","2.4.1.183",null,null,"UDP-GLUCOSE","+","(1,3-&alpha;-D-glucosyl)<sub>(n)</sub>","<=>","(1,3-&alpha;-D-glucosyl)<sub>(n+1)</sub>","+","UDP"]
["RXN-7755","2.4.1.185",null,"(\"flavanone 7-O-glucosyltransferase\" \"flavanone 7-O-glucosyltransferase\")","UDP-GLUCOSE","+","hesperetin","-->","CPD-7073","+","UDP"]
["2.4.1.188-RXN","2.4.1.188",null,null,"UDP-GLUCOSE","+","<i>N</i>-acetyl-&alpha;-D-glucosaminyl-diphospho-<i>ditrans,octacis</i>-undecaprenol","<=>","BETA-D-GLUCOSYL-14-N-ACETYL-D-GLUCOSAMI","+","UDP","+","PROTON"]
["LUTEOLIN-7-O-GLUCORONOSYLTRANSFERASE-RXN","2.4.1.189",null,"(\"luteolin 7-O-glucuronosyltransferase\")","5734-TETRAHYDROXYFLAVONE","+","UDP-GLUCURONATE","-->","LUTEOLIN-7-O-BETA-D-GLUCURONIDE","+","UDP"]
["2.4.1.192-RXN","2.4.1.192",null,null,"UDP-GLUCOSE","+","20S22S25S-2225-EPOXYFUROST","<=>","20S22S25S-2225-EPOXYFUROST-ETC-GLUCOSIDE","+","UDP","+","PROTON"]
["RXNQT-4324","2.4.1.195","(\"AT1G24100\")","(\"UGT74B1\")","UDP-GLUCOSE","+","CPDQT-411","-->","CPDQT-416","+","UDP","+","PROTON"]
["RXN-1442","2.4.1.195","(\"AT1G24100\")","(\"UGT74B1\")","UDP-GLUCOSE","+","CPD-1861","-->","CPD-1862","+","UDP"]
["2.4.1.197-RXN","2.4.1.197",null,null,"UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","+","O-mannopyranosyl-alpha-1,3-[O-mannopyranosyl-alpha-1,3-(O-mannopyranosyl-alpha-1,6)-O-mannopyranosyl-alpha-1,6]-O-mannopyranosyl-beta-1,4-N-acetyl-D-glucosamine","<=>","UDP","+","O-mannopyranosyl-alpha-1,3-O-mannopyranosyl-alpha-1,3-(O-mannopyranosyl-alpha-1,6)-[N-acetylglucosamine-beta-1,4-O-mannopyranosyl-alpha-1,6]-O-mannopyranosyl-beta-1,4-N-acetyl-D-glucosamine"]
["2.4.1.199-RXN","2.4.1.199",null,null," (1,6-&alpha;-D-mannose)<sub>n</sub>-1,6-&alpha;-D-mannosyl-oligosaccharide","+","BETA-D-MANNOSYLPHOSPHODECAPRENOL","<=>"," (1,6-&alpha;-D-mannose)<sub>n+1</sub>-1,6-&alpha;-D-mannosyl-oligosaccharide","+","DECAPRENOL-PHOSPHATE"]
["RXN-7022","2.4.1.202","(\"Bx8\" \"Bx9\")","(\"DIBOA 2-<small>D</small>-glucosyltransferase\" \"DIBOA 2-<small>D</small>-glucosyltransferase\")","UDP-GLUCOSE","+","CPD-6366","<=>","DIMBOA-&beta;-D-glucoside","+","UDP"]
["2.4.1.208-RXN","2.4.1.208",null,null,"a 1,2-diacyl-3-O-(&alpha;-D-glucopyranosyl)-sn-glycerol","+","UDP-GLUCOSE","<=>","a 1,2-diacyl-3-O-(&alpha;-D-glucopyranosyl(1->2)-O-&alpha;-D-glucopyranosyl)sn-glycerol","+","UDP","+","PROTON"]
["2.4.1.209-RXN","2.4.1.209",null,null,"UDP-GLUCOSE","+","CIS-P-COUMARATE","<=>","UDP","+","4-O-BETA-D-GLUCOSYL-CIS-P-COUMARATE","+","PROTON"]
["RXN-11627","2.4.1.212",null,null,"UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","+","&beta;-D-glucuronosyl-[hyaluronan]","<=>","<i>N</i>-acetyl-&alpha;-D-glucosaminide-[hyaluronan]","+","UDP"]
["2.4.1.217-RXN","2.4.1.217","(\"mngA\")","(\"mannosyl-3-phosphoglycerate synthase\")","G3P","+","GDP-MANNOSE","-->","ALPHA-D-MANNOSYL-3-PHOSPHOGLYCERATE","+","GDP","+","PROTON"]
["2.4.1.221-RXN","2.4.1.221",null,null,"GDP-&beta;-L-fucose","+","a [protein]-serine","<=>","GDP","+","L-fucose-protein-serine"]
["2.4.1.222-RXN","2.4.1.222",null,null,"UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","+","a fucose-[protein]","<=>","UDP","+","an <i>N</i>-acetyl-glucosamine-fucose-[protein]"]
["RXN-8976","2.4.1.227","(\"murG\")","(\"UDP-<i>N</i>-acetylglucosamine--<i>N</i>-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol <i>N</i>-acetylglucosamine transferase\")","C4","+","UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","-->","CPD-7695","+","UDP","+","PROTON"]
["2.4.1.228-RXN","2.4.1.228",null,null,"a &beta;-D-galactosyl-(1","-->","4)-&beta;-D-glucosyl-(1","<->","1)-ceramide","+","UDP-GALACTOSE","<=>","D-GALACTOSYL-14-D-GALACTOSYL-14-D-","+","UDP","+","PROTON"]
["2.4.1.232-RXN","2.4.1.232",null,null,"GDP-MANNOSE","+","a lipid-linked oligosaccharide","<=>","a lipid-linked &alpha;(1->6)-D-mannosyl-D-mannose-oligosaccharide"]
["2.4.1.234-RXN","2.4.1.234",null,null,"UDP-GALACTOSE","+","CPD1F-90","<=>","UDP","+","CPD-7260","+","PROTON"]
["RXN-5001","2.4.1.236",null,null,"UDP-L-RHAMNOSE","+","a flavanone-7-O-&beta;-D-glucoside","<=>","UDP","+","a flavanone 7-O-(&beta;-L-rhamnosyl-(1,2)-&beta;-D-glucoside"]
["2.4.1.238-RXN","2.4.1.238",null,null,"an anthocyanin","+","UDP-GLUCOSE","<=>","an anthocyanin 3'-<i>O</i>-&beta;-D glucoside","+","UDP"]
["2.4.1.240-RXN","2.4.1.240",null,"(\"flavonol 3-O-glucosyltransferase\")","UDP-GLUCOSE","+","a flavonol 3-<i>O</i> &beta;-D-glucosyl-(1->2)-&beta;-D-glucoside","<=>","UDP","+","a flavonol 3-<i>O</i>-(&beta;-D-glucosyl-(1->2)-&beta;-D-glucosyl (1->2)-&beta;-D-glucoside)"]
["RXN-1225","2.4.1.241","(\"DGD2\" \"DGD1\")","(\"UDP-galactose:MGDG galactosyltransferase\" \"UDP-galactose:MGDG galactosyltransferase\")","a monogalactosyldiacylglycerol","+","UDP-GALACTOSE","-->","a digalactosyldiacylglycerol","+","UDP","+","PROTON"]
["RXN-9603","2.4.1.245","(\"treT\")","(\"trehalose synthase\")","ADP-&alpha;-D-glucose","+","D-glucose","<->","TREHALOSE","+","ADP","+","PROTON"]
["RXN-8208","2.4.1.249",null,"(\"delphinidin 3',5'-<i>O</i>-glucosyltransferase\")","UDP-GLUCOSE","+","CPD-7862","-->","CPD-7870","+","UDP"]
["RXN-12193","2.4.1.25","(\"PF0272\")","(\"4-&alpha;-glucanotransferase\")","a maltodextrin<sub>(n)</sub>","+","&beta;-maltose","-->","a maltodextrin<sub>(n+1)</sub>","+","ALPHA-GLUCOSE"]
["RXN-6501","2.4.1.250","(\"mshA\")","(\"D-inositol-3-phosphate glycosyltransferase\")","UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","+","1-L-MYO-INOSITOL-1-P","-->","CPD-11975","+","UDP","+","PROTON"]
["RXN-11889","2.4.1.255","(\"OGT\")","(\"UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase\")","UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","+","a [protein]-L-serine","<=>","UDP","+","[protein]-3-<i>O</i>-(<i>N</i>-acetyl-D-glucosaminyl)-L-serine","+","PROTON"]
["RXN-5467","2.4.1.259","(\"ALG9\")","(\"mannosyltransferase\")","a (mannosyl)<sub>6</sub>-(<i>N</i>-acetylglucosaminyl)<sub>2</sub>-diphosphodolichol","+","a dolichyl &beta;-D-mannosyl phosphate","-->","a (mannosyl)<sub>7</sub>-(<i>N</i>-acetylglucosaminyl)<sub>2</sub>-diphosphodolichol","+","a dolichyl phosphate","+","PROTON"]
["RXN-8155","2.4.1.263","(\"AOG\" \"UGT71B6\" \"UGT84B1\" \"UGT84B2\" \"UGT73B1\" \"UGT75B1\" \"UGT75B2\")","(\"abscisic acid glucosyltransferase\" \"abscisic acid glucosyltransferase\" \"flavonol 7-<i>O</i>-glucosyltransferase / abscisic acid glucosyltransferase\" \"abscisic acid glucosyltransferase\" \"indole-3-acetic acid glucosyltransferase / abscisic acid glucosyltransferase\" \"abscisic acid glycosyltransferase\" \"cinnamate glucosyltransferase / abscisic acid glucosyltransferase\")","UDP-GLUCOSE","+","2-<i>cis</i>-abscisate","-->","&beta;-D-glucopyranosyl abscisate","+","UDP"]
["RXN-11790","2.4.1.264","(\"gumK\")","(\"D-Man-&alpha;-(1,3)-D-Glc-&beta;-(1,4)-D-Glc-&alpha;-1-diphosphoundecaprenol &beta;-1,2-glucuronyltransferase\")","UDP-GLUCURONATE","+","&alpha;-D-mannosyl-(1,3)-&beta;-D-glucosyl-(1,4)-&alpha;-D-glucosyl-diphosphoundecaprenol","-->","UDP","+","&beta;-D-glucuronate-(1,2)-&alpha;-D-mannosyl-(1,3)-&beta;-D-glucosyl-(1,4)-&alpha;-D-glucosyl-diphosphoundecaprenol","+","PROTON"]
["RXN-12028","2.4.1.268","(\"ggs\" \"ggs\")","(\"glucosylglycerate synthase\" \"glucosylglycerate synthase\")","ADP-&alpha;-D-glucose","+","D-glycerate","-->","2-<i>O</i>-(&alpha;-D-glucopyranosyl)-D-glycerate","+","ADP","+","PROTON"]
["RXN-8473","2.4.1.271","(\"GLT2\")","(\"crocetin glucosyltransferase\" \"UDP-glucose:crocetin 8,8'-glucosyltransferase\")","UDP-GLUCOSE","+","&beta;-D-glucosyl crocetin","-->","bis(&beta;-D-glucosyl) crocetin","+","UDP"]
["RXN-12119","2.4.1.274","(\"B4GALT6\")","(\"glucosylceramide &beta;-1,4-galactosyltransferase\")","a D-glucosyl-<i>N</i>-acylsphingosine","+","UDP-GALACTOSE","<=>","a &beta;-D-galactosyl-(1","-->","4)-&beta;-D-glucosyl-(1","<->","1)-ceramide","+","UDP","+","PROTON"]
["RXN-12113","2.4.1.275","(\"B4GALT4\")","(\"lactotriaosylceramide &beta;-1,4-galactosyltransferase\")","UDP-GALACTOSE","+","N-acetyl-&beta;-D-galactosaminyl-(1-3)-&beta;-D-galactosyl-(1-4)-&beta;-D-glucosyl-(1","<->","1)-ceramide","<=>","UDP","+","&beta;-D-galactosyl-(1,4)-<i>N</i>-acetyl-D-galactosaminyl-(1-3)-&beta;-D-galactosyl-1,4-D-glucosyl-(1","<->","1)-ceramide","+","PROTON"]
["2.4.1.28-RXN","2.4.1.28",null,null,"UDP-GLUCOSE","+","a DNA containing glucosyl-hydroxymethylcytosine","<=>","UDP","+","a DNA containing &beta;-D-glucosyl-glucosyl-hydroxymethylcytosine"]
["ALGINATE-SYNTHASE-RXN","2.4.1.33",null,"(\"mannuronosyl transferase\")","alginate<sub>(n)</sub>","+","CPD-1828","-->","alginate<sub>(n+1)</sub>","+","GDP","+","PROTON"]
["2.4.1.36-RXN","2.4.1.36","(\"otsA\")","(\"trehalose-6-phosphate synthase\" \"GDP-glucose trehalose-6-phosphate synthase\")","GDP-D-GLUCOSE","+","ALPHA-GLC-6-P","-->","GDP","+","TREHALOSE-6P","+","PROTON"]
["2.4.1.37-RXN","2.4.1.37",null,null,"a glycoprotein-&alpha;-L-fucosyl-(1,2)-D-galactose","+","UDP-GALACTOSE","<=>","UDP","+","a galactosyl-(1->3)-[&alpha;-L-fucosyl(1->2)]-D-galactosyl-R"]
["2.4.1.41-RXN","2.4.1.41",null,null,"a polypeptide","+","UDP-N-ACETYL-GALACTOSAMINE","<=>","<i>N</i>-acetyl-D-galactosaminyl-polypeptide","+","UDP"]
["RXN0-5125","2.4.1.44","(\"waaI\")","(\"UDP-D-glucose:(glucosyl)LPS &alpha;-1,3-glucosyltransferase\")","UDP-GLUCOSE","+","galactosyl-glucosyl-(heptosyl)<sub>3</sub>-Kdo<sub>2</sub>-lipid A-bisphosphate","-->","galactosyl-(glucosyl)<sub>2</sub>-(heptosyl)<sub>3</sub>-Kdo<sub>2</sub>-lipid A-bisphosphate","+","UDP","+","PROTON"]
["2.4.1.48-RXN","2.4.1.48",null,null,"GDP-MANNOSE","+","heteroglycan","<=>","GDP","+","2-(&alpha;-D-mannosyl)-heteroglycan"]
["CELLODEXTRIN-PHOSPHORYLASE-RXN","2.4.1.49",null,"(\"cellodextrin phosphorylase\")","a cellodextrin","+","Pi","-->","(1,4-&beta;-D-glucosyl)<sub>(n-1)</sub>","+","GLC-1-P"]
["2.4.1.53-RXN","2.4.1.53",null,null,"UDP-GLUCOSE","+","POLYRIBITOL-PHOSPHATE","<=>","CPD-8187","+","UDP","+","PROTON"]
["RXN0-5126","2.4.1.58","(\"waaJ\")","(\"UDP-glucose:(glucosyl)LPS &alpha;-1,2-glucosyltransferase\")","UDP-GLUCOSE","+","galactosyl-(glucosyl)<sub>2</sub>-(heptosyl)<sub>3</sub>-Kdo<sub>2</sub>-lipid A-bisphosphate","-->","galactosyl-(glucosyl)<sub>3</sub>-(heptosyl)<sub>3</sub>-Kdo<sub>2</sub>-lipid A-bisphosphate","+","UDP","+","PROTON"]
["LINAMARIN-SYNTHASE-RXN","2.4.1.63",null,"(\"UDP-glucose:acetone cyanohydrin &beta;-glucosyltransferase\")","UDP-GLUCOSE","+","2-HYDROXY-2-METHYLPROPANENITRILE","-->","LINAMARIN","+","UDP","+","PROTON"]
["ALPHAALPHA-TREHALOSE-PHOSPHORYLASE-RXN","2.4.1.64","(\"AB079610\")","(\"trehalose phosphorylase\" \"trehalose phosphorylase\" \"trehalose phosphorylase\" \"trehalose phosphorylase\")","Pi","+","TREHALOSE","<->","CPD-448","+","GLC"]
["GALACTOSIDE-2-L-FUCOSYLTRANSFERASE-RXN","2.4.1.69",null,null,"lactotetraosylceramide","+","GUANOSINE_DIPHOSPHATE_FUCOSE","<=>","III2-&alpha;-fucosyllactotetraosylceramide","+","GDP","+","PROTON"]
["ARYLAMINE-GLUCOSYLTRANSFERASE-RXN","2.4.1.71",null,null,"UDP-GLUCOSE","+","an arylamine","<=>","D-GLUCOSYLARYLAMINE","+","UDP"]
["RXN-7793","2.4.1.80","(\"GCS\")","(\"glucosylceramide synthase\")","UDP-GLUCOSE","+","a plant ceramide (I)","-->","a D-glucosyl-<i>N</i>-acylsphingosine","+","UDP","+","PROTON"]
["CERAMIDE-GLUCOSYLTRANSFERASE-RXN","2.4.1.80",null,null,"UDP-GLUCOSE","+","a ceramide","+","PROTON","<=>","a D-glucosyl-<i>N</i>-acylsphingosine","+","UDP"]
["RXN-743","2.4.1.85","(\"UGT85B1\")","(\"UDP-glucose:<I>p</I>-hydroxymandelonitrile-<I>O</I>-glucosyltransferase\")","UDP-GLUCOSE","+","CPD-648","<->","UDP","+","CPD-1042","+","PROTON"]
["INULOSUCRASE-RXN","2.4.1.9",null,null,"SUCROSE","+","[(2->1)-&beta;-D-fructosyl]<sub>(n)</sub>","<=>","[(2->1)-&beta;-D-fructosyl]<sub>(n+1)</sub>","+","GLC"]
["2.4.1.92-RXN","2.4.1.92",null,null,"CPD-7181","+","UDP-N-ACETYL-GALACTOSAMINE","<=>","an <i>N</i>-acetyl-D-galactosaminyl-(<i>N</i>-acetylneuraminyl)-D-galactosyl-D-glucosylceramide","+","UDP","+","PROTON"]
["2.4.1.94-RXN","2.4.1.94",null,null,"a [protein]-L-asparagine","+","UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","<=>","a [protein]-N<sup>4</sup>-(<i>N</i>-acetyl-D-glucosaminyl)-L-asparagine","+","UDP","+","PROTON"]
["SUCROSE-1F-FRUCTOSYLTRANSFERASE-RXN","2.4.1.99",null,null,2,"SUCROSE","<=>","an inulin","+","GLC"]
["RXN-12150","2.4.2.-","(\"toyH\")","(\"preQ<sub>0</sub> phosphoribosyltransferase\")","5-phospho-&alpha;-D-ribose-1-preQ<sub>0</sub>","+","PPI","<--","preQ<sub>0</sub>","+","PRPP"]
["DEOXYADENPHOSPHOR-RXN","2.4.2.1","(\"deoD\")","(\"purine nucleoside phosphorylase deoD-type\")","deoxyadenosine","+","Pi","<->","ADENINE","+","deoxyribose-1-phosphate"]
["DEOXYGUANPHOSPHOR-RXN","2.4.2.1","(\"deoD\")","(\"purine nucleoside phosphorylase deoD-type\")","DEOXYGUANOSINE","+","Pi","<->","GUANINE","+","deoxyribose-1-phosphate"]
["XANTHOSINEPHOSPHORY-RXN","2.4.2.1","(\"PNP\" \"xapA\")","(\"xanthosine phosphorylase\" \"purine nucleoside phosphorylase\" \"purine nucleoside phosphorylase\")","XANTHOSINE","+","Pi","<->","RIBOSE-1P","+","XANTHINE"]
["2.4.2.12-RXN","2.4.2.12","(\"nadV\" \"slr0788\")","(\"nicotinamide phosphoribosyltransferase\" \"nicotinamide phosphoribosyltransferase\")","NICOTINAMIDE_NUCLEOTIDE","+","PPI","<--","NIACINAMIDE","+","PRPP","+","PROTON"]
["RXN-10968","2.4.2.17",null,null,"PHOSPHORIBOSYL-ATP","+","PPI","<=>","ATP","+","PRPP"]
["PRTRANS-RXN","2.4.2.18","(\"trpGD\" \"trpD\")","(\"anthranilate synthase component II\" \"anthranilate phosphoribosyltransferase\")","N-5-PHOSPHORIBOSYL-ANTHRANILATE","+","PPI","<->","ANTHRANILATE","+","PRPP"]
["XANPRIBOSYLTRAN-RXN","2.4.2.22","(\"gpt\")","(\"xanthine-guanine phosphoribosyltransferase\")","XMP","+","PPI","<--","XANTHINE","+","PRPP"]
["2.4.2.27-RXN","2.4.2.27",null,"(\"dTDP-L-dihydrostreptose:streatidine-6-phosphate dihydrostreptosyltransferase\")","STREPTIDINE-6-PHOSPHATE","+","DTDP-L-DIHYDROSTREPTOSE","-->","O-14-ALPHA-L-DIHYDROSTREPTOSYL-STREPTID","+","TDP","+","PROTON"]
["QUEUOSINE-TRNA-RIBOSYLTRANSFERASE-RXN","2.4.2.29",null,null,"guanine at position 34 of a bacterial tRNA","+","QUEUINE","<=>","a tRNA containing GUN anticodon with quenosine at position 34","+","GUANINE"]
["NAD%2b-ADP-RIBOSYLTRANSFERASE-RXN","2.4.2.30",null,null,"ADP-D-ribosyl(n)-acceptor","+","NAD","<=>","ADP-D-ribosyl(n+1)-acceptor","+","NIACINAMIDE","+","PROTON"]
["2.4.2.35-RXN","2.4.2.35",null,null,"a flavonol 3-<i>O</i>-glycoside","+","UDP-&alpha;-D-xylose","<=>","a flavonol 3-[&beta;-D-xylosyl-(1->2)-&beta;-D-glycoside]","+","UDP"]
["RXN-12415","2.4.2.39","(\"XXT5\")","(\"xyloglucan 6-xylosyltransferase 5\")","a GXGG xylogulcan","+",2,"UDP-&alpha;-D-xylose","-->","an XXXG xylogulcan","+",2,"UDP","+",2,"PROTON"]
["RXN0-2001","2.4.2.43","(\"arnT\")","(\"4-amino-4-deoxy-L-arabinose (L-Ara4N) transferase\")","Kdo<sub>2</sub>-lipid A<SUB>[periplasmic space]</SUB>","+",2,"4-amino-4-deoxy-&alpha;-L-arabinopyranosyl <i>ditrans,octacis</i>-undecaprenyl phosphate<SUB>[periplasmic space]</SUB>","-->","4'-&alpha;-L-Ara4<i>N</i>-&alpha;-Kdo-(2","-->","4)-&alpha;-Kdo-(2","-->","6)-[P4'-&alpha;-L-ara4<i>N</i>]-lipid A<SUB>[periplasmic space]</SUB>","+",2,"<i>ditrans,octacis</i>-undecaprenyl phosphate<SUB>[periplasmic space]</SUB>"]
["RXN-12367","2.4.2.43",null,null,"&alpha;-Kdo-(2->4)-&alpha;-Kdo-(2->6)-lipid IV<SUB>A</SUB><SUB>[periplasmic space]</SUB>","+","4-amino-4-deoxy-&alpha;-L-arabinopyranosyl <i>ditrans,octacis</i>-undecaprenyl phosphate<SUB>[periplasmic space]</SUB>","<=>","4'-&alpha;-L-Ara4<i>N</i>-&alpha;-KDO-(2->4)-&alpha;-KDO-(2->6)-lipid IV<SUB>A</SUB><SUB>[periplasmic space]</SUB>","+","<i>ditrans,octacis</i>-undecaprenyl phosphate<SUB>[periplasmic space]</SUB>"]
["ADENPRIBOSYLTRAN-RXN","2.4.2.7","(\"apt\" \"APT1\" \"APT1\" \"apt\")","(\"adenine phosphoribosyltransferase\" \"adenine phosphoribosyltransferase\" \"adenine phosphoribosyltransferase\" \"adenine-guanine phosphoribosyltransferase\" \"adenine phosphoribosyltransferase\")","AMP","+","PPI","<->","ADENINE","+","PRPP"]
["2.4.99.10-RXN","2.4.99.10",null,null,"lactotetraosylceramide","+","CMP-N-ACETYL-NEURAMINATE","<=>","ACETYLNEURAMINYL-23-BETA-D-GALACTOSYL-ET","+","CMP"]
["KDOTRANS2-RXN","2.4.99.13","(\"waaA\" \"gseA\" \"waaA\")","(\"KDO transferase\" \"3-deoxy-D-manno-2-octulosonate transferase\" \"(KDO)-lipid IV<sub>A</sub> 3-deoxy-D-<i>manno</i>-octulosonic acid transferase\")","&alpha;-Kdo-(2","-->","6)-lipid IV<sub>A</sub>","+","CMP-KDO","<->","KDO2-LIPID-IVA","+","CMP","+","PROTON"]
["RXN-11327","2.4.99.15","(\"gseA\")","(\"3-deoxy-D-manno-2-octulosonate transferase\")","CPD-12281","+","CMP-KDO","-->","CPD-12285","+","CMP","+","PROTON"]
["2.4.99.5-RXN","2.4.99.5",null,null,"a monogalactosyldiacylglycerol","+","CMP-N-ACETYL-NEURAMINATE","<=>","a 1,2-diacyl-3-[3-(&alpha;-D-<i>N</i>-acetylneuraminyl)-&beta;-D-galactosyl]-sn-glycerol","+","CMP"]
["RXN-7568","2.5.1.-","(\"ABC4\" \"menA\")","(\"1,4-dihydroxy-2-naphthoate phytyltransferase\" \"DHNA phytyl transferase\")","DIHYDROXYNAPHTHOATE","+","PHYTYL-PYROPHOSPHATE","+",3,"PROTON","-->","demethylphylloquinol","+","CARBON-DIOXIDE","+","PPI"]
["RXN-7673","2.5.1.-","(\"G4\")","(\"chlorophyll synthetase\")","CPD-7014","+","GERANYLGERANYL-PP","+","PROTON","<=>","CPD-7013","+","PPI"]
["RXN-7674","2.5.1.-","(\"G4\")","(\"chlorophyll synthetase\")","CPD-7014","+","PHYTYL-PYROPHOSPHATE","+","PROTON","-->","CHLOROPHYLL-B","+","PPI"]
["RXN-9034","2.5.1.-","(\"phzA/B\")","(\"PhzA/B\")",2,"(1<i>R</i>,6<i>S</i>)-6-amino-5-oxocyclohex-2-ene-1-carboxylate","-->","(1R,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylate","+",2,"WATER","+",2,"PROTON"]
["RXN-7143","2.5.1.-",null,"(\"DMAPP:isoflavone dimethylallyl transferase\")","CPD-3141","+","CPD-4211","-->","CPD-6644","+","PPI"]
["RXN-7860","2.5.1.-",null,"(\"NPP:olivetolate neryltransferase / GPP:olivetolate geranyltransferase\")","CPD-7165","+","CPD-12216","-->","CPD-7175","+","PPI"]
["RXN-7811","2.5.1.-",null,"(\"prenyltransferase\")","3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN","+","CPD-4211","-->","CPD-7109","+","PPI","+","PROTON"]
["RXN-11020","2.5.1.-",null,null,"&omega;, mono-<i>trans</i>, poly-<i>cis</i>-hexaprenyl diphosphate","+","DELTA3-ISOPENTENYL-PP","<=>","&omega;, mono-<i>trans</i>, poly-<i>cis</i>-heptaprenyl diphosphate","+","PPI"]
["RXN-11018","2.5.1.-",null,null,"(2<i>Z</i>,6<i>Z</i>,10<i>E</i>)-tetraprenyl diphosphate","+","DELTA3-ISOPENTENYL-PP","<=>","&omega;, mono-<i>trans</i>, poly-<i>cis</i>-pentaprenyl diphosphate","+","PPI"]
["UPPSYN-RXN","2.5.1.-",null,null,"di-<i>trans</i>-ply-<i>cis</i>polyisoprenyl<sub>n</sub>-PP","+","DELTA3-ISOPENTENYL-PP","<=>","PPI","+","di-<i>trans</i>-ply-<i>cis</i>polyisoprenyl<sub>n+1</sub>-PP"]
["RXN-10623","2.5.1.-",null,null,"OCTAPRENYL-DIPHOSPHATE","+","CPD-11420","+","PROTON","-->","CPD-12115","+","PPI","+","CARBON-DIOXIDE"]
["SPERMIDINESYN-RXN","2.5.1.16","(\"speE\" \"SRM\" \"speE\")","(\"spermidine synthase\" \"spermidine synthase\" \"spermidine synthase\")","PUTRESCINE","+","S-ADENOSYLMETHIONINAMINE","<->","SPERMIDINE","+","5-METHYLTHIOADENOSINE","+","PROTON"]
["GST-RXN","2.5.1.18","(\"GSTO1\" \"yfcF\" \"gstA\")","(\"glutathione S-transferase\" \"glutathione S-transferase\" \"glutathione transferase, &Omega; class\")","1-CHLORO-24-DINITROBENZENE","+","GLUTATHIONE","<->","S-24-DINITROPHENYLGLUTATHIONE","+","CL-","+","PROTON"]
["2.5.1.21-RXN","2.5.1.21","(\"SQS1\" \"SQS2\" \"ERG9\" \"PSS\" \"SS\" \"FDFT1\")","(\"farnesyl-diphosphate farnesyltransferase\" \"squalene synthase\" \"squalene synthase\" \"squalene synthetase\" \"squalene synthase\" \"squalene synthase\")",2,"(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","-->","CPD-465","+","PPI"]
["SPERMINE-SYNTHASE-RXN","2.5.1.22","(\"SMS\" \"SMS\")","(\"spermine synthase\" \"spermine synthase\")","SPERMIDINE","+","S-ADENOSYLMETHIONINAMINE","-->","SPERMINE","+","5-METHYLTHIOADENOSINE","+","PROTON"]
["2.5.1.25-RXN","2.5.1.25",null,null,"a tRNA uridine","+","S-ADENOSYLMETHIONINE","<=>","a tRNA 3-(3-amino-3-carboxypropyl)-uridine","+","5-METHYLTHIOADENOSINE","+","PROTON"]
["THI-P-SYN-RXN","2.5.1.3","(\"TH1\" \"thiE\" \"thiE\")","(\"thiamine phosphate synthase\" \"thiamin phosphate synthase\" \"4-amino-2-methyl-5-phosphomethylpyrimidine kinase\")","4-methyl-5-(2-phosphonooxyethyl)thiazole","+","4-amino-2-methyl-5-diphosphomethylpyrimidine","+","PROTON","-->","thiamin phosphate","+","PPI"]
["RXN-11976","2.5.1.32","(\"al-2\")","(\"apo-4'-lycopenoate cyclase / 3,4-didehydrolycopene cyclase\")","<i>all-trans</i>-3,4-didehydrolycopene","-->","CPD-7953"]
["2.5.1.32-RXN","2.5.1.32","(\"PSY\" \"crtB\" \"crtB\")","(\"prephytoene-diphosphate synthase / phytoene synthase\" \"phytoene synthase\" \"phytoene synthase\")",2,"GERANYLGERANYL-PP","-->","CPD-464","+","PPI"]
["ASPULVINONE-DIMETHYLALLYLTRANSFERASE-RXN","2.5.1.35",null,null,2,"CPD-4211","+","ASPULVINONE-E","<=>","ASPULVINONE-H","+",2,"PPI"]
["RXN-9230","2.5.1.39","(\"COQ2\")","(\"mitochondrial 4-hydroxybenzoate polyprenyltransferase\" \"4-hydroxybenzoate polyprenyltransferase\")","CPD-9610","+","4-hydroxybenzoate","-->","CPD-9864","+","PPI"]
["RXN-9222","2.5.1.39",null,"(\"4-hydroxybenzoate polyprenyltransferase\")","ALL-TRANS-HEPTAPRENYL-DIPHOSPHATE","+","4-hydroxybenzoate","-->","CPD-9852","+","PPI"]
["2.5.1.41-RXN","2.5.1.41","(\"MTH_552\")","(\"phosphoglycerol geranylgeranyltransferase\")","SN-GLYCEROL-1-PHOSPHATE","+","GERANYLGERANYL-PP","-->","SN-GERANYLGERANYLGLYCERYL-1-PHOSPHATE","+","PPI"]
["2.5.1.44-RXN","2.5.1.44",null,null,2,"PUTRESCINE","<=>","AMMONIA","+","<i>sym</i>-homospermidine","+","PROTON"]
["SULFOCYS-RXN","2.5.1.47",null,null,"ACETYLSERINE","+","S2O3","<=>","SULFO-CYSTEINE","+","ACET","+","PROTON"]
["2.5.1.5-RXN","2.5.1.5",null,"(\"galactose-6-sulfurylase\")","a porphyran","-->","a methylated agarose","+","n ","SULFATE","+","PROTON"]
["BETA-9-CYTOKININ-ALANINE-SYNTHASE-RXN","2.5.1.50",null,"(\"lupinic acid synthase\")","CPD-4210","+","ACETYLSERINE","-->","ACET","+","CPD-669","+","PROTON"]
["URACILYLALANINE-SYNTHASE-RXN","2.5.1.53",null,null,"ACETYLSERINE","+","URACIL","<=>","CPD-666","+","ACET","+","PROTON"]
["4.1.3.20-RXN","2.5.1.57",null,null,"an <i>N</i>-acyl-D-mannosamine 6-phosphate","+","phospho<i>enol</i>pyruvate","+","WATER","+","PROTON","<=>","an <i>N</i>-acylneuraminate 9-phosphate","+","Pi","+","PROTON"]
["OHMETHYLBILANESYN-RXN","2.5.1.61","(\"HEMC\" \"hemC\" \"hemC\")","(\"hydroxymethylbilane synthase\" \"porphobilinogen deaminase\" \"porphobilinogen deaminase\")",4,"PORPHOBILINOGEN","+","WATER","<->",4,"AMMONIA","+","HYDROXYMETHYLBILANE","+",4,"PROTON"]
["2.5.1.63-RXN","2.5.1.63","(\"flA\")","(\"5'-fluoro-5'-deoxyadenosine synthase\")","S-ADENOSYLMETHIONINE","+","F-","-->","CPD-5923","+","MET"]
["2.5.1.67-RXN","2.5.1.67","(\"CPPase\")","(\"chrysanthemyl diphosphate synthase\")",2,"CPD-4211","-->","PPI","+","CPD-9445"]
["2.5.1.71-RXN","2.5.1.71",null,"(\"leachianone G 2\\\"-dimethylallyltransferase\")","CPD-4211","+","CPD-9442","+","PROTON","-->","PPI","+","CPD-9441"]
["RXN-9204","2.5.1.74",null,"(\"1,4-dihydroxy-2-naphthoate:polyprenyltransferase\")","SOLANESYL-PYROPHOSPHATE","+","DIHYDROXYNAPHTHOATE","+","PROTON","-->","CPD-12118","+","PPI","+","CARBON-DIOXIDE"]
["RXN-9217","2.5.1.74",null,null,"ALL-TRANS-HEXAPRENYL-DIPHOSPHATE","+","DIHYDROXYNAPHTHOATE","+","PROTON","-->","CPD-12116","+","PPI","+","CARBON-DIOXIDE"]
["RXN-9365","2.5.1.74",null,null,"CPD-9972","+","DIHYDROXYNAPHTHOATE","+","PROTON","-->","CPD-12122","+","PPI","+","CARBON-DIOXIDE"]
["RXN-11190","2.5.1.79","(\"ACL5\")","(\"thermospermine synthase\")","S-ADENOSYLMETHIONINAMINE","+","SPERMIDINE","<=>","5-METHYLTHIOADENOSINE","+","CPD-11647","+","PROTON"]
["TRANS-OCTAPRENYLTRANSTRANSFERASE-RXN","2.5.1.84","(\"sds1\")","(\"solanesyl diphosphate synthase\")","GERANYL-PP","+",7,"DELTA3-ISOPENTENYL-PP","-->","SOLANESYL-PYROPHOSPHATE","+",7,"PPI"]
["RXN-11486","2.5.1.85","(\"SPS2\" \"SPS1\")","(\"geranylgeranyl-diphosphate all-trans-nonaprenyl diphosphate synthase\" \"geranylgeranyl-diphosphate all-trans-nonaprenyl diphosphate synthase\")","GERANYLGERANYL-PP","+",5,"DELTA3-ISOPENTENYL-PP","-->","SOLANESYL-PYROPHOSPHATE","+",5,"PPI"]
["RXN-11488","2.5.1.89","(\"uppS\")","(\"geranylgeranyl-diphosphate tri-trans,poly-cis-undecaprenyl-diphosphate synthase\")","CPD0-1028","+",7,"DELTA3-ISOPENTENYL-PP","<=>","tri-<i>trans</i>,hepta-<i>cis</i>-undecaprenyl diphosphate","+",7,"PPI"]
["RXN-9106","2.5.1.91","(\"PDSS1\" \"PDSS2\")","(\"decaprenyl diphosphate synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","+",7,"DELTA3-ISOPENTENYL-PP","-->","CPD-9610","+",7,"PPI"]
["RXN-11802","2.5.1.95","(\"gumL\")","(\"xanthan ketal pyruvate transferase\")","D-Man-&beta;-(1","-->","4)-GlcA-&beta;-(1","-->","2)-6-<i>O</i>-acetyl-D-Man-&alpha;-(1","-->","3)-D-Glc-&beta;-(1","-->","4)-D-Glc-&alpha;-1-diphospho-<i>ditrans,octacis</i>-undecaprenol","+","phospho<i>enol</i>pyruvate","-->","4,6-CH3(COO-)C-D-Man-&beta;-(1","-->","4)-GlcA-&beta;-(1","-->","2)-6-<i>O</i>-acetyl-D-Man-&alpha;-(1","-->","3)-D-Glc-&beta;-(1","-->","4)-D-Glc-&alpha;-1-diphospho-<i>ditrans,octacis</i>-undecaprenol","+","Pi"]
["RXN-12321","2.5.1.96","(\"crtM\")","(\"dehydrosqualene synthase\")",2,"(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","15-<i>cis</i>-4,4'-diapophytoene","+",2,"PPI"]
["RXN0-5200","2.6.1.-","(\"avtA\")","(\"valine-pyruvate aminotransferase\")","an aminated amine donor","+","2-OXOBUTANOATE","<=>","a deaminated amine donor","+","CPD-3686"]
["RXN-10822","2.6.1.-","(\"gabT\")","(\"4-aminobutyrate aminotransferase\")","CPD-11725","+","2-KETOGLUTARATE","-->","CPD-11726","+","GLT"]
["RXN-11724","2.6.1.-","(\"salW\")","(\"3-[(1<i>S</i>)-cyclohex-3-en-1-yl)]-2-oxopropanoate aminotransferase\")","3-[(1<i>S</i>)-cyclohex-3-en-1-yl)]-2-oxopropanoate","+","an aminated amine donor","-->","L-3-cyclohex-2'-enylalanine","+","a deaminated amine donor"]
["RXN-10139","2.6.1.-","(\"TAA1\")","(\"tryptophan aminotransferase\")","TRP","+","PYRUVATE","-->","L-ALPHA-ALANINE","+","INDOLE_PYRUVATE"]
["VALGLU-RXN","2.6.1.-",null,null,"5-ACETAMIDOVALERATE","+","2-KETOGLUTARATE","+","WATER","<=>","GLT","+","CPD-280","+","ACET"]
["R562-RXN","2.6.1.-",null,null,"CPD-884","+","2-KETOGLUTARATE","-->","GLT","+","6-OXO-HEXANOATE"]
["RXNQT-4349","2.6.1.-",null,null,"CPDQT-41","+","a standard &alpha; amino acid","-->","CPDQT-277","+","a 2-oxo carboxylate"]
["ASPAMINOTRANS-RXN","2.6.1.1","(\"Got1\" \"aspB-2\" \"aspC\" \"AAT2\" \"GOT1\" \"GOT1\" \"serC\" \"aspC\")","(\"aspartate aminotransferase, PLP-dependent\" \"phosphoserine aminotransferase\" \"cytoplasmic aspartate aminotransferase\" \"aspartate aminotransferase\" \"aspartate aminotransferase\" \"aspartate aminotransferase\" \"aspartate aminotransferase\" \"aspartate aminotransferase\" \"aspartate transaminase [multifunctional]\")","L-ASPARTATE","+","2-KETOGLUTARATE","<->","GLT","+","OXALACETIC_ACID"]
["ALANINE--OXO-ACID-AMINOTRANSFERASE-RXN","2.6.1.12",null,null,"L-ALPHA-ALANINE","+","a 2-oxo carboxylate","<=>","PYRUVATE","+","an L-amino acid"]
["L-GLN-FRUCT-6-P-AMINOTRANS-RXN","2.6.1.16","(\"Gfpt1\" \"GFPT1\" \"GFA1\" \"ptmF\" \"ptmA\" \"glmS\")","(\"L-glutamine:D-fructose-6-phosphate aminotransferase\" \"D-glucosamine-6-phosphate synthase\" \"glucosamine-6-phosphate synthase\" \"glutamine:fructose-6-phosphate amidotransferase I\" \"glutamine:fructose-6-phosphate amidotransferase\")","FRUCTOSE-6P","+","GLN","-->","D-GLUCOSAMINE-6-P","+","GLT"]
["ALANINE-AMINOTRANSFERASE-RXN","2.6.1.2","(\"aat\" \"GPT\" \"GPT2\" \"TAA1\" \"AOAT2\" \"AOAT1\" \"alaC\" \"alaA\" \"alaB\")","(\"glutamate-pyruvate aminotransferase\" \"glutamate-pyruvate aminotransferase\" \"glutamate-pyruvate aminotransferase\" \"alanine transaminase\" \"alanine transaminase\" \"tryptophan aminotransferase\" \"alanine aminotransferase\" \"alanine aminotransferase 2\" \"alanine aminotransferase 1\" \"alanine aminotransferase\" \"alanine aminotransferase\")","2-KETOGLUTARATE","+","L-ALPHA-ALANINE","<->","GLT","+","PYRUVATE"]
["D-ALANINE-AMINOTRANSFERASE-RXN","2.6.1.21",null,null,"2-KETOGLUTARATE","+","D-ALANINE","<=>","D-GLT","+","PYRUVATE"]
["RXN-7708","2.6.1.28","(\"ARO8\" \"ARO9\")","(\"aromatic amino acid aminotransferase II\" \"aromatic amino acid aminotransferase I\")","MET","+","keto-phenylpyruvate","-->","CPD-479","+","PHE"]
["DIAMTRANSAM-RXN","2.6.1.29","(\"ygjG\")","(\"putrescine aminotransferase / diamine transaminase\")","an aliphatic &alpha;,&omega;-diamine","+","2-KETOGLUTARATE","<->","GLT","+","an aliphatic &omega;-aminoaldehyde"]
["2.6.1.33-RXN","2.6.1.33","(\"desI\" \"eryCIV\")","(\"dTDP-4-amino-4,6-dideoxy-<small>D</small>-glucose transaminase\" \"dTDP-4-amino-4,6-dideoxy-<small>D</small>-glucose transaminase\")","2-KETOGLUTARATE","+","dTDP-4-amino-4,6-dideoxy-&alpha;-D-glucopyranose","<--","GLT","+","dTDP-4-dehydro-6-deoxy-&alpha;-D-glucose"]
["2.6.1.34-RXN","2.6.1.34",null,null,"2-KETOGLUTARATE","+","UDP-2-ACETAMIDO-4-AMINO-246-TRIDEOXYGL","<=>","GLT","+","UDP-2-ACETAMIDO-4-DEHYDRO-26-DIDEOXYGLU"]
["2-AMINOADIPATE-AMINOTRANSFERASE-RXN","2.6.1.39","(\"lysN\" \"Aadat\" \"AADAT\")","(\"2-aminoadipate-2-oxoglutarate aminotransferase\" \"&alpha;-aminoadipate aminotransferase\" \"&alpha;-aminoadipate aminotransferase\")","CPD-468","+","2-KETOGLUTARATE","<->","GLT","+","2K-ADIPATE"]
["BRANCHED-CHAINAMINOTRANSFERVAL-RXN","2.6.1.42","(\"ilvE\" \"BAT1\" \"ilvE\" \"ilvE\")","(\"branched-chain amino-acid aminotransferase\" \"branched-chain amino acid aminotransferase\" \"branched-chain amino acid aminotransferase\" \"branched-chain-amino-acid aminotransferase\" \"branched chain amino acid transaminase\")","VAL","+","2-KETOGLUTARATE","<->","GLT","+","2-KETO-ISOVALERATE"]
["SERINE--GLYOXYLATE-AMINOTRANSFERASE-RXN","2.6.1.45","(\"sgaA\" \"sgaA\")","(\"serine-glyoxylate aminotransferase\" \"serine-glyoxylate aminotransferase\")","GLYOX","+","SER","-->","OH-PYR","+","GLY"]
["2.6.1.46-RXN","2.6.1.46","(\"ectB\")","(\"diaminobutyrate aminotransferase\")","PYRUVATE","+","CPD-470","<->","L-ASPARTATE-SEMIALDEHYDE","+","L-ALPHA-ALANINE"]
["2.6.1.50-RXN","2.6.1.50","(\"stsC\")","(\"L-glutamine:2-keto-<i>myo</i>-inositol aminotransferase\")","CPD-365","+","GLN","<->","CPD-1105","+","2-KETO-GLUTARAMATE"]
["RXN-2301","2.6.1.55","(\"toa\")","(\"taurine:2-oxoglutarate aminotransferase\" \"taurine:&alpha;-ketoglutarate aminotransferase\")","TAURINE","+","2-KETOGLUTARATE","<->","GLT","+","SULFOACETALDEHYDE"]
["2.6.1.57-RXN","2.6.1.57",null,null,"an aromatic amino acid","+","2-KETOGLUTARATE","+",3,"PROTON","<=>","an aromatic oxo-acid","+","GLT"]
["RXN3O-4157","2.6.1.58","(\"ARO9\" \"TAA1\")","(\"tryptophan aminotransferase\" \"aromatic amino acid aminotransferase II\")","TYR","+","PYRUVATE","-->","P-HYDROXY-PHENYLPYRUVATE","+","L-ALPHA-ALANINE"]
["2.6.1.60-RXN","2.6.1.60",null,null,"GLYOX","+","an aromatic amino acid","+",3,"PROTON","<=>","GLY","+","an aromatic oxo-acid"]
["VALINE-PYRUVATE-AMINOTRANSFER-RXN","2.6.1.66","(\"avtA\")","(\"valine-pyruvate aminotransferase\")","PYRUVATE","+","VAL","<->","L-ALPHA-ALANINE","+","2-KETO-ISOVALERATE"]
["2.6.1.70-RXN","2.6.1.70",null,null,"keto-phenylpyruvate","+","L-ASPARTATE","<=>","PHE","+","OXALACETIC_ACID"]
["LYSINE--PYRUVATE-6-AMINOTRANSFERASE-RXN","2.6.1.71",null,"(\"L-lysine:pyruvate aminotransferase\")","PYRUVATE","+","LYS","-->","L-ALPHA-ALANINE","+","(<i>S</i>)-2-amino-6-oxohexanoate"]
["R101-RXN","2.6.1.76","(\"ectB\" \"dat\" \"pvdH\" \"rhbA\" \"VC1625\")","(\"L-2,4-diaminobutyrate aminotransferase/decarboxylase\" \"diaminobutyrate--2-oxoglutarate transaminase\" \"L-2,4-diaminobutyrate:2-ketoglutarate 4-aminotransferase\" \"diaminobutyrate aminotransferase\" \"diaminobutyrate aminotransferase\")","CPD-470","+","2-KETOGLUTARATE","<->","L-ASPARTATE-SEMIALDEHYDE","+","GLT"]
["2.6.1.80-RXN","2.6.1.80","(\"OsNAAT1\" \"naatA\" \"naatB\")","(\"nicotianamine transferase\" \"nicotianamine transferase\" \"nicotianamine transferase\")","CPD-463","+","2-KETOGLUTARATE","-->","GLT","+","CPD-7228"]
["RXN-7737","2.6.1.83","(\"AT4G33680\" \"dapL\")","(\"L,L-diaminopimelate aminotransferase\" \"L,L-diaminopimelate aminotransferase\")","LL-DIAMINOPIMELATE","+","2-KETOGLUTARATE","<--","(<i>S</i>)-2,3,4,5-tetrahydrodipicolinate","+","GLT","+","WATER","+","PROTON"]
["RXN-8956","2.6.1.84","(\"aruH\")","(\"L-arginine:pyruvate transaminase\")","ARG","+","PYRUVATE","-->","CPD-824","+","L-ALPHA-ALANINE"]
["RXN-12810","2.6.1.89",null,null,"dTDP-3-amino-3,6-dideoxy-&alpha;-D-glucopyranose","+","2-KETOGLUTARATE","<=>","dTDP-3-dehydro-6-deoxy-&alpha;-D-glucopyranose","+","GLT"]
["OXIMINOTRANSFERASE-RXN","2.6.3.1",null,null,"ACETONE","+","CPD-3344","<=>","ACETONE-OXIME","+","PYRUVATE"]
["RXN-12304","2.7.1.-","(\"AT5G58560\")","(\"prenyl alcohol kinase\")","(<i>2E,6E</i>)-farnesol","+","ATP","<=>","2-<i>trans</i>,-6-<i>trans</i>-farnesyl monophosphate","+","ADP","+","PROTON"]
["RXN-12325","2.7.1.-","(\"AT5G58560\")","(\"prenyl alcohol kinase\")","CPD-9087","+","ATP","<=>","all-<i>trans</i>-geranyl-geranyl monophosphate","+","ADP","+","PROTON"]
["RXN-11710","2.7.1.-","(\"gtp3\")","(\"glycerol-2-phosphotransferase\")","GLYCEROL","+","ATP","-->","CPD-536","+","ADP","+","PROTON"]
["RXN0-6564","2.7.1.-","(\"thrB\")","(\"homoserine kinase\")","CPD0-2189","+","ATP","<=>","4-PHOSPHONOOXY-THREONINE","+","ADP","+","PROTON"]
["RXN0-5121","2.7.1.-","(\"waaP\")","(\"lipopolysaccharide core heptose (I) kinase\")","glucosyl-(heptosyl)<sub>2</sub>-Kdo<sub>2</sub>-lipid A","+","ATP","-->","glucosyl-(heptosyl)<sub>2</sub>-Kdo<sub>2</sub>-lipid A-phosphate","+","ADP","+","PROTON"]
["RXN0-5123","2.7.1.-","(\"waaY\")","(\"lipopolysaccharide core heptose (II) kinase\")","glucosyl-(heptosyl)<sub>3</sub>-Kdo<sub>2</sub>-lipid A-phosphate","+","ATP","-->","glucosyl-(heptosyl)<sub>3</sub>-Kdo<sub>2</sub>-lipid A-bisphosphate","+","ADP","+","PROTON"]
["RXN-12960","2.7.1.-",null,null,"ATP","+","ALPHA-MALTOSE","<=>","ADP","+","maltose-1-phosphate","+","PROTON"]
["PHOSPHOGLUCOKINASE-RXN","2.7.1.10",null,null,"GLC-1-P","+","ATP","<=>","ALPHA-GLUCOSE-16-BISPHOSPHATE","+","ADP","+","PROTON"]
["6-PHOSPHOFRUCTO-2-KINASE-RXN","2.7.1.105",null,null,"FRUCTOSE-6P","+","ATP","<=>","CPD-535","+","ADP","+","PROTON"]
["GLUCOSE-16-BISPHOSPHATE-SYNTHASE-RXN","2.7.1.106",null,null,"GLC-1-P","+","1,3-bisphospho-D-glycerate","<=>","ALPHA-GLUCOSE-16-BISPHOSPHATE","+","G3P","+","PROTON"]
["AMP--THYMIDINE-KINASE-RXN","2.7.1.114",null,null,"AMP","+","THYMIDINE","<=>","TMP","+","ADENOSINE"]
["XYLITOL-KINASE-RXN","2.7.1.122",null,null,"D-xylitol","+","ATP","<=>","CPD-496","+","ADP","+","PROTON"]
["DEHYDOGLUCONOKINASE-RXN","2.7.1.13",null,"(\"2-ketogluconokinase\")","2-keto-D-gluconate","+","ATP","-->","CPD-339","+","ADP","+","PROTON"]
["MACROLIDE-2-KINASE-RXN","2.7.1.136",null,null,"OLEANDOMYCIN","+","ATP","<=>","OLEANDOMYCIN-2-O-PHOSPHATE","+","ADP","+","PROTON"]
["2.7.1.140-RXN","2.7.1.140","(\"IPK2&alpha;\" \"IPK2&beta;\" \"IPMK\")","(\"inositol 1,3,4,6-tetrakisphosphate 5-kinase\" \"inositol-1,3,4,6-tetrakis phosphate 5-kinase\" \"inositol polyphosphate multiple-kinase 2&beta;\" \"inositol polyphosphate multiple-kinase 2&alpha;\")","CPD-505","+","ATP","-->","CPD-1107","+","ADP","+","PROTON"]
["2.7.1.145-RXN","2.7.1.145",null,null,"a deoxynucleoside","+","ATP","<=>","a deoxyribonucleoside monophosphate","+","ADP"]
["RXN-10957","2.7.1.149","(\"PIP4K2A\")","(\"phosphatidylinositol-5-phosphate 4-kinase\")","a 1-phosphatidyl-1D-myo-inositol 3-phosphate","+","ATP","<=>","a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate","+","ADP","+","PROTON"]
["2.7.1.149-RXN","2.7.1.149","(\"PIP4K2A\")","(\"phosphatidylinositol-5-phosphate 4-kinase\")","a 1-phosphatidyl-1D-myo-inositol 5-phosphate","+","ATP","-->","a 1-phosphatidyl-1D-<i>myo</i>-inositol 4,5-bisphosphate","+","ADP","+","PROTON"]
["RXN-7184","2.7.1.151","(\"IPK2&alpha;\" \"IPK2&beta;\" \"IPK2\")","(\"inositol polyphosphate multikinase\" \"inositol polyphosphate multiple-kinase 2&beta;\" \"inositol polyphosphate multiple-kinase 2&alpha;\")","CPD-506","+","ATP","-->","CPD-1107","+","ADP","+","PROTON"]
["2.7.1.156-RXN","2.7.1.156","(\"cobU\" \"cobP\")","(\"CobP\" \"CobU\")","a purine triphosphate","+","ADENOSYLCOBINAMIDE","<=>","ADENOSYLCOBINAMIDE-P","+","a purine diphosphate"]
["RXN-7163","2.7.1.158","(\"IPK1\" \"IPK1\" \"IPPK\")","(\"inositol-1,3,4,5,6-pentakisphosphate 2-kinase\" \"inositol (1,3,4,5,6)-pentakisphosphate 2-kinase\" \"Ins(1,4,5,6)P<sub>4</sub> 2-kinase / Ins(1,3,4,5,6)P<sub>5</sub> 2-kinase\" \"polyphosphate 2-kinase\")","CPD-1107","+","ATP","-->","MI-HEXAKISPHOSPHATE","+","ADP","+","PROTON"]
["RIBULOKIN-RXN","2.7.1.16","(\"araB\")","(\"L-ribulokinase\")","ATP","+","L(or D)-ribulose","-->","ADP","+","L(or D)-ribulose 5-phosphate"]
["RXN-10030","2.7.1.163",null,null,"HYGROMYCIN-B","+","ATP","<=>","CPD-10790","+","ADP","+","PROTON"]
["RXN-11364","2.7.1.168","(\"hddA\")","(\"D-<i>glycero</i>-&alpha;-D-<i>manno</i>-heptose-7-phosphate kinase\")","D-<i>glycero</i>-&alpha;-D-<i>manno</i>-heptose-7-phosphate","+","ATP","-->","CPD-12334","+","ADP","+","PROTON"]
["RXN-12003","2.7.1.172","(\"FN3KRP\")","(\"ribulosamine-3-kinase\")","a [protein]-<i>N</i><sup>6</sup>-D-ribulosyl-L-lysine","+","ATP","<=>","a [protein]-<i>N</i><sup>6</sup>-(3-<i>O</i>-phospho-D-ribulosyl)-L-lysine","+","ADP"]
["PHOSPHORIBOKINASE-RXN","2.7.1.18",null,null,"RIBOSE-5P","+","ATP","<=>","RIBOSE-15-BISPHOSPHATE","+","ADP","+","PROTON"]
["DURIDKI-RXN","2.7.1.21","(\"tdk\")","(\"thymidine kinase / deoxyuridine kinase\")","DEOXYURIDINE","+","ATP","-->","DUMP","+","ADP","+","PROTON"]
["RIBOFLAVINKIN-RXN","2.7.1.26","(\"FMN1\" \"ribC\" \"AT4G21470\" \"RFK\" \"ribF\")","(\"bifunctional riboflavin kinase / FMN adenylyltransferase\" \"riboflavin kinase\" \"bifunctional riboflavin kinase / FMN adenylyltransferase\" \"FMN adenylyltransferase / riboflavin kinase\" \"riboflavin kinase\")","RIBOFLAVIN","+","ATP","-->","FMN","+","ADP","+","PROTON"]
["TRIOKINASE-RXN","2.7.1.28",null,null,"GLYCERALD","+","ATP","-->","GAP","+","ADP","+","PROTON"]
["GLYCEROL-KIN-RXN","2.7.1.30","(\"glpK1\" \"glpK2\" \"At1g80460\" \"glpK\")","(\"glycerol kinase\" \"glycerol kinase\" \"glycerol kinase 2\" \"glycerol kinase 1\")","GLYCEROL","+","ATP","<->","GLYCEROL-3P","+","ADP","+","PROTON"]
["PYRIDOXKIN-RXN","2.7.1.35","(\"pdxK\" \"pdxY\")","(\"pyridoxal kinase 2\" \"pyridoxamine kinase / hydroxymethylpyrimidine kinase / pyridoxal kinase\")","ATP","+","PYRIDOXAL","-->","ADP","+","PYRIDOXAL_PHOSPHATE","+","PROTON"]
["RXN-11503","2.7.1.4",null,"(\"hexokinase\")","D-fructose","+","ATP","-->","FRUCTOSE-6P","+","ADP","+","PROTON"]
["GALACTURONOKINASE-RXN","2.7.1.44",null,"(\"D-galacturonokinase\")","D-GALACTURONATE","+","ATP","-->","CPD-501","+","ADP","+","PROTON"]
["DEOXYGLUCONOKIN-RXN","2.7.1.45","(\"kdgK\" \"kdgK\" \"kdgK\")","(\"2-keto-3-deoxygluconokinase\" \"2-dehydro-3-deoxy-D-gluconate kinase\" \"2-keto-3-deoxy-gluconate kinase\")","2-DEHYDRO-3-DEOXY-D-GLUCONATE","+","ATP","-->","2-KETO-3-DEOXY-6-P-GLUCONATE","+","ADP","+","PROTON"]
["OHMETPYRKIN-RXN","2.7.1.49","(\"TH1\" \"thiD\" \"thiD\" \"pdxK\")","(\"pyridoxamine kinase / hydroxymethylpyrimidine kinase / pyridoxal kinase\" \"hydroxymethylpyrimidine kinase / phosphohydroxymethylpyrimidine kinase\" \"4-amino-2-methyl-5-phosphomethylpyrimidine kinase\" \"4-amino-2-methyl-5-phosphomethylpyrimidine kinase\")","ATP","+","HMP","<->","ADP","+","4-amino-2-methyl-5-phosphomethylpyrimidine","+","PROTON"]
["LYXK-RXN","2.7.1.53","(\"lyxK\")","(\"L-xylulose kinase\")","L-XYLULOSE","+","ATP","-->","L-XYLULOSE-5-P","+","ADP","+","PROTON"]
["N-ACETYLGLUCOSAMINE-KINASE-RXN","2.7.1.59","(\"nagK\")","(\"N-acetyl-D-glucosamine kinase\" \"<i>N</i>-acetylglucosamine kinase\")","<i>N</i>-acetyl-&beta;-D-glucosamine","+","ATP","-->","N-ACETYL-D-GLUCOSAMINE-6-P","+","ADP","+","PROTON"]
["GALACTOKIN-RXN","2.7.1.6","(\"galK\" \"AGK1\" \"GALK\" \"galK\")","(\"galactokinase\" \"galactokinase\" \"galactokinase\" \"galactokinase\" \"galactokinase\")","ALPHA-D-GALACTOSE","+","ATP","<->","GALACTOSE-1P","+","ADP","+","PROTON"]
["2.7.1.62-RXN","2.7.1.62",null,null,"PHOSPHORAMIDATE","+","a hexose","<=>","AMMONIA","+","an &alpha;-hexose-1-phosphate"]
["1-PHOSPHATIDYLINOSITOL-KINASE-RXN","2.7.1.67","(\"PI4KA\" \"PI4KB\" \"PI4K2A\" \"PI4K2B\")","(\"phosphatidylinositol 4-kinase type-2 beta\" \"phosphatidylinositol 4-kinase type 2-alpha\" \"phosphatidylinositol 4-kinase beta\" \"phosphatidylinositol 4 kinase alpha\")","an L-1-phosphatidyl-inositol","+","ATP","-->","a 1-phosphatidyl-1D-<i>myo</i>-inositol 4-phosphate","+","ADP","+","PROTON"]
["FRUCTOSEPHOSPHO-RXN","2.7.1.69",null,null,"D-fructose","+","a protein-<i>N<sup>&pi;</sup></i>-phospho-L-histidine","<=>","a [protein]-L-histidine","+","FRU1P","+","WATER"]
["MANNKIN-RXN","2.7.1.7","(\"Hxk2\")","(\"mannokinase\" \"hexokinase\" \"mannokinase\" \"hexokinase\")","MANNOSE","+","ATP","-->","D-mannose 6-phosphate","+","ADP","+","PROTON"]
["DEOXYCYTIDINE-KINASE-RXN","2.7.1.74",null,null,"DEOXYCYTIDINE","+","a nucleoside triphosphate","<=>","DCMP","+","a nucleoside diphosphate","+","PROTON"]
["GLUCOSAMINE-KINASE-RXN","2.7.1.8","(\"gspK\")","(\"glucosamine kinase\")","GLUCOSAMINE","+","ATP","-->","D-GLUCOSAMINE-6-P","+","ADP"]
["ALKYLGLYCERONE-KINASE-RXN","2.7.1.84",null,null,"O-ALKYLGLYCERONE","+","ATP","+","PROTON","<=>","O-ALKYLGLYCERONE-PHOSPHATE","+","ADP"]
["BETA-GLUCOSIDE-KINASE-RXN","2.7.1.85",null,null,"CELLOBIOSE","+","ATP","<=>","CPD-507","+","ADP","+","PROTON"]
["THIKIN-RXN","2.7.1.89","(\"thiK\")","(\"thiamin kinase\")","THIAMINE","+","ATP","-->","thiamin phosphate","+","ADP","+","PROTON"]
["ALKYLGLYCEROL-KINASE-RXN","2.7.1.93",null,null,"1-alkyl-<i>sn</i>-glycerol","+","ATP","<=>","a 1-alkyl-<i>sn</i>-glycerol-3-phosphate","+","ADP","+","PROTON"]
["PROTEIN-KINASE-RXN","2.7.11.1","(\"yeaG\" \"rdoA\")","(\"serine/threonine protein kinase\" \"protein kinase\")","a protein","+","ATP","-->","a phosphoprotein","+","ADP"]
["2.7.11.10-RXN","2.7.11.10",null,null,"ATP","+","an I&kappa;B protein","<=>","ADP","+","a phosphorylated I&kappa;B protein"]
["2.7.11.15-RXN","2.7.11.15",null,null,"ATP","+","a &beta;-adrenergic receptor","<=>","ADP","+","a phosphorylated &beta;-adrenergic receptor"]
["2.7.11.2-RXN","2.7.11.2",null,null,"ATP","+","a pyruvate dehydrogenase","<=>","ADP","+","a phosphorylated pyruvate dehydrogenase"]
["2.7.11.24-RXN","2.7.11.24",null,null,"ATP","+","a protein","<=>","ADP","+","a phosphoprotein"]
["2.7.11.25-RXN","2.7.11.25",null,null,"ATP","+","mitogen-activated protein kinase kinase","<=>","ADP","+","phosphorylated mitogen-activated protein kinase kinase"]
["2.7.11.29-RXN","2.7.11.29",null,null,"ATP","+","[low-density-lipoprotein receptor]-L-serine","<=>","ADP","+","[low-density-lipoprotein receptor]-O-phospho-L-serine"]
["PHOSICITDEHASE-RXN","2.7.11.5","(\"aceK\")","(\"isocitrate dehydrogenase phosphatase / isocitrate dehydrogenase kinase\")","an isocitrate dehydrogenase","+","ATP","-->","a phosphorylated isocitrate dehydrogenase","+","ADP"]
["2.7.12.1-RXN","2.7.12.1",null,null,"ATP","+","a protein","<=>","ADP","+","a phosphoprotein"]
["2.7.12.2-RXN","2.7.12.2",null,null,"ATP","+","a protein","<=>","ADP","+","a phosphoprotein"]
["RXN-7958","2.7.2.1",null,null,"ATP","+","PROPIONATE","<=>","ADP","+","PROPIONYL-P"]
["BRANCHED-CHAIN-FATTY-ACID-KINASE-RXN","2.7.2.14",null,null,"ISOBUTYRATE","+","ATP","<=>","ISOBUTANOATE-P","+","ADP"]
["ASPARTATEKIN-RXN","2.7.2.4","(\"lysC&alpha;\" \"lysC&beta;\" \"lysC&alpha;\" \"lysC&beta;\" \"yclM\" \"AT3G02020\" \"metL\" \"thrA\" \"lysC\")","(\"aspartate kinase III\" \"aspartate kinase / homoserine dehydrogenase\" \"aspartate kinase / homoserine dehydrogenase\" \"aspartate kinase\" \"aspartate kinase III\" \"aspartate kinase II\" \"aspartokinase\" \"aspartokinase\")","L-ASPARTATE","+","ATP","<->","L-BETA-ASPARTYL-P","+","ADP"]
["FORMATE-KINASE-RXN","2.7.2.6",null,null,"FORMATE","+","ATP","<=>","CPD-495","+","ADP"]
["CREATINE-KINASE-RXN","2.7.3.2","(\"CKM\" \"CKB\" \"CKMT1A\" \"CKMT1B\" \"CKMT2\")","(\"sarcomeric mitochondrial creatine kinase\" \"ubiquitous mitochondrial creatine kinase\" \"creatine kinase MB isoform\" \"creatine kinase BB isoform\" \"creatine kinase MM isoform\")","CREATINE","+","ATP","<->","CREATINE-P","+","ADP","+","PROTON"]
["HYPOTAUROCYAMINE-KINASE-RXN","2.7.3.6",null,null,"HYPOTAUROCYAMINE","+","ATP","<=>","NOMEGA-PHOSPHOHYPOTAUROCYAMINE","+","ADP","+","PROTON"]
["RXN-7763","2.7.4.-",null,"(\"phytyl-P kinase\")","CPD-7025","+","a nucleoside triphosphate","-->","PHYTYL-PYROPHOSPHATE","+","a nucleoside diphosphate"]
["RXN-11628","2.7.4.-",null,null,"all-<i>trans</i>-geranyl-geranyl monophosphate","+","CTP","<=>","GERANYLGERANYL-PP","+","CDP"]
["RXN-7912","2.7.4.12",null,null,"ATP","+","TMP","<=>","ADP","+","TDP"]
["THIAMIN-DIPHOSPHATE-KINASE-RXN","2.7.4.15",null,null,"thiamin diphosphate","+","ATP","<=>","CPD-611","+","ADP"]
["PHOSPHOMEVALONATE-KINASE-RXN","2.7.4.2","(\"erg8\" \"PMVK\")","(\"phosphomevalonate kinase\" \"phosphomevalonate kinase\" \"phosphomevalonate kinase\")","CPD-499","+","ATP","<->","CPD-641","+","ADP"]
["2.7.4.20-RXN","2.7.4.20",null,null,"CPD-224","+","(polyphosphate)<sub>(n)</sub>","<=>","a dolichyl phosphate","+","(polyphosphate)<sub>(n+1)</sub>"]
["2.7.4.22-RXN","2.7.4.22","(\"pyrH\" \"pyrH\")","(\"uridylate kinase\" \"uridylate kinase\")","ATP","+","UMP","<->","ADP","+","UDP"]
["RXN-10979","2.7.4.24","(\"PPIP5K1\" \"PPIP5K2\")","(\"inositol hexakisphosphate/diphosphoinositol-pentakisphosphate kinase 2\" \"inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 1\")","5-DIPHOSPHO-1D-MYO-INOSITOL-12346P","+","ATP","-->","CPD-11939","+","ADP"]
["NUCLEOSIDE-PHOSPHATE-KINASE-RXN","2.7.4.4",null,null,"ATP","+","a nucleoside monophosphate","<=>","ADP","+","a nucleoside diphosphate"]
["DTDPKIN-RXN","2.7.4.6","(\"NME1\" \"NME2\" \"ndk\" \"ndk\")","(\"nucleoside diphosphate kinase\" \"nucleoside-diphosphate kinase\" \"nucleoside diphosphate kinase\")","TDP","+","ATP","-->","TTP","+","ADP"]
["DGDPKIN-RXN","2.7.4.6","(\"NME1\" \"NME2\" \"ndk\")","(\"nucleoside diphosphate kinase\" \"nucleoside diphosphate kinase\")","dGDP","+","ATP","-->","DGTP","+","ADP"]
["GUANYL-KIN-RXN","2.7.4.8","(\"gmk\" \"gmk\")","(\"guanylate kinase\" \"guanylate kinase\")","GMP","+","ATP","<->","GDP","+","ADP"]
["NUCLEOTIDE-PYROPHOSPHOKINASE-RXN","2.7.6.4",null,null,"a nucleoside monophosphate","+","ATP","<=>","5-PHOSPHONUCLEOSIDE-3-DIPHOSPHATE","+","AMP","+","PROTON"]
["GTPPYPHOSKIN-RXN","2.7.6.5","(\"relA\")","(\"GDP pyrophosphokinase / GTP pyrophosphokinase\")","GTP","+","ATP","-->","GDP-TP","+","AMP"]
["RXN-11988","2.7.7.-","(\"jadQ\")","(\"glucose-1-phosphate nucleotidyltransferase\")","GLC-1-P","+","a nucleoside triphosphate","+","PROTON","-->","an NDP-&alpha;-D-glucose","+","PPI"]
["RXN4FS-3","2.7.7.-",null,"(\"N-dimethylphosphoethanolamine cytidylyltransferase\")","CPD-5441","+","CTP","+","PROTON","-->","CDP-<i>N</i>-dimethylethanolamine","+","PPI"]
["GALACTURIDYLYLTRANS-RXN","2.7.7.12","(\"UT\" \"galT\")","(\"galactose-1-phosphate uridylyltransferase\" \"galactose-1-phosphate uridylyltransferase\" \"galactose 1-phosphate uridyl transferase\")","UDP-GLUCOSE","+","GALACTOSE-1P","<->","GLC-1-P","+","UDP-GALACTOSE"]
["2.7.7.13-RXN","2.7.7.13","(\"CYT1\" \"algA\" \"GMPP\" \"PH0925\" \"cpsB\")","(\"mannose-1-phosphate guanylyltransferase\" \"mannose-1-phosphate-guanyltransferase\" \"GDP-D-mannose pyrophosphorylase / phosphomannose isomerase\" \"GDP-D-glucose pyrophosphorylase / GDP-D-mannose pyrophosphorylase\" \"phosphomannose isomerase / GDP-D-mannose pyrophosphorylase\" \"GDP-D-mannose pyrophosphorylase\")","MANNOSE-1P","+","GTP","+","PROTON","<->","GDP-MANNOSE","+","PPI"]
["FADSYN-RXN","2.7.7.2","(\"FAD1\" \"ribC\" \"AT4G21470\" \"FLAD1\" \"ribL\" \"ribF\")","(\"bifunctional riboflavin kinase / FMN adenylyltransferase\" \"FAD synthase\" \"FAD synthetase\" \"bifunctional riboflavin kinase / FMN adenylyltransferase\" \"FMN adenylyltransferase / riboflavin kinase\" \"FAD synthetase\")","FMN","+","ATP","+",2,"PROTON","-->","FAD","+","PPI"]
["2.7.7.28-RXN","2.7.7.28",null,null,"a nucleoside triphosphate","+","an &alpha;-D-aldose-1-phosphate","+","PROTON","<=>","PPI","+","NDP-HEXOSE"]
["2.7.7.33-RXN","2.7.7.33","(\"ascA\")","(\"&alpha;-D-glucose-1-phosphate cytidylyltransferase\" \"glucose-1-phosphate nucleotidyltransferase\")","GLC-1-P","+","CTP","+","PROTON","<->","CDP-&alpha;-D-glucose","+","PPI"]
["2.7.7.34-RXN","2.7.7.34","(\"GMPP\")","(\"GDP-D-glucose pyrophosphorylase / GDP-D-mannose pyrophosphorylase\" \"glucose-1-phosphate guanylyltransferase\" \"glucose-1-phosphate nucleotidyltransferase\")","GLC-1-P","+","GTP","+","PROTON","<->","GDP-D-GLUCOSE","+","PPI"]
["RXN-7381","2.7.7.37",null,null,"CPD-1825","+","UDP","+","PROTON","<=>","UDP-L-ARABINOSE","+","Pi"]
["SULFATE-ADENYLYLTRANS-RXN","2.7.7.4","(\"met3\" \"APS1\" \"APS3\" \"APS4\" \"APS2\" \"sat\" \"sat\" \"sat\" \"cysD\" \"cysN\" \"cysN\" \"cysD\")","(\"sulfate adenylyltransferase\" \"sulfate adenylyltransferase\" \"sulfate adenylyltransferase\" \"sulfate adenylyltransferase\" \"sulfate adenylyltransferase\" \"sulfate adenylyltransferase\" \"sulfate adenylyltransferase\" \"ATP sulfurylase\" \"sulfate adenylyltransferase\" \"sulfate adenylyltransferase\" \"ATP sulfurylase\" \"sulfate adenylyltransferase\" \"sulfate adenylyltransferase\")","SULFATE","+","ATP","+","PROTON","<->","APS","+","PPI"]
["RXN-9990","2.7.7.43","(\"Cmas\" \"Cmas\" \"neuA\")","(\"cytidine 5'-monophosphate <i>N</i>-acetylneuraminate synthetase\" \"cytidine 5'-monophosphate <i>N</i>-acetylneuraminate synthetase\" \"cytidine 5'-monophosphate <i>N</i>-acetylneuraminate synthetase\")","N-ACETYLNEURAMINATE","+","CTP","-->","CMP-N-ACETYL-NEURAMINATE","+","PPI"]
["ACYLNEURAMINATE-CYTIDYLYLTRANSFERASE-RXN","2.7.7.43",null,null,"an <i>N</i>-acylneuraminate","+","CTP","+","PROTON","<=>","a CMP-<i>N</i>-acylneuraminate","+","PPI"]
["RNA-DIRECTED-RNA-POLYMERASE-RXN","2.7.7.48",null,null,"RNA<sub>(n)</sub>","+","a nucleoside triphosphate","<=>","RNA<sub>(n+1)</sub>","+","PPI"]
["RNA-URIDYLYLTRANSFERASE-RXN","2.7.7.52",null,"(\"RNA polymerase, core enzyme\")","RNA<sub>(n)</sub>","+","UTP","<=>","RNA<sub>(n+1)</sub>","+","PPI"]
["RXN0-6482","2.7.7.56","(\"rph\")","(\"RNase PH\")","a tRNA precursor with a short 3' extension","+","n ","Pi","-->","an uncharged tRNA","+","n ","a ribonucleoside diphosphate"]
["TRNA-NUCLEOTIDYLTRANSFERASE-RXN","2.7.7.56","(\"rph\")","(\"RNase PH\")","RNA<sub>(n+1)</sub>","+","Pi","<=>","RNA<sub>(n)</sub>","+","a nucleoside diphosphate"]
["2.7.7.60-RXN","2.7.7.60","(\"MCT\" \"ispD\")","(\"4-diphosphocytidyl-2C-methyl-D-erythritol synthase\" \"4-diphosphocytidyl-2C-methyl-D-erythritol synthase\")","2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE","+","CTP","+","PROTON","<->","4-CYTIDINE-5-DIPHOSPHO-2-C","+","PPI"]
["RXN-8655","2.7.7.63","(\"lplA\" \"lplB\" \"lplA\")","(\"lipoyl-protein ligase A\" \"lipoate-protein ligase A\")","lipoyl-adenylate","+","a non-lipoylated protein-lipoyl domain","-->","a lipoylated protein lipoyl-domain","+","AMP"]
["RXN-8077","2.7.7.68","(\"cofC\")","(\"2-phospho-L-lactate guanylyltransferase\")","S-PHOSPHOLACTATE","+","GTP","+","PROTON","-->","CPD-7601","+","PPI"]
["RXNQT-4141","2.7.7.69","(\"VTC5\" \"VTC2\")","(\"GDP-L-galactose phosphorylase\" \"GDP-L-galactose phosphorylase\")","GDP-L-GALACTOSE","+","Pi","-->","GDP","+","CPDQT-4","+","PROTON"]
["RXN-9789","2.7.7.73","(\"thiF\" \"thiF\")","(\"sulfur carrier protein ThiS adenylyltransferase\" \"[sulfur-carrier protein ThiS] adenylyltransferase\")","a ThiS sulfur-carrier protein","+","ATP","-->","a carboxy-adenylated-[ThiS sulfur-carrier protein]","+","PPI"]
["RXN-12486","2.7.7.78","(\"C15orf58\")","(\"GDP-D-glucose phosphorylase\")","GDP-D-GLUCOSE","+","Pi","<->","GLC-1-P","+","GDP","+","PROTON"]
["RXN-11361","2.7.7.80","(\"MOCS3\" \"moeB\")","(\"molybdopterin-synthase adenylyltransferase\" \"MOCS3 adenylyltransferase/sulfurtransferase\")","a small subunit of molybdopterin synthase","+","ATP","-->","a carboxy-adenylated small subunit of molybdopterin synthase","+","PPI"]
["GLUC1PURIDYLTRANS-RXN","2.7.7.9","(\"galU\" \"UGP\" \"gtaB\" \"USP\" \"UGP2\" \"Ugp2\" \"AT5G52560\" \"galU\")","(\"UTP--glucose-1-phosphate uridylyltransferase\" \"UTP:glucose-1-phosphate uridylyltransferase\" \"UDP-glucose pyrophosphorylase 2\" \"UDP-glucose pyrophosphorylase\" \"UDP-L-arabinose pyrophosphorylase [multifunctional]\" \"UDP-glucose pyrophosphorylase / UDP-galactose pyrophosphorylase\" \"UTP-glucose-1-phosphate uridylyltransferase\" \"UDP-glucose pyrophosphorylase\" \"UDP-glucose pyrophosphorylase\")","GLC-1-P","+","UTP","+","PROTON","<->","UDP-GLUCOSE","+","PPI"]
["CARDIOLIPSYN-RXN","2.7.8.-","(\"ybhO\" \"cls\")","(\"cardiolipin synthase\" \"cardiolipin synthase 2\")",2,"an L-1-phosphatidyl-glycerol","<->","a cardiolipin","+","GLYCEROL"]
["2.7.8.10-RXN","2.7.8.10",null,null,"SPHINGOSINE","+","CDP-CHOLINE","<=>","sphingosylphosphorylcholine","+","CMP","+","PROTON"]
["PHOSNACMURPENTATRANS-RXN","2.7.8.13","(\"mraY\")","(\"phospho-N-acetylmuramoyl-pentapeptide transferase\")","C1","+","<i>ditrans,octacis</i>-undecaprenyl phosphate","<->","C5","+","UMP"]
["RXN-8975","2.7.8.13","(\"mraY\")","(\"phospho-N-acetylmuramoyl-pentapeptide-transferase\")","C3","+","<i>ditrans,octacis</i>-undecaprenyl phosphate","<->","C4","+","UMP"]
["2.7.8.18-RXN","2.7.8.18",null,null,"UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","+","UDP-GALACTOSE","<=>","CPD-483","+","UMP","+","PROTON"]
["2.7.8.22-RXN","2.7.8.22",null,null,"a 1-alkenyl-2-acylglycerol","+","CDP-CHOLINE","<=>","a plasmenylcholine","+","CMP","+","PROTON"]
["2.7.8.25-RXN","2.7.8.25","(\"mdcB\" \"citG\")","(\"triphosphoribosyl-dephospho-CoA synthase\" \"2-(5''-triphosphoribosyl)-3'-dephosphocoenzyme-A synthase\")","DEPHOSPHO-COA","+","ATP","+","PROTON","-->","2-5-TRIPHOSPHORIBOSYL-3-DEPHOSPHO-","+","ADENINE"]
["COBALAMIN5PSYN-RXN","2.7.8.26","(\"cobS\" \"cobV\")","(\"adenosyl-cobalamin (5'-phosphate) synthase\" \"CobS\")","ADENOSYLCOBINAMIDE-GDP","+","&alpha;-ribazole-5'-phosphate","+","PROTON","-->","adenosylcobalamin 5'-phosphate","+","GMP"]
["CERAMIDE-CHOLINEPHOSPHOTRANSFERASE-RXN","2.7.8.3",null,null,"a ceramide","+","CDP-CHOLINE","<=>","a sphingomyelin","+","CMP","+","PROTON"]
["RXN-11879","2.7.8.34","(\"ipct/dipps\")","(\"bifubnctional CTP:inositol-1-phosphate cytidylyltransferase/CDP-inositol:inositol-1-phosphate transferase\")","CDP-1L-<i>myo</i>-inositol","+","1-L-MYO-INOSITOL-1-P","-->","CMP","+","bis(1L-<i>myo</i>-inositol) 3,1'-phosphate 1-phosphate","+","PROTON"]
["HOLO-ACP-SYNTH-RXN","2.7.8.7","(\"sfp\" \"AASDHPPT\" \"acpT\" \"acpS\")","(\"holo-[acyl-carrier-protein] synthase\" \"holo-[acyl carrier protein] synthase 2\" \"4'-phosphopantetheinyl transferase\" \"4'-phosphopantetheinyl transferase\")","an apo-[acp]","+","CO-A","-->","3-5-ADP","+","a holo-[acp]"]
["PHOSPHASERSYN-RXN","2.7.8.8","(\"TaPSS1\" \"pssA\" \"pssA\")","(\"phosphatidylserine synthase\" \"phosphatidylserine synthase\" \"phosphatidylserine synthase\")","a CDP-diacylglycerol","+","SER","<->","CMP","+","an L-1-phosphatidylserine","+","PROTON"]
["2.7.9.4-RXN","2.7.9.4","(\"GWD\")","(\"glucan, water dikinase\")","a linear &alpha;-D-glucan","+","ATP","+","WATER","<=>","[phospho-&alpha;-glucan]","+","AMP","+","Pi"]
["2.7.9.5-RXN","2.7.9.5","(\"PWD\")","(\"phosphoglucan, water dikinase\")","ATP","+","[phospho-&alpha;-glucan]","+","WATER","<=>","AMP","+","<i>O</i>-phospho-[phospho-&alpha;-glucan]","+","Pi"]
["THIAZOLSYN2-RXN","2.8.1.-","(\"thiG\" \"thiG\")","(\"thiazole synthase\" \"thiazole synthase\")","DEOXYXYLULOSE-5P","+","2-iminoacetate","+","a thiocarboxy-adenylated-[ThiS-Protein]","-->","2-[(2<i>R</i>,5<i>Z</i>)-(2-carboxy-4-methylthiazol-5(2<i>H</i>)-ylidene]ethyl phosphate","+","a ThiS sulfur-carrier protein","+",2,"WATER"]
["RXN0-6359","2.8.1.-",null,null,"<i>S</i>-sulfanyl-[acceptor]","+","HCN","<=>","an unsulfurated sulfur acceptor","+","HSCN","+",2,"PROTON"]
["RXN-8202","2.8.1.3","(\"FMP31\")","(\"thiosulfate&mdash;thiol sulfurtransferase\")","S2O3","+",2,"a thiol","-->","SO3","+","HS","+","a disulfide","+","PROTON"]
["RXN-9787","2.8.1.7","(\"iscS\")","(\"cysteine desulfurase\")","a [ThiI sulfur-carrier protein]-L-cysteine","+","CYS","-->","a [ThiI sulfur-carrier protein]-<i>S</i>-sulfanylcysteine","+","L-ALPHA-ALANINE"]
["RXN-8351","2.8.1.9","(\"ABA3\")","(\"molybdenum cofactor sulfurtransferase\")","CPD-8123","+","CYS","+",2,"PROTON","-->","thio-molybdenum cofactor","+","L-ALPHA-ALANINE","+","WATER"]
["RXNQT-4330","2.8.2.-","(\"AtST5a\" \"AtST5c\" \"AtST5b\")","(\"desulfoglucosinolate sulfotransferase\" \"desulfoglucosinolate sulfotransferase\" \"desulfoglucosinolate sulfotransferase\")","CPDQT-285","+","PAPS","-->","3-5-ADP","+","CPDQT-286","+","PROTON"]
["RXN-1443","2.8.2.-","(\"AtST5a\")","(\"desulfoglucosinolate sulfotransferase\")","CPD-1862","+","PAPS","-->","3-5-ADP","+","CPD-1863","+","PROTON"]
["RXN-11562","2.8.2.-","(\"HS6ST1\" \"HS6ST2\" \"HS6ST3\")","(\"[heparan-sulfate]-6-<i>O</i>-sulfotransferase 3\" \"[heparan-sulfate]-6-<i>O</i>-sulfotransferase 2\" \"[heparan-sulfate]-6-<i>O</i>-sulfotransferase 1\")","[heparan sulfate]-&alpha;-D-<i>N</i>-sulfoglucosamine","+","PAPS","-->","[heparan sulfate]-&alpha;-D-<i>N</i>-sulfoglucosamine-6-<i>O</i>-sulfate","+","3-5-ADP","+","PROTON"]
["RXN-10615","2.8.2.1","(\"SULT1A1\")","(\"sulfotransferase 1A1\")","LIOTHYRONINE","+","PAPS","-->","3-5-ADP","+","CPD-11408","+","PROTON"]
["RXN-10614","2.8.2.1","(\"SULT1A1\")","(\"sulfotransferase 1A1\")","L-THYROXINE","+","PAPS","-->","3-5-ADP","+","CPD-11407","+","PROTON"]
["RXN-11059","2.8.2.1",null,null,"N-ACETYL-SEROTONIN","+","PAPS","-->","CPD-12017","+","3-5-ADP"]
["RXN-8729","2.8.2.14",null,null,"GLYCOLITHOCHOLATE","+","PAPS","<=>","3-5-ADP","+","GLYCOLITHOCHOLATE-3-SULFATES","+","PROTON"]
["CHONDROITIN-6-SULFOTRANSFERASE-RXN","2.8.2.17","(\"CHST3\" \"CHST7\")","(\"chondroitin 6-sulfotransferase 2\" \"chondroitin 6-<i>O</i>-sulfotransferase 1\")","[chondroitin]-<i>N</i>-acetyl-galactosamine","+","PAPS","-->","[chondroitin]-6-<i>O</i>-sulfo-<i>N</i>-acetylgalactosamine","+","3-5-ADP","+","PROTON"]
["CORTISOL-SULFOTRANSFERASE-RXN","2.8.2.18",null,null,"CORTISOL","+","PAPS","<=>","3-5-ADP","+","CPD-517","+","PROTON"]
["ARYLSULFATE-SULFOTRANSFERASE-RXN","2.8.2.22",null,null,"a phenol","+","an aryl sulfate","<=>","an aryl sulfate","+","a phenol"]
["2.8.2.27-RXN","2.8.2.27",null,"(\"quercetin 3-sulfate 4'-sulfotransferase\")","CPD-1822","+","PAPS","-->","3-5-ADP","+","QUERCETIN-34-BISSULFATE","+","PROTON"]
["2.8.2.31-RXN","2.8.2.31",null,null,"PAPS","+","5-&alpha;-cholan-3-&alpha;,7-&alpha;,12-&alpha;,24-tetrol","<=>","3-5-ADP","+","5-&alpha;-cholan-3-&alpha;,7-&alpha;,12-&alpha;-triol 24-sulfate","+","PROTON"]
["2.8.2.32-RXN","2.8.2.32",null,null,"PAPS","+","5-BETA-SCYMNOL","<=>","3-5-ADP","+","5-BETA-SCYMNOL-SULFATE","+","PROTON"]
["ESTRONE-SULFOTRANSFERASE-RXN","2.8.2.4",null,null,"ESTRONE","+","PAPS","<=>","3-5-ADP","+","ESTRONE-SULFATE","+","PROTON"]
["TYROSINE-ESTER-SULFOTRANSFERASE-RXN","2.8.2.9",null,null,"L-TYROSINE-METHYL-ESTER","+","PAPS","<=>","3-5-ADP","+","L-TYROSINE-METHYL-ESTER-4-SULFATE","+","PROTON"]
["R8-RXN","2.8.3.-",null,"(\"acetate CoA-transferase\")","CPD-19","+","ACETYL-COA","<->","CPD-20","+","ACET"]
["PROPIONLACT-RXN","2.8.3.-",null,null,"L-LACTATE","+","PROPIONYL-COA","<=>","PROPIONATE","+","LACTOYL-COA"]
["CITRAMALATE-COA-TRANSFERASE-RXN","2.8.3.11",null,"(\"citramalate-[acp] transferase\")","S-CITRAMALATE","+","ACETYL-COA","<=>","CPD-627","+","ACET"]
["RXN-864","2.8.3.15","(\"bbsE\" \"bbsF\")","(\"succinyl-CoA:benzylsuccinate CoA-transferase\")","BENZYLSUCCINATE","+","SUC-COA","<->","BENZYLSUCCINYL-COA","+","SUC"]
["RXNI-2","2.8.3.5","(\"HP0692\" \"HP0691\" \"OXCT1\")","(\"succinyl-CoA:3-ketoacid-coenzyme A transferase 1, mitochondrial\" \"succinyl-CoA:acetoacetate CoA-transferase\")","SUC-COA","+","3-KETOBUTYRATE","<->","SUC","+","ACETOACETYL-COA"]
["3-OXOACID-COA-TRANSFERASE-RXN","2.8.3.5",null,null,"A-3-OXO-ACID","+","SUC-COA","<=>","a 3-oxoacyl-CoA","+","SUC"]
["ACECOATRANS-RXN","2.8.3.8","(\"atoA\" \"atoD\")","(\"acetyl-CoA:acetoacetyl-CoA transferase, &alpha; subunit\" \"acetyl-CoA:acetoacetyl-CoA transferase, &beta; subunit\" \"acetate CoA-transferase\" \"acetate CoA-transferase\")","a 2,3,4-saturated fatty acyl CoA","+","ACET","<->","a fatty acid","+","ACETYL-COA"]
["2.9.1.1-RXN","2.9.1.1","(\"selA\")","(\"selenocysteine synthase\")","SEPO3","+","L-seryl-tRNA<SUP>sec</SUP>","-->","Pi","+","L-selenocysteinyl-tRNA<SUP>sec</SUP>","+","PROTON"]
["RXN0-6381","3.1.-.-","(\"relE\" \"yafQ\" \"higB\" \"yafO\")","(\"ribosome-dependent mRNA interferase, toxin of the YafO-YafN toxin-antitoxin system\" \"translation-dependent mRNA interferase, toxin of the HigB-HigA toxin-antitoxin system\" \"toxin of the YafQ-DinJ toxin-antitoxin system\" \"Qin prophage; toxin of the RelE-RelB toxin-antitoxin system and cofactor to enhance the repressor activity of RelB\")","an mRNA","-->","a single-stranded RNA","+","a single-stranded RNA"]
["RXN-3165","3.1.-.-",null,"(\"1-O-IAGlu hydrolase\")","CPD-1102","+","WATER","-->","INDOLE_ACETATE_AUXIN","+","GLC","+","PROTON"]
["6-HEXANOLIDE-HYDROLYSIS-RXN","3.1.1.-","(\"chnC\")","(\"6-hexanolide hydrolase\")","CPD-101","+","WATER","-->","CPD-102","+","PROTON"]
["RXN-12087","3.1.1.-","(\"EST\")","(\"carboxylester hydrolase\")","VINYL-ACETATE","+","WATER","<=>","ALLYL-ALCOHOL","+","FORMATE"]
["RXN-1602","3.1.1.-",null,null,"a diacylglycerol","+","WATER","-->","a 2-monoacylglycerol","+","a fatty acid"]
["RXN-12246","3.1.1.-",null,null,"CPD-360","+","WATER","-->","D-XYLONATE","+","PROTON"]
["3.1.1.64-RXN","3.1.1.1",null,null,"<i>all-trans</i>-retinyl palmitate","+","WATER","<=>","<i>all-trans</i>-retinol","+","PALMITATE","+","PROTON"]
["TROPINESTERASE-RXN","3.1.1.10",null,null,"ATROPINE","+","WATER","<=>","TROPATE","+","TROPINE","+","PROTON"]
["RXN-8357","3.1.1.14","(\"GbCLH\" \"PPH\")","(\"pheophytinase\" \"chlorophyllase\" \"chlorophyllase\" \"chlorophyllase\")","CPD-8155","+","WATER","+",5,"PROTON","-->","CPD-7061","+","PHYTOL"]
["RXN-12686","3.1.1.14","(\"PPH\")","(\"pheophytinase\")","CPD-8178","+","WATER","<=>","CPD-7062","+","PHYTOL","+","PROTON"]
["RXN-8783","3.1.1.17","(\"Rgn\" \"Rgn\")","(\"regucalcin\" \"gluconolactonase\")","L-GULONO-1-4-LACTONE","+","WATER","<--","L-GULONATE","+","PROTON"]
["3.1.1.23-RXN","3.1.1.23","(\"DSEL\")","(\"acylhydrolase\")","a 1-monoacylglycerol","+","WATER","-->","a fatty acid","+","GLYCEROL","+","PROTON"]
["GALACTOLIPASE-RXN","3.1.1.26",null,null,"a monogalactosyldiacylglycerol","+",2,"WATER","<=>",2,"a carboxylate","+","3-B-D-GALACTOSYL-SN-GLYCEROL","+",2,"PROTON"]
["4-PYRIDOXOLACTONASE-RXN","3.1.1.27","(\"mlr6805\")","(\"4-pyridoxolactonase\")","CPD-375","+","WATER","<->","CPD-1112","+","PROTON"]
["RXN-12579","3.1.1.3","(\"PNLIP\")","(\"pancreatic triacylglycerol lipase\")","a dietary <i>all-trans</i>-retinyl ester","+","WATER","-->","<i>all-trans</i>-retinol","+","a long-chain fatty acid"]
["RXN-12430","3.1.1.32","(\"DSEL\")","(\"acylhydrolase\" \"phospholipase A1\" \"phospholipase A1\" \"outer membrane phospholipase\")","CPD-8158","+","WATER","<=>","2-18:2(9Z,12Z)-lysophosphatidylcholine","+","PALMITATE","+","PROTON"]
["LIMONIN-D-RING-LACTONASE-RXN","3.1.1.36",null,null,"LIMONIN","+",2,"WATER","<=>","LIMONOATE","+",2,"PROTON"]
["STEROID-LACTONASE-RXN","3.1.1.37",null,null,"TESTOLOLACTONE","+","WATER","<=>","TESTOLATE","+","PROTON"]
["RXN-1501","3.1.1.4","(\"DAD1\")","(\"phospholipase A1\")","a phosphatidylcholine","+","WATER","<=>","a 2-lysophosphatidylcholine","+","LINOLENIC_ACID"]
["ALPHA-AMINO-ACID-ESTERASE-RXN","3.1.1.43",null,null,"CPD-8569","+","WATER","<=>","an alcohol","+","an &alpha; amino acid"]
["3.1.1.47-RXN","3.1.1.47",null,null,"a 1-alkyl-2-acetyl-<i>sn</i>-glycero-3-phosphocholine","+","WATER","<=>","ACET","+","a 1-alkyl-<i>sn</i>-glycero-3-phosphocholine","+","PROTON"]
["FUSARININE-C-ORNITHINESTERASE-RXN","3.1.1.48",null,null,"an <i>N</i><sup>5</sup>-acyl-L-ornithine-ester","+","WATER","<=>","an <i>N</i><sup>5</sup>-acyl-L-ornithine","+","an alcohol"]
["PHOSPHATIDYLINOSITOL-DEACYLASE-RXN","3.1.1.52",null,null,"an L-1-phosphatidyl-inositol","+","WATER","<=>","a 1-acylglycerophosphoinositol","+","a carboxylate"]
["RXN-2462","3.1.1.57","(\"proL\" \"pmdD\" \"ligI\")","(\"2-pyrone-4,6-dicarboxylate hydrolase\" \"2-pyrone-4,6-dicarboxylate hydrolase\" \"2-pyrone-4,6-dicarboxylate hydrolase\" \"2-pyrone-4,6-dicarboxylate hydrolase\")","CPD-184","+","WATER","<->","(1<i>E</i>)-4-oxobut-1-ene-1,2,4-tricarboxylate","+","PROTON"]
["DIGLUCODIACETYL-DOCOSANOATE-LYSIS-RXN","3.1.1.6",null,"(\"acetic-ester acetylhydrolase / acetylesterase\")","DIGLUCODIACETYL-DOCOSANOATE","+","WATER","-->","DIGLUCOACETYL-DOCOSANOATE","+","ACET","+","PROTON"]
["BIS2-ETHYLHEXYLPHTHALATE-ESTERASE-RXN","3.1.1.60",null,null,"BIS2-ETHYLHEXYLPHTHALATE","+","WATER","<=>","2-ETHYLHEXAN-1-OL","+","2-ETHYLHEXYL-PHTHALATE","+","PROTON"]
["RXN-12550","3.1.1.64","(\"RPE65\")","(\"retinoid isomerohydrolase\")","an <i>all-trans</i>-retinyl ester","+","WATER","-->","CPD-882","+","a fatty acid"]
["ACETYLCHOLINESTERASE-RXN","3.1.1.7","(\"ache\")","(\"acetylcholinesterase\")","ACETYLCHOLINE","+","WATER","<=>","ACET","+","CHOLINE","+","PROTON"]
["3.1.1.74-RXN","3.1.1.74",null,null,"a cutin","+","WATER","<=>","a cutin monomer"]
["3.1.1.75-RXN","3.1.1.75","(\"phaZ7\")","(\"poly(3-hydroxybutyrate) depolymerase\")","poly[(<i>R</i>)-3-hydroxybutanoate]<sub>n</sub>","+","WATER","<=>","poly[(<i>R</i>)-3-hydroxybutanoate]<sub>(n-1)</sub>","+","CPD-8445"]
["RXN-7952","3.1.1.79","(\"LIPE\")","(\"hormone-sensitive lipase\")","a monoacylglycerol","+","WATER","<=>","GLYCEROL","+","a carboxylate"]
["3.1.1.81-RXN","3.1.1.81","(\"aiiA\")","(\"<i>N</i>-acyl homoserine lactone lactonase\")","an acyl-homoserine lactone","+","WATER","<=>","an acyl-L-homoserine"]
["RXN-10052","3.1.1.81","(\"aiiA\")","(\"<i>N</i>-acyl homoserine lactone lactonase\")","CPD-10785","+","WATER","<=>","CPD-10805","+","PROTON"]
["RXN-10047","3.1.1.81",null,null,"CPD-10782","+","WATER","<=>","CPD-10800","+","PROTON"]
["RXN-9984","3.1.1.83","(\"mlhB\")","(\"&epsilon;-lactone hydrolase\")","a 7-isopropyl-4-methyloxepan-2-one","+","WATER","<=>","a 6-hydroxy-3,7-dimethyloctanoate"]
["RXN-11192","3.1.1.84","(\"cocE\")","(\"cocaine esterase\")","CPD-9776","+","WATER","<=>","CPD-9777","+","BENZOATE","+","PROTON"]
["RXN-12167","3.1.1.88","(\"estP\")","(\"pyrethroid hydrolase\")","<i>trans</i>-permethrin","+","WATER","<=>","(3-phenoxyphenyl)methanol","+","(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxlate","+","PROTON"]
["RXN-12322","3.1.1.89","(\"PPME1\")","(\"protein phosphatase methylesterase-1\")","a [phosphatase 2A protein]-L-leucine methyl ester","+","WATER","<=>","a [phosphatase 2A protein]-L-leucine","+","METOH","+",2,"PROTON"]
["3.1.11.2-RXN","3.1.11.2","(\"xthA\")","(\"exonuclease III\")","DNA<sub>(n)</sub>","<=>","DNA<sub>(n-1)</sub>","+","a nucleoside monophosphate"]
["RXN0-4223","3.1.13.-","(\"rnt\")","(\"RNase T\")","an RNA","<=>","a shorter RNA","+","n ","a nucleoside monophosphate"]
["RXN0-6524","3.1.13.1","(\"rnb\")","(\"ribonuclease II\")","RNase II poly-A substrate mRNA","<=>","RNase II substrate with no poly-A tail","+","n ","AMP"]
["3.1.13.2-RXN","3.1.13.2",null,null,"a RNA-DNA hybrid","<=>","a DNA","+","a RNA fragments"]
["RXN0-6484","3.1.13.5","(\"rnt\" \"rnd\")","(\"RNase D\" \"RNase T\")","a tRNA precursor with a short 3' extension","-->","an uncharged tRNA","+","n ","a nucleoside monophosphate"]
["RXN-9666","3.1.2.-","(\"ACOT1\" \"CYP86A22\" \"ACOT4\" \"ACOT2\")","(\"acyl-CoA thioesterase 2 (mitochondrial)\" \"acyl-CoA thioesterase 4, proxisomal\" \"cytochrome P450 fatty acid &omega;-hydroxylase [multifunctional]\" \"acyl-CoA thioesterase 1, cytosolic\")","OLEOYL-COA","+","WATER","-->","OLEATE-CPD","+","CO-A","+","PROTON"]
["RXN-2621","3.1.2.-","(\"HCT\" \"At5g48930\" \"HCT\")","(\"hydroxycinnamoyl-coenzyme A shikimate/quinate hydroxycinnamoyl transferase\" \"hydroxycinnamoyl-CoA: shikimate/quinate hydroxycinnamoyltransferase\" \"hydroxycinnamoyl-CoA: shikimate/quinate hydroxycinnamoyltransferase\")","CAFFEOYLSHIKIMATE","+","CO-A","-->","CAFFEOYL-COA","+","SHIKIMATE"]
["RXN-11668","3.1.2.-","(\"MKS2\")","(\"methylketone synthase\")","CPD-10284","+","WATER","-->","3-ketoacid","+","CO-A","+","PROTON"]
["LINOLENOYL-RXN","3.1.2.-",null,null,"LINOLENOYL-COA","+","WATER","<=>","LINOLENIC_ACID","+","CO-A","+","PROTON"]
["S-SUCCINYLGLUTATHIONE-HYDROLASE-RXN","3.1.2.13",null,null,"CPD-549","+","WATER","<=>","SUC","+","GLUTATHIONE","+","PROTON"]
["RXN-10727","3.1.2.14",null,"(\"acyl-[acp] thioesterase\" \"acyl-[acp] thioesterase\")","a myristoyl-[acp]","+","WATER","<=>","a holo-[acp]","+","CPD-7836"]
["RXN-9551","3.1.2.14",null,"(\"acyl-[acp] thioesterase\" \"acyl-[acp] thioesterase\")","a petroselinoyl-[acp]","+","WATER","-->","CPD-8477","+","a holo-[acp]"]
["S-METHYLMALONYL-COA-HYDROLASE-RXN","3.1.2.17",null,null,"D-METHYL-MALONYL-COA","+","WATER","<=>","CPD-546","+","CO-A","+","PROTON"]
["RXN-9628","3.1.2.2","(\"ACOT1\" \"ACOT4\" \"ACOT2\")","(\"acyl-CoA thioesterase 2 (mitochondrial)\" \"acyl-CoA thioesterase 4, proxisomal\" \"acyl-CoA thioesterase 1, cytosolic\" \"acyl-CoA hydrolase (medium chain)\" \"acyl-coA hydrolase (long chain)\" \"thioesterase II\" \"acyl-CoA thioesterase\")","CPD-10267","+","WATER","-->","CPD-3617","+","CO-A","+","PROTON"]
["RXN-9626","3.1.2.2","(\"ACOT1\" \"ACOT4\" \"ACOT2\")","(\"acyl-CoA thioesterase 2 (mitochondrial)\" \"acyl-CoA thioesterase 4, proxisomal\" \"acyl-CoA thioesterase 1, cytosolic\" \"acyl-CoA hydrolase (medium chain)\" \"acyl-coA hydrolase (long chain)\" \"thioesterase II\" \"acyl-CoA thioesterase\")","TETRADECANOYL-COA","+","WATER","<=>","CPD-7836","+","CO-A","+","PROTON"]
["THIOESTER-RXN","3.1.2.2","(\"AT1G01710\" \"tesA\")","(\"multifunctional acyl-CoA thioesterase I and protease I and lysophospholipase L1\" \"acyl-CoA thioesterase\" \"acyl-CoA hydrolase (medium chain)\" \"acyl-coA hydrolase (long chain)\" \"thioesterase II\" \"acyl-CoA thioesterase\")","a 2,3,4-saturated fatty acyl CoA","+","WATER","-->","a 2,3,4-saturated fatty acid","+","CO-A","+","PROTON"]
["3.1.2.23-RXN","3.1.2.23","(\"fcbC\")","(\"4-hydroxybenzoyl-CoA thioesterase\")","CPD-201","+","WATER","-->","4-hydroxybenzoate","+","CO-A","+","PROTON"]
["RXN-11749","3.1.2.29","(\"flK\")","(\"fluoroacetyl coenzyme A thioesterase\")","fluoroacetyl-CoA","+","WATER","<=>","fluoroacetate","+","CO-A","+","PROTON"]
["GLYOXII-RXN","3.1.2.6","(\"glo2\" \"yeiG\" \"gloB\")","(\"glyoxalase II\" \"<i>S</i>-lactoylglutathione hydrolase / <i>S</i>-formylglutathione hydrolase\" \"glyoxalase II (cytoplasmic)\")","S-LACTOYL-GLUTATHIONE","+","WATER","<->","GLUTATHIONE","+","D-LACTATE","+","PROTON"]
["RXN-7919","3.1.2.6",null,null,"<i>S</i>-(2-hydroxyacyl)glutathione","+","WATER","<=>","GLUTATHIONE","+","a 2-hydroxy carboxylate"]
["3.1.21.2-RXN","3.1.21.2","(\"nfo\")","(\"endonuclease IV\")","an AP(apurinic or apyrimidinic) site created by glycosylic bond cleavage","<=>","CPD-8532"]
["3.1.21.5-RXN","3.1.21.5",null,null,"DNA<sub><i>n</i></sub>","<=>","a double stranded DNA with 5'-terminal phosphate"]
["3.1.22.4-RXN","3.1.22.4","(\"ruvC\" \"ruvB\" \"ruvA\")","(\"resolvasome\")","DNA combined with exogenous DNA to form a recombinational junction","<=>","resolution of recombinational junction formation of two intact strands"]
["3.1.22.5-RXN","3.1.22.5",null,null,"a supercoiled DNA","<=>","a linear DNA duplexes"]
["3.1.26.1-RXN","3.1.26.1",null,null,"an RNA","<=>","n ","a nucleoside monophosphate"]
["RXN0-6485","3.1.26.12","(\"rne\")","(\"ribonuclease E\")","a polycistronic tRNA precursor","-->","a tRNA precursor with a 5' extension and a short 3' extension","+","a partially processed polycistronic tRNA precursor"]
["3.1.26.2-RXN","3.1.26.2",null,null,"a 2-<i>O</i>-methyl RNA","<=>","n ","a nucleoside monophosphate"]
["3.1.26.3-RXN","3.1.26.3","(\"rnc\")","(\"RNase III\")","RNase III mRNA processing substrate","-->","RNase III processing product mRNA","+",2,"a single-stranded RNA"]
["3.1.26.7-RXN","3.1.26.7",null,null,"a tRNA precursor","<=>","a tRNA","+","a nucleotide"]
["3.1.27.10-RXN","3.1.27.10",null,null,"28S-rRNA","<=>","a 28S rRNA fragments"]
["3.1.27.4-RXN","3.1.27.4",null,null,"an RNA","<=>","a 3' phosphooligonucleotide","+","a 3'-phosphomononucleotide"]
["RXN0-6526","3.1.27.6","(\"rna\")","(\"RNase I, cleaves phosphodiester bond between any two nucleotides\")","23S rRNA<SUB>[periplasmic space]</SUB>","<=>",2,"a single-stranded RNA<SUB>[periplasmic space]</SUB>"]
["DEPHOSICITDEHASE-RXN","3.1.3.-","(\"aceK\")","(\"isocitrate dehydrogenase phosphatase / isocitrate dehydrogenase kinase\")","a phosphorylated isocitrate dehydrogenase","+","WATER","-->","an isocitrate dehydrogenase","+","Pi"]
["R83-RXN","3.1.3.-","(\"masA\")","(\"acireductone synthase [multifunctional]\")","2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate","+","WATER","-->","CPD-85","+","Pi"]
["RXN-10962","3.1.3.-","(\"PTPMT1\")","(\"phosphoinositide lipid phosphatase PLIP\")","a 1-phosphatidyl-1D-myo-inositol 5-phosphate","+","WATER","-->","an L-1-phosphatidyl-inositol","+","Pi"]
["RXN-10961","3.1.3.-","(\"SAC1\" \"SACM1L\")","(\"phosphatidylinositide phosphatase SAC1\" \"phosphoinositide phosphatase\")","a 1-phosphatidyl-1D-<i>myo</i>-inositol 4-phosphate","+","WATER","-->","an L-1-phosphatidyl-inositol","+","Pi"]
["RXN-12276","3.1.3.-","(\"SEX4\")","(\"glucan phosphatase\")","a 6-phosphogluco-amylopectin","+","n ","WATER","-->","an exposed unphosphorylated, unbranched malto-oligosaccharide tail on amylopectin","+","n ","Pi"]
["RXN0-3741","3.1.3.-","(\"yfbR\" \"yfdR\")","(\"CPS-53 (KpLE1) prophage; deoxyribonucleoside 5'-monophosphate phosphatase\" \"dCMP phosphohydrolase\")","a deoxyribonucleoside monophosphate","+","WATER","-->","a deoxynucleoside","+","Pi"]
["RXN0-5186","3.1.3.-","(\"yqaB\")","(\"fructose-1-phosphatase\" \"sugar phosphatase\" \"sugar phosphatase\" \"sugar phosphatase\" \"sugar phosphatase\")","FRU1P","+","WATER","-->","D-fructose","+","Pi"]
["RXN-11306","3.1.3.-",null,"(\"serinol phosphate phosphatase\")","CPD-12266","+","WATER","-->","CPD-9382","+","Pi"]
["RXN-8748","3.1.3.1",null,null,"CPD-8978","+","WATER","-->","Pi","+","ETOH"]
["RXN1G-1437","3.1.3.12","(\"otsB1\" \"Rv3400\")","(\"mycolyl-trehalose-6-phosphate phosphatase\" \"trehalose-6-phosphate phosphatase OtsB1\")","CPD1G-772","+","WATER","-->","CPD1G-1346","+","Pi"]
["3.1.3.14-RXN","3.1.3.14",null,null,"S-METHYL-3-PHOSPHO-1-THIO-D-GLYCERATE","+","WATER","<=>","Pi","+","S-METHYL-1-THIO-D-GLYCERATE"]
["HISTIDPHOS-RXN","3.1.3.15","(\"hisK\" \"HISN7\" \"hisB\")","(\"imidazoleglycerol-phosphate dehydratase / histidinol-phosphatase\" \"histidinol-phosphate phosphatase [multifunctional]\" \"histidinol phosphate phosphatase\")","L-HISTIDINOL-P","+","WATER","-->","HISTIDINOL","+","Pi"]
["RXN-5822","3.1.3.2","(\"hel\")","(\"NADP phosphatase\" \"NADP phosphatase\" \"NMN 5'-nucleotidase / acid phosphomonoesterase\")","NADP","+","WATER","-->","NAD","+","Pi"]
["MANNITOL-1-PHOSPHATASE-RXN","3.1.3.22","(\"AF032462\")","(\"mannitol-1-phosphatase\" \"mannose-1-phosphate phosphatase\")","MANNITOL-1P","+","WATER","-->","Pi","+","MANNITOL"]
["RXN0-5408","3.1.3.25","(\"IMPAD1\" \"IMPA2\" \"IMPA1\" \"VTC4\" \"AT1G31190\" \"HISN7\" \"suhB\")","(\"inositol monophosphatase\" \"histidinol-phosphate phosphatase [multifunctional]\" \"myo-inositol 1-phosphate monophosphatase / inositol-1(or 4)-monophosphatase\" \"L-galactose-1-phosphate phosphatase//inositol or phosphatidylinositol phosphatase\" \"inositol monophosphatase 3\" \"myo-inositol monophosphatase 2\" \"inositol monophosphatase 1\")","D-MYO-INOSITOL-1-MONOPHOSPHATE","+","WATER","-->","MYO-INOSITOL","+","Pi"]
["RXN-10953","3.1.3.25","(\"IMPAD1\" \"IMPA2\" \"IMPA1\")","(\"inositol monophosphatase 3\" \"myo-inositol monophosphatase 2\" \"inositol monophosphatase 1\")","1D-<i>myo</i>-inositol (5)-monophosphate","+","WATER","<=>","MYO-INOSITOL","+","Pi"]
["PGPPHOSPHA-RXN","3.1.3.27","(\"pgpB\" \"pgpC\" \"pgpA\")","(\"phosphatidylglycerophosphatase A\" \"phosphatidylglycerophosphatase C\" \"undecaprenyl pyrophosphate phosphatase [multifunctional]\" \"phosphatidylglycerolphosphate phosphatase\")","an L-1-phosphatidylglycerol-phosphate","+","WATER","<->","an L-1-phosphatidyl-glycerol","+","Pi"]
["PSERPHOSPHA-RXN","3.1.3.3","(\"Psph\")","(\"phosphoserine phosphatase\")","L(or D)-<i>O</i>-phosphoserine","+","WATER","+","PROTON","<=>","(L) or (D)-serine","+","Pi"]
["THYMIDYLATE-5-PHOSPHATASE-RXN","3.1.3.35",null,"(\"dCMP phosphohydrolase\" \"CPS-53 (KpLE1) prophage; deoxyribonucleoside 5'-monophosphate phosphatase\")","TMP","+","WATER","<=>","Pi","+","THYMIDINE"]
["PHOSPHATIDYLINOSITOL-BISPHOSPHATASE-RXN","3.1.3.36","(\"INPP5F\" \"INPP5J\" \"INPP5E\" \"SYNJ1\" \"INPP5B\" \"INPP5K\" \"OCRL\" \"SYNJ2\")","(\"synaptojanin 2\" \"inositol polyphosphate 5-phosphatase OCRL1\" \"inositol polyphosphate 5-phosphatase K\" \"type II inositol-1,4,5-trisphosphate 5-phosphatase\" \"synaptojanin 1\" \"type IV inositol polyphosphate 5-phosphatase\" \"phosphatidylinositol-4,5-bisphosphate 5-phosphatase, A\" \"phosphatidylinositide phosphatase SAC2\")","a 1-phosphatidyl-1D-<i>myo</i>-inositol 4,5-bisphosphate","+","WATER","-->","a 1-phosphatidyl-1D-<i>myo</i>-inositol 4-phosphate","+","Pi"]
["3.1.3.40-RXN","3.1.3.40",null,"(\"1-guanidino-1-deoxy-<i>scyllo</i>-inositol 4-phosphate phosphatase\")","CPD-7167","+","WATER","-->","Pi","+","CPD-7168"]
["KDO-8PPHOSPHAT-RXN","3.1.3.45","(\"kdsC\")","(\"3-deoxy-D-manno-octulosonate 8-phosphate phosphatase\")","3-deoxy-D-<i>manno</i>-octulosonate 8-phosphate","+","WATER","-->","KDO","+","Pi"]
["RXN-5841","3.1.3.5","(\"nadN\" \"hel\")","(\"NMN 5'-nucleotidase / acid phosphomonoesterase\" \"NAD pyrophosphatase\")","NICOTINAMIDE_NUCLEOTIDE","+","WATER","-->","NICOTINAMIDE_RIBOSE","+","Pi"]
["RXN-7607","3.1.3.5","(\"NT5C2\" \"yrfG\")","(\"purine nucleotidase\" \"cytosolic 5'-nucleotidase II\" \"5'-nucleotidase\" \"ribonucleotide monophosphatase\")","IMP","+","WATER","-->","INOSINE","+","Pi"]
["5-NUCLEOTID-RXN","3.1.3.5","(\"ushA\" \"nagD\" \"yjjG\" \"surE\")","(\"broad specificity 5'(3')-nucleotidase and polyphosphatase\" \"pyrimidine nucleotidase\" \"ribonucleotide monophosphatase\" \"5'-nucleotidase / UDP-sugar hydrolase\")","a ribonucleoside monophosphate","+","WATER","-->","a ribonucleoside","+","Pi"]
["3.1.3.54-RXN","3.1.3.54",null,null,"CPD-535","+","WATER","<=>","FRUCTOSE-2-PHOSPHATE","+","Pi"]
["3.1.3.57-RXN","3.1.3.57","(\"INPP1\")","(\"inositol polyphosphate 1-phosphatase\")","INOSITOL-1-4-BISPHOSPHATE","+","WATER","-->","Pi","+","D-MYO-INOSITOL-4-PHOSPHATE"]
["SUGAR-TERMINAL-PHOSPHATASE-RXN","3.1.3.58",null,"(\"sugar phosphatase\" \"sugar phosphatase\" \"sugar phosphatase\" \"sugar phosphatase\")","GLC-6-P","+","WATER","<=>","Pi","+","GLC"]
["RXN-7920","3.1.3.62","(\"MINPP1\")","(\"multiple inositol polyphosphate phosphatase 1\")","MI-HEXAKISPHOSPHATE","+","WATER","<=>","a D <i>myo</i>-inositol penta <i>kis</i> phosphate","+","Pi"]
["3.1.3.62-RXN","3.1.3.62","(\"PTEN\" \"MINPP1\")","(\"multiple inositol polyphosphate phosphatase 1\" \"phosphatidylinositol-3,4,5-trisphosphate 3-phosphatas PTEN\")","CPD-506","+","WATER","-->","INOSITOL-1-4-5-TRISPHOSPHATE","+","Pi"]
["RXN-10959","3.1.3.66","(\"INPP4B\" \"INPP4A\")","(\"type I inositol-polyphosphate 4-phosphatase\" \"type II inositol-polyphosphate 4-phosphatase\")","INOSITOL-1-3-4-TRIPHOSPHATE","+","WATER","<=>","D-MYO-INOSITOL-13-BISPHOSPHATE","+","Pi"]
["3.1.3.68-RXN","3.1.3.68","(\"yniC\")","(\"2-deoxyglucose-6-phosphatase\")","2-DEOXY-D-GLUCOSE-6-PHOSPHATE","+","WATER","-->","Pi","+","2-DEOXY-D-GLUCOSE"]
["325-BISPHOSPHATE-NUCLEOTIDASE-RXN","3.1.3.7","(\"cysQ\")","(\"adenosine-3'(2'),5'-bisphosphate nucleotidase\")","3-5-ADP","+","WATER","<=>","Pi","+","AMP"]
["RIBAZOLEPHOSPHAT-RXN","3.1.3.73","(\"cobC\" \"cobZ\" \"cbiS\" \"cobC\")","(\"predicted adenosylcobalamin phosphatase/&alpha;-ribazole phosphatase\" \"adenosylcobinamide amidohydrolase / &alpha;-ribazole-phosphate phosphatase\" \"&alpha;-ribazole-5'-phosphate phosphatase\" \"&alpha;-ribazole 5'-phosphate phosphatase\" \"CobC\")","&alpha;-ribazole-5'-phosphate","+","WATER","-->","ALPHA-RIBAZOLE","+","Pi"]
["3.1.3.77-RXN","3.1.3.77","(\"masA\")","(\"acireductone synthase [multifunctional]\")","CPD-8999","+","WATER","<=>","CPD-85","+","Pi","+","PROTON"]
["RXN-9779","3.1.3.78","(\"ipgD\" \"TMEM55B\" \"TMEM55A\")","(\"type II phosphatidylinositol 4,5-bisphosphate 4-phosphatase\" \"type I phosphatidylinositol 4,5-bisphosphate 4-phosphatase\" \"phosphatidylinositol-4,5-bisphosphate 4-phosphatase\")","a 1-phosphatidyl-1D-<i>myo</i>-inositol 4,5-bisphosphate","+","WATER","-->","a 1-phosphatidyl-1D-myo-inositol 5-phosphate","+","Pi"]
["RXN0-4361","3.1.3.82","(\"gmhB\")","(\"D,D-heptose 1,7-bisphosphate phosphatase\")","D-<i>glycero</i>-&beta;-D-<i>manno</i>-heptose 1,7-bisphosphate","+","WATER","-->","D-BETA-D-HEPTOSE-1-P","+","Pi"]
["GLUCOSE-6-PHOSPHATASE-RXN","3.1.3.9","(\"G6PC\")","(\"glucose-6-phosphatase\" \"sugar phosphatase\" \"sugar phosphatase\" \"sugar phosphatase\" \"sugar phosphatase\")","GLC-6-P","+","WATER","<=>","Pi","+","GLC"]
["3.1.4.1-RXN","3.1.4.1",null,null,"an oligonucleotide","+","WATER","<=>","an oligonucleotide","+","a nucleoside monophosphate"]
["3.1.4.13-RXN","3.1.4.13",null,null,"CPD-538","+","WATER","<=>","PHOSPHORYL-ETHANOLAMINE","+","SER","+","PROTON"]
["3.1.4.15-RXN","3.1.4.15",null,null,"adenylyl-glutamine synthase","+","WATER","<=>","AMP","+","a glutamine synthase"]
["35-CYCLIC-GMP-PHOSPHODIESTERASE-RXN","3.1.4.35",null,null,"CGMP","+","WATER","<=>","GMP","+","PROTON"]
["RXN-12060","3.1.4.37",null,"(\"cyclic phosphodiesterase\")","CPD-3725","+","WATER","<=>","CPD-3723","+","PROTON"]
["3.1.4.38-RXN","3.1.4.38",null,null,"L-1-GLYCERO-PHOSPHORYLCHOLINE","+","WATER","<=>","PHOSPHORYL-CHOLINE","+","GLYCEROL","+","PROTON"]
["3.1.4.42-RXN","3.1.4.42",null,null,"CPD-540","+","WATER","<=>","GLYCEROL-3P","+","PROTON"]
["GLYCPDIESTER-RXN","3.1.4.46","(\"ugpQ\" \"glpQ\")","(\"glycerophosphoryl diester phosphodiesterase, periplasmic\" \"glycerophosphodiester phosphodiesterase, cytosolic\")","a glycerophosphodiester","+","WATER","-->","an alcohol","+","GLYCEROL-3P","+","PROTON"]
["RXN0-4181","3.1.4.52","(\"yfgF\" \"yhjH\" \"gmr\" \"dosP\" \"yahA\")","(\"phosphodiesterase, c-di-GMP-specific\" \"c-di-GMP phosphodiesterase, heme-regulated\" \"modulator of RNase II stability\" \"c-di-GMP phosphodiesterase\" \"cyclic di-GMP phosphodiesterase\")","C-DI-GMP","+","WATER","-->","L-DI-GMP","+","PROTON"]
["RXN0-5038","3.1.4.53","(\"cpdA\")","(\"cAMP phosphodiesterase\")","CAMP","+","WATER","-->","AMP","+","PROTON"]
["CHONDRO-6-SULFATASE-RXN","3.1.6.10",null,"(\"chondro-6-sulfatase\")","4-DEOXY-BETA-D-GLUC-4-ENURONOSYL-SULFATE","+","WATER","-->","4-DEOXY-BETA-ETCETERA-GALACTOSAMINE","+","SULFATE","+","PROTON"]
["RXN-11569","3.1.6.13","(\"IDS\")","(\"iduronate 2-sulfatase complex\")","[dermatan-sulfate]-2-<i>O</i>-sulfo-&alpha;-L-iduronate","+","WATER","-->","[dermatan]-&alpha;-L-iduronate","+","SULFATE","+",2,"PROTON"]
["MONOMETHYL-SULFATASE-RXN","3.1.6.16",null,null,"CPD-545","+","WATER","<=>","SULFATE","+","METOH","+","PROTON"]
["D-LACTATE-2-SULFATASE-RXN","3.1.6.17",null,null,"CPD-542","+","WATER","<=>","SULFATE","+","L-LACTATE","+","PROTON"]
["3.1.6.4-RXN","3.1.6.4","(\"GALNS\")","(\"<i>N</i>-acetylgalactosamine-6-sulfatase\")","[chondroitin]-6-<i>O</i>-sulfo-<i>N</i>-acetylgalactosamine","+","WATER","-->","[chondroitin]-<i>N</i>-acetyl-galactosamine","+","SULFATE","+","PROTON"]
["CHONDRO-4-SULFATASE-RXN","3.1.6.9",null,"(\"chondro-4-sulfatase\")","4-deoxy-&beta;-D-gluc-4-enuronosyl-(1,3)-<i>N</i>-acetyl-D-galactosamine 4-sulfate","+","WATER","-->","4-DEOXY-BETA-ETCETERA-GALACTOSAMINE","+","SULFATE","+","PROTON"]
["MONOTERPENYL-PYROPHOSPHATASE-RXN","3.1.7.3",null,null,"a monoterpenyl diphosphate","+","WATER","<=>","PPI","+","a monoterpenol"]
["RXN-9454","3.1.7.4",null,null,"GERANYLGERANYL-PP","+",2,"WATER","<=>","CPD-10110","+","PPI"]
["RXN-8743","3.1.8.1","(\"mpd\")","(\"methyl parathion hydrolase\")","CPD-8973","+","WATER","-->","P-NITROPHENOL","+","CPD-8974","+",2,"PROTON"]
["ARYLDIALKYLPHOSPHATASE-RXN","3.1.8.1",null,null,"an aryl dialkyl phosphate","+","WATER","<=>","a dialkyl phosphate","+","a phenol"]
["3.11.1.2-RXN","3.11.1.2","(\"phnA\" \"phnA\")","(\"phosphonoacetate hydrolase\" \"phosphonoacetate hydrolase\")","CPD-764","+","WATER","-->","Pi","+","ACET","+","PROTON"]
["3.11.1.3-RXN","3.11.1.3","(\"pphA\")","(\"phosphonopyruvate hydrolase\")","CPD-235","+","WATER","<=>","PYRUVATE","+","Pi","+","PROTON"]
["RXN-12190","3.2.1.-","(\"apu\")","(\"amylopullulanase\")","starch<SUB>[extracellular space]</SUB>","+","H<SUB>2</SUB>O<SUB>[extracellular space]</SUB>","-->","a maltodextrin<sub>(n)</sub><SUB>[extracellular space]</SUB>","+","&beta;-maltose<SUB>[extracellular space]</SUB>","+","D-glucose<SUB>[extracellular space]</SUB>"]
["RXN-9162","3.2.1.-","(\"BGLU1\")","(\"dalcochinase\")","CPD-9677","+","WATER","-->","CPD-9711","+","D-glucose"]
["RXN-12309","3.2.1.-","(\"ChiC\")","(\"class V chitinase\")","<i>N</i>-acetyl-D-glucosamine<sub>(n)</sub>","+","WATER","<=>","<i>N</i>-acetyl-D-glucosamine<sub>(n-2)</sub>","+","CHITOBIOSE"]
["RXN-9588","3.2.1.-","(\"Dhr1\" \"Dhurrinase 2\")","(\"dhurrinase2 &beta;-glucosidase\" \"dhurrinase &beta;-glucosidase\")","CPD-1042","+","WATER","-->","GLC","+","CPD-648"]
["RXN0-5363","3.2.1.-","(\"lacZ\")","(\"&beta;-galactosidase\")","LACTOSE","<=>","ALLOLACTOSE"]
["RXN-12294","3.2.1.-","(\"xghA\")","(\"endo-&beta;-1,4-glucanase XghA\")","a xyloglucan","+","n ","WATER","-->","n ","a xyloglucan cellotetraose"]
["RXN-12530","3.2.1.-",null,"(\"rutinase\")","RUTIN","+","WATER","-->","quercetin","+","rutinose","+","PROTON"]
["RXN-12629","3.2.1.-",null,null,"&beta;-D-glucosaminyl-(1->4)-&beta;-D-glucosamine-6-phosphate","+","WATER","-->","GLUCOSAMINE","+","D-GLUCOSAMINE-6-P","+","PROTON"]
["RXN0-5181","3.2.1.1","(\"malS\")","(\"&alpha;-amylase\")","a 1,4-&alpha;-D-glucan<SUB>[periplasmic space]</SUB>","+","n ","H<SUB>2</SUB>O<SUB>[periplasmic space]</SUB>","-->","a 1,4-&alpha;-D-glucan<SUB>[periplasmic space]</SUB>","+","maltohexaose<SUB>[periplasmic space]</SUB>"]
["3.2.1.102-RXN","3.2.1.102",null,null,"blood group substance A","<=>","n ","an oligosaccharide"]
["3.2.1.106-RXN","3.2.1.106","(\"cwh41\")","(\"Mannosyl-oligosaccharide glucosidase\")","Glc<sub>3</sub>Man<sub>9</sub>GlcNAc<sub>2</sub>","<=>","Glc<sub>2</sub>Man<sub>9</sub>GlcNAc<sub>2</sub>","+","D-glucose"]
["3.2.1.107-RXN","3.2.1.107",null,null,"a protein-&alpha;-D-glucosyl-1,2-&beta;-D-galactosyl-L-hydroxylysine","+","WATER","<=>","a protein-&beta;-D-galactosyl-L-hydroxylysine","+","GLC"]
["2-DEOXYGLUCOSIDASE-RXN","3.2.1.112",null,null,"A-2-DEOXY-D-GLUCOSIDE","+","WATER","<=>","2-DEOXY-D-GLUCOSE","+","an alcohol"]
["3.2.1.115-RXN","3.2.1.115",null,null,"a dextran","<=>","n ","ALPHA-GLUCOSE"]
["3.2.1.121-RXN","3.2.1.121",null,null,"a polymannuronate","<=>","n ","CPD-364"]
["MALTOSE-6-PHOSPHATE-GLUCOSIDASE-RXN","3.2.1.122",null,null,"CPD-1244","+","WATER","<=>","GLC","+","GLC-6-P"]
["3.2.1.127-RXN","3.2.1.127",null,null,"an immunoglobulin G glycopeptide","<=>","fragments of immunoglobuline G glycopeptide","+","CPD-10329"]
["3.2.1.132-RXN","3.2.1.132",null,null,"chitosan","<=>","a chitosan fragment","+","a chitosan fragment"]
["RXN-12344","3.2.1.136","(\"xynC\")","(\"glucuronoarabinoxylan endo-1,4-&beta;-xylanase\")","a glucuronoxylan","+","n ","WATER","<=>","n ","a glucuronoxylan oligosaccharide"]
["3.2.1.137-RXN","3.2.1.137",null,null,"mannan<sub>(n)</sub>","<=>","MANNOSE","+","mannan<sub>(n-1)</sub>"]
["RXN-8731","3.2.1.140",null,null,"GAL-GLCNAC-GAL-GLC","+","WATER","<=>","BETA-D-GAL-1-3-D-GLCNAC","+","LACTOSE"]
["3.2.1.143-RXN","3.2.1.143",null,null,"a poly(ADP-ribose)","+","WATER","<=>","a poly(ADP-ribose)","+","ADENOSINE_DIPHOSPHATE_RIBOSE"]
["RXN-9946","3.2.1.147",null,null,"a thioglucoside","+","WATER","<=>","a sugar","+","a thiol"]
["RXN-12024","3.2.1.147",null,null,"benzylglucosinolate","+","WATER","-->","benzylglucosinolate aglycone","+","GLC","+","PROTON"]
["RXN-12401","3.2.1.151","(\"xgeA\" \"xgeA\")","(\"xyloglucan-specific endo-beta-1,4-glucanase A\" \"xyloglucan-specific endo-&beta;-1,4-glucanase\" \"xyloglucan-specific endo-&beta;-1,4-glucanase A\")","a xyloglucan","+","n ","WATER","-->","n ","XXXG xyloglucan ","oligosaccharide","+","n ","XXLG xyloglucan ","oligosaccharide","+","n ","XLXG xyloglucan ","oligosaccharide","+","n ","XLLG xyloglucan ","oligosaccharide"]
["RXN-12397","3.2.1.155","(\"cel74a\")","(\"xyloglucan-specific exo-&beta;-1,4-glucanase\" \"xyloglucan-specific exo-&beta;-1,4-glucanase\")","a xyloglucan","+","n ","WATER","-->","n ","XXXG xyloglucan ","oligosaccharide","+","n ","XXLG xyloglucan ","oligosaccharide","+","n ","XLXG xyloglucan ","oligosaccharide","+","n ","XLLG xyloglucan ","oligosaccharide"]
["RXN-12425","3.2.1.158","(\"agaA33\")","(\"&alpha;-agarase\")","agarohexaose","+","WATER","<=>","agarotriose","+","neoagarotriose"]
["3.2.1.159-RXN","3.2.1.159","(\"ahgA\" \"ahgA\")","(\"neoagaro-oligosaccharide 1,3-&alpha;-3,6-anhydro-L-galactosidase\" \"&alpha;-neoagaro-oligosaccharide hydrolase\")","a neoagaro-oligosaccharide","+","n ","WATER","-->","3,6-anhydro-&alpha;-L-galactopyranose","+","n ","agarobiose","+","D-galactose"]
["3.2.1.162-RXN","3.2.1.162","(\"cglA\")","(\"&lambda;-carrageenase\")","&lambda;-carrageenan","+","n ","WATER","-->","n ","neo-&lambda;-carrahexaose","+","n ","neo-&lambda;-carratetraose"]
["3.2.1.164-RXN","3.2.1.164",null,null,"a galactan","+","n ","WATER","<=>","n ","CPD-10299","+","n ","&beta;-L-galactose"]
["RXN-11891","3.2.1.169","(\"MGEA5\")","(\"bifunctional protein O-GlcNAcase/histone acetyltransferase\")","[protein]-3-<i>O</i>-(<i>N</i>-acetyl-D-glucosaminyl)-L-threonine","+","WATER","<=>","<i>N</i>-acetyl-&alpha;-D-glucosamine","+","a [protein]-L-threonine"]
["3.2.1.17-RXN","3.2.1.17","(\"rrrD\")","(\"DLP12 prophage; lysozyme\")","a peptidoglycan","+","WATER","<=>","a peptidoglycan with cleaved N-acetyl-glucosamine","+","N-ACETYL-D-GLUCOSAMINE"]
["RXN-12176","3.2.1.174",null,"(\"rhamnogalacturonan rhamnohydrolase\")","&alpha;-L-rhamnose-[rhamnogalacturonan I oligosaccharide]","+","WATER","-->","CPD0-1112","+","&alpha;-D-galacturonate-[rhamnogalacturonan I oligosaccharide]"]
["RXN-12422","3.2.1.178","(\"porB\" \"porA\")","(\"&beta;-porphyranase A\" \"&beta;-porphyranase B\")","a porphyran","+","n ","WATER","-->","n ","&alpha;-L-galactopyranose-6-sulfate-(1,3)-&beta;-D-galactose","+","n ","a neoagaro-oligosaccharide"]
["RXN-1827","3.2.1.2","(\"BAM3\" \"BAM1\")","(\"&beta;-amylase\" \"&beta;-amylase\")","(1,4-&alpha;-D-glucosyl)<sub>(n+1)</sub>","+","WATER","-->","(1,4-&alpha;-D-glucosyl)<sub>(n-1)</sub>","+","ALPHA-MALTOSE"]
["MALTODEXGLUCOSID-RXN","3.2.1.20","(\"malZ\")","(\"maltodextrin glucosidase\")","(1,4-&alpha;-D-glucosyl)<sub>(n)</sub>","+","WATER","-->","(1,4-&alpha;-D-glucosyl)<sub>(n-1)</sub>","+","ALPHA-GLUCOSE"]
["RXN-10773","3.2.1.21","(\"bgl1\" \"bgl2\")","(\"&beta;-glucosidase Bgl2\" \"&beta;-glucosidase Bgl1\")","CELLOBIOSE","+","WATER","-->",2,"GLC"]
["RXN-12088","3.2.1.22","(\"GLA\")","(\"&alpha;-D-galactosidase A\")","an &alpha;-D-galactoside","+","WATER","<=>","ALPHA-D-GALACTOSE","+","an organic molecule"]
["RXN-12399","3.2.1.23","(\"bga1\" \"lacA\")","(\"&beta;-galactosidase\" \"&beta;-galactosidase\")","XLXG xyloglucan oligosaccharide","+","WATER","-->","XXXG xyloglucan oligosaccharide","+","GALACTOSE"]
["3.2.1.23-RXN","3.2.1.23","(\"LacZ\" \"bga1\" \"lacA\")","(\"&beta;-galactosidase\" \"&beta;-galactosidase\" \"&beta;-galactosidase\")","a galactosylated galactose acceptor","+","WATER","<=>","a non galactosylated galactose acceptor","+","GALACTOSE"]
["3.2.1.26-RXN","3.2.1.26","(\"scrB\" \"scrB\" \"scrB\" \"scrB\")","(\"sucrose-6-phosphate hydrolase\" \"sucrose hydrolase\" \"sucrase\" \"sucrose hydrolase\")","SUCROSE-6P","+","WATER","-->","GLC-6-P","+","&beta;-D-fructofuranose"]
["BETA-GLUCURONID-RXN","3.2.1.31","(\"uidA\")","(\"&beta;-D-glucuronidase\")","a &beta;-D-glucuronoside","+","WATER","-->","GLUCURONATE","+","an alcohol"]
["RXN-11620","3.2.1.35","(\"HYAL1\" \"SPAM1\" \"HYAL4\")","(\"hyaluronidase-4\" \"hyaluronidase PH-20\" \"hyaluronidase-1\")","chondroitin sulfate","+","n ","WATER","-->","n ","chondroitin ","sulfate disaccharide"]
["RXN-11618","3.2.1.35","(\"HYAL1\" \"SPAM1\")","(\"hyaluronidase PH-20\" \"hyaluronidase-1\")","dermatan sulfate","+","n ","WATER","-->","n ","dermatan ","sulfate disaccharide"]
["RXN-2043","3.2.1.4","(\"KOR\" \"celA\" \"celB\" \"celD\" \"celF\" \"celG\" \"celH\" \"celE\" \"celJ\" \"celR\" \"celQ\" \"celT\" \"celN\" \"xghA\" \"celW\" \"lecB\" \"celP\" \"egl1\" \"egl2\" \"egl3\" \"egl4\" \"egl5\" \"egl7\" \"Tm_cel5A\" \"cel12A\" \"bcsZ\")","(\"endo-1,4-D-glucanase\" \"endoglucanase Cel12A\" \"endoglucanase Cel5A\" \"cellulase VII\" \"cellulase EG V\" \"cellulase EG IV\" \"cellulase EG III\" \"cellulase EG II\" \"cellulase EG I\" \"cellulase P\" \"glycoside hydrolase family 9 domain protein LecB\" \"cellulase W\" \"endo-&beta;-1,4-glucanase XghA\" \"cellulase N\" \"cellulase T\" \"cellulase Q\" \"cellulase R\" \"cellulase J\" \"cellulase E\" \"cellulase H\" \"cellulase G\" \"cellulase F\" \"cellulase D\" \"cellulase B\" \"cellulase A\" \"1,4-&beta;-D-glucan 4-glucanohydrolase\")","cellulose","+","n ","WATER","-->","n ","a cellodextrin"]
["3.2.1.43-RXN","3.2.1.43",null,null,"a &beta; L-rhamnoside","+","WATER","<=>","CPD0-1112","+","a non rhamnosylated rhamnosyl acceptor"]
["GLUCOSYLCERAMIDASE-RXN","3.2.1.45",null,null,"a D-glucosyl-<i>N</i>-acylsphingosine","+","WATER","<=>","a ceramide","+","GLC"]
["3.2.1.48-RXN","3.2.1.48","(\"SI\")","(\"sucrase\")","SUCROSE","+","WATER","-->","&beta;-D-fructofuranose","+","ALPHA-GLUCOSE"]
["3.2.1.52-RXN","3.2.1.52","(\"HEXA\" \"HEXB\" \"nagZ\")","(\"&beta;-N-acetylhexosaminidase\" \"&beta; hexosaminidase S\" \"&beta;-hexosaminidase A\")","an <i>N</i>-acetyl-&beta;-D-hexosaminide","+","WATER","<=>","an organic molecule","+","an <i>N</i>-acetyl-&beta;-D-hexosamine"]
["CYCLOMALTODEXTRINASE-RXN","3.2.1.54","(\"cgtB\" \"cymH\")","(\"cyclodextrinase\" \"cyclodextrinase\" \"cyclodextrinase\")","a cyclodextrin","+","WATER","-->","a maltodextrin"]
["3.2.1.59-RXN","3.2.1.59",null,null,"(1,3-&alpha;-D-glucosyl)<sub>(n)</sub>","+","WATER","<=>","(1,3-&alpha;-D-glucosyl)<sub>(n-1)</sub>","+","ALPHA-GLUCOSE"]
["3.2.1.6-RXN","3.2.1.6",null,null,"a &beta;-D-glucan with a C3-substituted glucose","<=>","a &beta;-D glucan","+","a &beta;-D glucan"]
["3.2.1.64-RXN","3.2.1.64",null,null,"a levan","<=>","n ","levanbiose"]
["RXN-4301","3.2.1.68","(\"treX\")","(\"isoamylase\")","a glycogen","-->","a maltodextrin"]
["3.2.1.7-RXN","3.2.1.7",null,null,"an inulin","<=>","a fructooligosaccharide","+","D-fructose"]
["3.2.1.72-RXN","3.2.1.72","(\"xloA\")","(\"xylan 1,3-&beta;-xylosidase\")","a (1->3)-&beta;-D-xylan oligosaccharide","+","n ","WATER","-->","n ","&beta;-D-xylopyranose"]
["3.2.1.77-RXN","3.2.1.77",null,null,"mannan<sub>(n)</sub>","<=>","mannan<sub>(n-1)</sub>","+","MANNOSE"]
["3.2.1.81-RXN","3.2.1.81","(\"agaA\" \"agaB\" \"agaA\")","(\"&beta;-agarase A\" \"&beta;-agarase B\" \"&beta;-agarase A\")","an agarose","+","n ","WATER","-->","n ","a neoagaro-oligosaccharide"]
["3.2.1.84-RXN","3.2.1.84",null,null,"(1,3-&alpha;-D-glucosyl)<sub>(n)</sub>","<=>","(1,3-&alpha;-D-glucosyl)<sub>(n-1)</sub>","+","ALPHA-GLUCOSE"]
["LACTOSE6P-HYDROXY-RXN","3.2.1.85","(\"lacG\")","(\"phospho-&beta;-galactosidase\")","LACTOSE-6P","+","WATER","-->","CPD-1241","+","GLC"]
["3.2.1.87-RXN","3.2.1.87",null,null,"capsular polysaccharide(Aerobacter aerogenes)<sub>(n)</sub>","<=>"," capsular polysaccharide(Aerobacter aerogenes)<sub>(n-1)</sub>","+","Gal-1","-->","2-(GlcUA-1","-->","2)-Man-1","-->","3-Gal"]
["3.2.1.92-RXN","3.2.1.92",null,null,"<i>O</i>-[-2-acetamido-3-<i>O</i>-(D-1-carboxyethyl)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucose","+","WATER","<=>","NACMUR","+","N-ACETYL-D-GLUCOSAMINE"]
["3.2.1.97-RXN","3.2.1.97","(\"engBF\")","(\"endo-&alpha;-N-acetylgalactosaminidase\")","a 3-<i>O</i>-&beta;-D-galactosyl-<i>N</i>-acetyl-&alpha;-D-galactosaminyl-L-serine-[protein]","+","WATER","<=>","3-<i>O</i>-&beta;-D-galactosyl-<i>N</i>-acetyl-&alpha;-D-galactosamine","+","a [protein]-L-serine"]
["3.2.1.99-RXN","3.2.1.99","(\"abnA\" \"abnA\")","(\"arabinan-endo 1,5-&alpha;-L-arabinanase\" \"arabinan endo-1,5-&alpha;-L-arabinanase A\")","an L-arabinan","+","n ","WATER","-->","n ","a (1->5)-&alpha;-L-arabinan oligosaccharide"]
["RXN0-361","3.2.2.-","(\"rihB\" \"rihA\" \"rihC\")","(\"ribonucleoside hydrolase 3\" \"ribonucleoside hydrolase 1 (pyrimidine-specific)\" \"ribonucleoside hydrolase 2 (pyrimidine-specific)\")","CYTIDINE","+","WATER","-->","D-ribose","+","CYTOSINE"]
["RXN0-363","3.2.2.1","(\"NSH1\" \"rihC\")","(\"ribonucleoside hydrolase 3\" \"ribonucleoside hydrolase\" \"purine nucleosidase\")","XANTHOSINE","+","WATER","-->","D-ribose","+","XANTHINE"]
["NMNNUCLEOSID-RXN","3.2.2.14",null,"(\"NMN nucleosidase\" \"NMN nucleosidase\")","NICOTINAMIDE_NUCLEOTIDE","+","WATER","<->","RIBOSE-5P","+","NIACINAMIDE","+","PROTON"]
["3.2.2.15-RXN","3.2.2.15",null,null,"a DNA with hypoxanthine","<=>","an AP(apurinic or apyrimidinic) site created by glycosylic bond cleavage","+","HYPOXANTHINE"]
["INOSINE-NUCLEOSIDASE-RXN","3.2.2.2","(\"NSH1\" \"rihC\")","(\"ribonucleoside hydrolase 3\" \"ribonucleoside hydrolase\" \"purine nucleosidase\" \"purine nucleosidase\")","INOSINE","+","WATER","-->","D-ribose","+","HYPOXANTHINE"]
["RXN0-2602","3.2.2.23","(\"mutM\")","(\"formamidopyrimidine DNA glycosylase\")","a damaged DNA (purine or pyrimidine)","<=>","an AP(apurinic or apyrimidinic) site created by glycosylic bond cleavage"]
["RXN0-2584","3.2.2.27","(\"ung\")","(\"uracil-DNA glycosylase\")","a DNA with uracil","<=>","an AP(apurinic or apyrimidinic) site created by glycosylic bond cleavage","+","URACIL"]
["RXN-11048","3.2.2.28",null,null,"a DNA containing a mismatch","+","WATER","<=>","a DNA containing abasic site","+","URACIL"]
["AMP-NUCLEOSID-RXN","3.2.2.4","(\"amn\")","(\"AMP nucleosidase\")","AMP","+","WATER","-->","RIBOSE-5P","+","ADENINE"]
["ADENOSYLHOMOCYSTEINE-NUCLEOSIDASE-RXN","3.2.2.9","(\"mtn\" \"mtnN\" \"mtnN\" \"mtn\")","(\"5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase\" \"5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase\" \"MTA/SAH nucleosidase\" \"MTA/SAH nucleosidase\")","ADENOSYL-HOMO-CYS","+","WATER","-->","CPD-564","+","ADENINE"]
["ISOCHORMAT-RXN","3.3.2.1","(\"dhbB\" \"vibB\" \"entB\")","(\"EntB isochorismatase/aryl-carrier protein\" \"<i>Vibrio cholerae</i> VibB protein\" \"<i>apo</i>-DhbB pentamer\")","ISOCHORISMATE","+","WATER","<->","PYRUVATE","+","2,3-dihydroxy-2,3-dihydrobenzoate"]
["3.3.2.10-RXN","3.3.2.10",null,null,"an epoxide","+","WATER","<=>","a glycol"]
["3.3.2.5-RXN","3.3.2.5",null,null,"a 1-alkenylglycerophosphoethanolamine","+","WATER","<=>","L-1-GLYCEROPHOSPHORYLETHANOL-AMINE","+","an aldehyde"]
["RXN-9464","3.3.2.8",null,"(\"limonene-1,2-epoxide hydrolase\")","CPD-10139","+","WATER","<=>","CPD-8222"]
["RXN0-3261","3.4.11.-","(\"iap\")","(\"alkaline phosphatase isozyme conversion protein\")","a protein<SUB>[periplasmic space]</SUB>","<=>","a peptide<SUB>[periplasmic space]</SUB>","+","L-arginine<SUB>[periplasmic space]</SUB>"]
["RXN0-5051","3.4.11.-","(\"ypdE\")","(\"broad-specificity examinopeptidase\")","a protein","<=>","a peptide","+","a standard &alpha; amino acid"]
["3.4.11.10-RXN","3.4.11.10",null,null,"a protein","<=>","a peptide","+","N-terminal amino acid"]
["3.4.11.17-RXN","3.4.11.17",null,null,"a protein with N-terminal tryptophan","<=>","a peptide","+","TRP"]
["3.4.11.2-RXN","3.4.11.2","(\"pepN\")","(\"aminopeptidase N\")","a polypeptide","<=>",2,"a polypeptide"]
["3.4.11.20-RXN","3.4.11.20",null,null,"a protein","<=>","a peptide","+","a peptide"]
["RXN-12323","3.4.11.25","(\"bapA\")","(\"&beta;-peptidyl aminopeptidas\")","&beta;-homovaline-&beta;-homoalanine-&beta;-homoleucine","+","WATER","<=>","(3<i>R</i>)-&beta;-leucine","+","&beta;-homoalanine-&beta;-homoleucine"]
["3.4.11.6-RXN","3.4.11.6",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.13.17-RXN","3.4.13.17",null,null,"a dipeptide","+","WATER","<=>",2,"a standard &alpha; amino acid"]
["3.4.13.18-RXN","3.4.13.18","(\"pepD\")","(\"peptidase D\")","a dipeptide","+","WATER","-->",2,"a standard &alpha; amino acid"]
["3.4.13.22-RXN","3.4.13.22","(\"vanX\" \"vanXY\" \"ddpX\")","(\"D-Ala-D-Ala dipeptidase\" \"VanXY D,D-dipeptidase/D,D-carboxypeptidase\" \"VanX D-alanyl-D-alanine dipeptidase\")","D-ALA-D-ALA","+","WATER","-->",2,"D-ALANINE"]
["3.4.13.7-RXN","3.4.13.7",null,null,"glu-glu","+","WATER","<=>","GLT","+","GLT"]
["3.4.14.12-RXN","3.4.14.12",null,null,"a peptide with proline in the third position","<=>","a tripeptide with proline at the third position","+","a peptide"]
["3.4.14.2-RXN","3.4.14.2",null,null,"an oligopeptide","<=>","a dipeptide","+","a peptide"]
["3.4.14.9-RXN","3.4.14.9",null,null,"a polypeptide","<=>","a polypeptide","+","a tripeptide"]
["RXN-11349","3.4.16.-","(\"ldt\")","(\"peptidoglycan L,D-transpeptidase\")",2,"CPD-12308","+",3,"WATER","-->","CPD-12309","+","di-<i>trans</i>,octa-<i>cis</i>-undecaprenyl diphosphate","+",4,"D-ALANINE","+","PROTON"]
["RXN-11351","3.4.16.4","(\"pbp5\")","(\"PBP5\")",2,"CPD-12310","+",3,"WATER","-->","CPD-12311","+",4,"D-ALANINE","+","di-<i>trans</i>,octa-<i>cis</i>-undecaprenyl diphosphate","+","PROTON"]
["3.4.16.5-RXN","3.4.16.5",null,null,"a peptide","<=>","a peptide","+","a C-terminal amino acid"]
["3.4.17.12-RXN","3.4.17.12",null,null,"a peptide containing lysine or arginine","<=>","a peptide","+","an &alpha; amino acid"]
["3.4.17.14-RXN","3.4.17.14","(\"ddcY\")","(\"DdcY D-alanyl-D-alanine carboxypeptidase\")","C3","+","WATER","-->","CPD-12258","+","D-ALANINE"]
["3.4.17.19-RXN","3.4.17.19",null,null,"a peptide","<=>","a C-terminal amino acid","+","a peptide"]
["CARBOXYPEPTIDASE-B-RXN","3.4.17.2",null,null,"a peptide containing lysine or arginine","+","WATER","<=>","a basic amino acid","+","a peptide"]
["LYSINEARGININE-CARBOXYPEPTIDASE-RXN","3.4.17.3",null,null,"an amino acid within a protein","+","WATER","<=>","a peptide","+","a basic amino acid"]
["RXN0-3241","3.4.19.-","(\"iaaA\" \"iadA\")","(\"isoaspartyl dipeptidase\" \"isoaspartyl dipeptidase / asparaginase III\")","&beta;-aspartyl dipeptide","+","WATER","<=>","&beta;-aspartate","+","a standard &alpha; amino acid"]
["RXN-12618","3.4.19.13","(\"GGT1\" \"GGT5\")","(\"&gamma;-glutamyltransferase 5\" \"&gamma;-glutamyltransferase 1\")","GLUTATHIONE","+","WATER","<=>","CYS-GLY","+","GLT"]
["PEPTIDYL-GLYCINAMIDASE-RXN","3.4.19.2",null,null,"a protein glycinamide","+","WATER","<=>","GLYCINAMIDE","+","a peptide"]
["RXN-3741","3.4.19.9","(\"Ggh\" \"GGH\" \"GGH\")","(\"&gamma;-glutamyl hydrolase\" \"&gamma;-glutamyl hydrolase\" \"pteroyl-&gamma;-glutamyl hydrolase\")","a folylpolyglutamate<sub>(n+1)</sub>","+","WATER","-->","GLT","+","a folylpolyglutamate<sub>(n)</sub>"]
["RXN0-5103","3.4.21.-","(\"glpG\")","(\"intramembrane serine protease GlpG\")","a protein","<=>","a peptide","+","a peptide"]
["3.4.21.101-RXN","3.4.21.101",null,"(\"protease III\")","casein","<=>","n ","a peptide"]
["3.4.21.102-RXN","3.4.21.102","(\"prc\")","(\"tail-specific protease\")","a protein<SUB>[periplasmic space]</SUB>","<=>","a peptide<SUB>[periplasmic space]</SUB>","+","a peptide<SUB>[periplasmic space]</SUB>"]
["3.4.21.106-RXN","3.4.21.106",null,null,"a protein","<=>","a peptide","+","a peptide"]
["RXN-8708","3.4.21.111","(\"pstI\")","(\"aqualysin I\")","an ester of aromatic amino acids","<=>","an aromatic amino acid","+","an aromatic amino acid"]
["3.4.21.114-RXN","3.4.21.114",null,null,"an Equine arteritis virus replicase polyprotein 1ab","<=>","an Equine arteritis virus non-structural protein 8","+","an Equine arteritis virus non-structural protein 7","+","an Equine arteritis virus non-structural protein 6","+","an Equine arteritis virus non-structural protein 5","+","an Equine arteritis virus non-structural protein 12","+","an Equine arteritis virus non-structural protein 11","+","an Equine arteritis virus RNA-directed RNA polymerase","+","an Equine arteritis virus helicase"]
["3.4.21.115-RXN","3.4.21.115",null,null,"an IPNV structural polyprotein pVP2-VP4-VP3","<=>","an IPNV protease VP4","+","an IPNV capsid assembly protein VP3","+","an IPNV capsid protein pVP2"]
["3.4.21.12-RXN","3.4.21.12",null,null,"a peptidoglycan","<=>","a peptidoglycan with cleaved peptide","+","a peptide"]
["3.4.21.21-RXN","3.4.21.21",null,null,"a factor X","<=>","a factor Xa"]
["3.4.21.27-RXN","3.4.21.27",null,null,"a factor IX","<=>","a factor IXa"]
["3.4.21.3-RXN","3.4.21.3",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.21.37-RXN","3.4.21.37",null,null,"elastin","<=>","a peptide","+","a peptide"]
["3.4.21.41-RXN","3.4.21.41",null,null,"complement subcomponent C1s","<=>","activated complement subcomponent C1s"]
["3.4.21.45-RXN","3.4.21.45",null,null,"complement component protein C4b","<=>","complement component protein C4c","+","complement component protein C4d"]
["3.4.21.46-RXN","3.4.21.46",null,null,"complement factor B","<=>","complement factor Ba","+","complement factor Bb"]
["3.4.21.50-RXN","3.4.21.50",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.21.59-RXN","3.4.21.59",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.21.62-RXN","3.4.21.62",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.21.63-RXN","3.4.21.63",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.21.68-RXN","3.4.21.68",null,null,"plasminogen","<=>","a plasmin"]
["3.4.21.71-RXN","3.4.21.71",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.21.76-RXN","3.4.21.76",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.21.77-RXN","3.4.21.77",null,null,"semenogelin-1","<=>","n ","fragments of semenogelin-1"]
["3.4.21.82-RXN","3.4.21.82",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.21.88-RXN","3.4.21.88",null,null,"repressor LexA","<=>","cleaved repressor LexA"]
["3.4.21.91-RXN","3.4.21.91",null,null,"flavivirus polyprotein","<=>","cleaved  flavivirus polyprotein"]
["3.4.21.92-RXN","3.4.21.92","(\"clpR\" \"clpP3\" \"clpS2\" \"clpS1\" \"clpC\" \"clpX\" \"clpP2\" \"clpP1\" \"clpP\" \"clpA\" \"clpX\")","(\"ClpAXP\" \"ClpXP\" \"ClpAP\" \"ClpP serine protease\" \"ClpP1/P2 protease\" \"ClpP3/R protease\")","a protein","<=>","a peptide","+","a peptide"]
["3.4.21.97-RXN","3.4.21.97",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.22.14-RXN","3.4.22.14",null,null,"kiwellin","<=>","kissper","+","kith"]
["3.4.22.25-RXN","3.4.22.25",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.22.26-RXN","3.4.22.26",null,null,"a factor X","<=>","a factor Xa"]
["3.4.22.30-RXN","3.4.22.30",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.22.35-RXN","3.4.22.35",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.22.37-RXN","3.4.22.37",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.22.40-RXN","3.4.22.40",null,null,"a bleomycin","<=>","a deamido-bleomycin"]
["3.4.22.45-RXN","3.4.22.45",null,null,"helper component proteinase","<=>","cleaved helper component proteinase","+","a peptide"]
["3.4.22.50-RXN","3.4.22.50",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.22.55-RXN","3.4.22.55",null,null,"a peptide","<=>","a peptide"]
["3.4.22.56-RXN","3.4.22.56",null,null,"a peptide","<=>","a peptide"]
["3.4.22.60-RXN","3.4.22.60",null,null,"a peptide","<=>","a peptide"]
["3.4.22.65-RXN","3.4.22.65",null,null,"a peptide","<=>","a peptide"]
["3.4.22.67-RXN","3.4.22.67",null,null,"a protein","<=>","a peptide","+","a peptide"]
["RXN-11138","3.4.22.69",null,null,"a protein with sequence TSAVLQSGFRK-NH2","<=>","a protein with-sequence TSAVLQ","+","a protein with sequence SGFRK-NH2"]
["3.4.23.1-RXN","3.4.23.1",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.23.18-RXN","3.4.23.18",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.23.22-RXN","3.4.23.22",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.23.23-RXN","3.4.23.23",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.23.29-RXN","3.4.23.29",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.23.34-RXN","3.4.23.34",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.23.36-RXN","3.4.23.36","(\"lspA\")","(\"prolipoprotein signal peptidase II\")","a prolipoprotein","<=>","apolipoprotein","+","signal peptide"]
["3.4.23.4-RXN","3.4.23.4",null,null,"casein","<=>","a paracasein"]
["3.4.23.44-RXN","3.4.23.44",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.21.87-RXN","3.4.23.49","(\"ompT\")","(\"outer membrane protease VII (outer membrane protein 3b)\")","a protein","<=>","a peptide","+","a peptide"]
["RXN0-3221","3.4.24.-","(\"hflC\" \"hflK\" \"ftsH\")","(\"HflB, integral membrane ATP-dependent zinc metallopeptidase\")","a protein","<=>","a peptide","+","a peptide"]
["3.4.24.1-RXN","3.4.24.1",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.24.15-RXN","3.4.24.15",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.24.20-RXN","3.4.24.20",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.24.25-RXN","3.4.24.25",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.24.26-RXN","3.4.24.26","(\"lasB\")","(\"elastase\")","a protein","<=>",2,"a peptide"]
["3.4.24.3-RXN","3.4.24.3",null,null,"a collagen","<=>","n ","a peptide"]
["3.4.24.33-RXN","3.4.24.33",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.24.38-RXN","3.4.24.38",null,null,"a proline- or hydroxyproline-containing polypeptides","<=>","n ","a peptide"]
["3.4.24.39-RXN","3.4.24.39",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.24.44-RXN","3.4.24.44",null,null,"a protein","<=>","n ","a peptide"]
["3.4.24.49-RXN","3.4.24.49",null,null,"a protein","<=>","n ","a peptide"]
["3.4.24.54-RXN","3.4.24.54",null,null,"a protein","<=>","n ","a peptide"]
["3.4.24.55-RXN","3.4.24.55","(\"ptrA\")","(\"protease III\")","a protein","<=>","n ","a peptide"]
["3.4.24.58-RXN","3.4.24.58",null,null,"a factor X","<=>","a factor Xa"]
["3.4.24.61-RXN","3.4.24.61",null,null,"a protein","<=>","a peptide","+","a peptide"]
["3.4.24.66-RXN","3.4.24.66",null,null,"a protein","<=>","n ","a peptide"]
["3.4.24.67-RXN","3.4.24.67",null,null,"a protein","<=>","n ","a peptide"]
["3.4.24.71-RXN","3.4.24.71",null,null,"big endothelin","<=>","endothelin 1"]
["3.4.24.76-RXN","3.4.24.76",null,null,"a protein","<=>","a peptide","+","a peptide"]
["RXN-11700","3.4.24.80","(\"MMP14\")","(\"matrix metalloproteinase-14\")","a collagenase","<=>","a procollagenase","+","a peptide"]
["RXN-11699","3.4.24.81","(\"ADAM10\")","(\"disintegrin and metalloproteinase domain-containing protein 10\")","a protein","<=>",2,"a peptide"]
["RXN-11694","3.4.24.85",null,null,"a protein","<=>","a peptide","+","a peptide"]
["RXN0-5040","3.5.1.-","(\"abgB\" \"abgA\")","(\"<i>p</i>-aminobenzoyl-glutamate hydrolase\" \"p-aminobenzoylglutamate hydrolase\")","CPD0-889","+","WATER","-->","4-aminobenzoate","+","GLT"]
["RXN-2981","3.5.1.-","(\"iar3\" \"ill2\")","(\"indole-3-acetyl-ala hydrolase\" \"indole-3-acetyl-ala hydrolase\")","INDOLE-3-ACETYL-ALA","+","WATER","-->","INDOLE_ACETATE_AUXIN","+","L-ALPHA-ALANINE"]
["PYRAZIN-RXN","3.5.1.-","(\"pncA\")","(\"pyrazinamidase / nicotinamidase\")","PYRAZINAMIDE","+","WATER","<=>","AMMONIA","+","PYRAZINOIC-ACID","+","PROTON"]
["RXN-12894","3.5.1.-",null,null,"(<i>Z</i>)-3-ureidoacrylate peracid","+","WATER","<=>","(<i>Z</i>)-3-peroxyaminoacrylate","+","AMMONIA","+","CARBON-DIOXIDE"]
["RXN-9078","3.5.1.-",null,null,"CPD-9573","+","WATER","-->","CPD-9567","+","GLT"]
["RXN-10759","3.5.1.100","(\"ramA\")","(\"(<i>R</i>)-amidase\")","(<i>R,S</i>)-piperazine-2-carboxamide","+","WATER","<=>","CPD-11622","+","AMMONIA"]
["RXN-10760","3.5.1.100","(\"ramA\")","(\"(<i>R</i>)-amidase\")","CPD-8981","+","WATER","<=>","B-ALANINE","+","AMMONIA","+","PROTON"]
["RXN-11290","3.5.1.104","(\"BC_1960\")","(\"peptidoglycan-<i>N</i>-acetylglucosamine deacetylase\")","a peptidoglycan","+","WATER","<=>","a deacetylated peptidoglycan","+","ACET","+","PROTON"]
["UDPACYLGLCNACDEACETYL-RXN","3.5.1.108","(\"lpxC\")","(\"UDP-3-O-acyl-N-acetylglucosamine deacetylase\")","UDP-3-<i>O</i>-[(3<i>R</i>)-3-hydroxymyristoyl]-<i>N</i>-&alpha;-acetylglucosamine","+","WATER","-->","UDP-3-<i>O</i>-(3-hydroxymyristoyl)-&alpha;-D-glucosamine","+","ACET"]
["ARYL-ACYLAMIDASE-RXN","3.5.1.13",null,null,"ANILIDE","+","WATER","<=>","ANILINE","+","a carboxylate","+","PROTON"]
["AMINOACYLASE-RXN","3.5.1.14",null,null,"an <i>N</i>-acyl-L-amino acid","+","WATER","<=>","a carboxylate","+","an L-amino acid"]
["SUCCDIAMINOPIMDESUCC-RXN","3.5.1.18","(\"dapE\" \"dapE\")","(\"<i>N</i>-succinyl-L-diaminopimelate desuccinylase\" \"<i>N</i>-succinyl-L,L-diaminopimelate desuccinylase\")","N-SUCCINYLLL-2-6-DIAMINOPIMELATE","+","WATER","<->","LL-DIAMINOPIMELATE","+","SUC"]
["PANTOTHENASE-RXN","3.5.1.22",null,null,"PANTOTHENATE","+","WATER","<=>","(R)-pantoate","+","B-ALANINE"]
["NAG6PDEACET-RXN","3.5.1.25","(\"nagA\" \"nagA\" \"nagA\")","(\"N-acetylglucosamine-6-phosphate deacetylase\" \"<i>N</i>-acetylglucosamine-6-phosphate deacetylase\" \"<i>N</i>-acetylglucosamine-6-phosphate deacetylase\")","N-ACETYL-D-GLUCOSAMINE-6-P","+","WATER","-->","D-GLUCOSAMINE-6-P","+","ACET"]
["3.5.1.80-RXN","3.5.1.25",null,null,"N-ACETYL-D-GALACTOSAMINE-6-PHOSPHATE","+","WATER","<=>","ACET","+","D-GALACTOSAMINE-6-PHOSPHATE"]
["3.5.1.29-RXN","3.5.1.29",null,"(\"&alpha;-(<i>N</i>-acetylaminomethylene)succiate hydrolase\")","CPD-565","+",2,"WATER","-->","AMMONIA","+","CARBON-DIOXIDE","+","SUCC-S-ALD","+","ACET"]
["HIPPURATE-HYDROLASE-RXN","3.5.1.32",null,null,"CPD-425","+","WATER","<=>","GLY","+","BENZOATE"]
["ALKYLAMIDASE-RXN","3.5.1.39",null,null,"N-METHYLHEXANAMIDE","+","WATER","<=>","METHYLAMINE","+","HEXANOATE"]
["R311-RXN","3.5.1.4","(\"amiE\")","(\"amidase\" \"amidase\")","ACRYLAMIDE","+","WATER","-->","AMMONIA","+","ACRYLATE","+","PROTON"]
["CHITIN-DEACETYLASE-RXN","3.5.1.41","(\"cda\")","(\"chitin deacetylase\")","chitin","+","n ","WATER","<=>","chitosan","+","n ","ACET"]
["RXN-3963","3.5.1.46","(\"nylC\")","(\"endo-type 6-aminohexanoate oligomer hydrolase\")","CPD-3923","+","n ","WATER","-->","n ","N-6-AMINOHEXANOYL-6-AMINOHEXANOATE"]
["PENTANAMIDASE-RXN","3.5.1.50",null,null,"CPD-586","+","WATER","<=>","AMMONIA","+","VALERATE","+","PROTON"]
["4-ACETAMIDOBUTYRYL-COA-DEACETYLASE-RXN","3.5.1.51",null,null,"4-ACETAMIDOBUTANOYL","+","WATER","<=>","4-AMINOBUTANOYL-COA","+","ACET"]
["NN-DIMETHYLFORMAMIDASE-RXN","3.5.1.56",null,null,"CPD-581","+","WATER","<=>","DIMETHYLAMINE","+","FORMATE"]
["BETA-UREIDOPROPIONASE-RXN","3.5.1.6","(\"PYD3\" \"pydC\" \"Upb1\")","(\"&beta;-ureidopropionase dodecamer\" \"3-amino-isobutyrate synthase / &beta;-alanine synthase\" \"&beta;-ureidopropionase\" \"&beta;-ureidopropionase\")","3-UREIDO-PROPIONATE","+","WATER","+","PROTON","-->","B-ALANINE","+","AMMONIA","+","CARBON-DIOXIDE"]
["RXN-36","3.5.1.63",null,"(\"4-acetamidobutyrate deacetylase\")","4-acetamidobutanoate","+","WATER","-->","4-AMINO-BUTYRATE","+","ACET"]
["3.5.1.64-RXN","3.5.1.64",null,null,"CPD-199","+","WATER","+",3,"PROTON","<=>","LEU","+","CARBON-DIOXIDE","+","BENZYL-ALCOHOL"]
["3.5.1.69-RXN","3.5.1.69",null,null,"a glycosphingolipid","+","WATER","<=>","a lyso-glycosphingolipid","+","a fatty acid"]
["CARNITINAMIDASE-RXN","3.5.1.73",null,null,"CPD-573","+","WATER","<=>","CARNITINE","+","AMMONIA","+","PROTON"]
["GSPAMID-RXN","3.5.1.78","(\"gspS\" \"TryS\" \"gss\")","(\"fused glutathionylspermidine amidase / glutathionylspermidine synthetase\" \"glutathionylspermidine amidase [multifunctional]\" \"glutathionylspermidine amidase / glutathionylspermidine synthetase\")","GLUTATHIONYLSPERMIDINE","+","WATER","<->","GLUTATHIONE","+","SPERMIDINE"]
["3.5.1.79-RXN","3.5.1.79","(\"none\")","(\"Phthalyl amidase\")","a phthalylamide","+","WATER","<=>","PHTHALATE","+","SUBSTITUTED-AMINE","+",2,"PROTON"]
["RXN-8930","3.5.1.84","(\"atzE\" \"atzF\")","(\"biuret amidohydrolase\" \"biuret hydrolase / allophanate hydrolase\" \"biuret hydrolase\")","CPD-809","+","WATER","-->","CPD-578","+","AMMONIA","+","PROTON"]
["3.5.1.88-RXN","3.5.1.88","(\"def\")","(\"peptide deformylase\")","FORMYL-L-METHIONYL-PEPTIDE","+","WATER","-->","METHIONYL-PEPTIDE","+","FORMATE","+","PROTON"]
["3.5.1.92-RXN","3.5.1.92",null,null,"CPD-511","+","WATER","<=>","PANTOTHENATE","+","CPD-239"]
["3.5.1.93-RXN","3.5.1.93",null,null,"CPD-7270","+","WATER","<=>","(7<i>R</i>)-7-aminocephalosporanate","+","GLUTARATE"]
["RXN-10045","3.5.1.97","(\"aiiD\")","(\"acy-homoserine lactone acylase\")","CPD-10785","+","WATER","<=>","HOMOSERINE-LACTONE","+","CPD-195"]
["RXN-10043","3.5.1.97",null,null,"CPD-10784","+","WATER","<=>","HOMOSERINE-LACTONE","+","n-butanoate"]
["RXN-11753","3.5.2.-","(\"sttH\")","(\"streptothricin hydrolase\")","streptothricin D","+","WATER","<=>","streptothricin D acid"]
["R63-RXN","3.5.2.-",null,"(\"4-imidazolonase\")","CPD-60","+","WATER","+","PROTON","-->","N-FORMIMINO-GLYCINE"]
["3.5.2.12-RXN","3.5.2.12","(\"nylA\")","(\"6-aminohexnoate cyclic dimer hydrolase\")","CPD-3921","+","WATER","-->","N-6-AMINOHEXANOYL-6-AMINOHEXANOATE"]
["3.5.2.16-RXN","3.5.2.16",null,null,"MALEIMIDE","+","WATER","<=>","MALEAMATE","+","PROTON"]
["DIHYDROPYRIMIDINASE-RXN","3.5.2.2","(\"pydB\" \"Dpys\" \"PYD2\")","(\"dihydropyrimidinase\" \"dihydropyrimidinase\" \"dihydropyrimidinase\" \"dihydropyrimidase\")","DI-H-URACIL","+","WATER","<->","3-UREIDO-PROPIONATE","+","PROTON"]
["RXN-11211","3.5.2.2","(\"pydB\" \"Dpys\")","(\"dihydropyrimidinase\" \"dihydropyrimidinase\")","DIHYDRO-THYMINE","+","WATER","<->","3-UREIDO-ISOBUTYRATE","+","PROTON"]
["IMIDAZOLONEPROPIONASE-RXN","3.5.2.7","(\"hutI\" \"hutI\")","(\"imidazole propionase\" \"imidazolonepropionase\" \"imidazolone-5-propionate hydrolase\")","4-IMIDAZOLONE-5-PROPIONATE","+","WATER","+","PROTON","-->","N-FORMIMINO-L-GLUTAMATE"]
["RXN-34","3.5.3.1",null,"(\"arginase\")","CANAVANINE","+","WATER","-->","L-CANALINE","+","UREA","+","PROTON"]
["AMIDINOASPARTASE-RXN","3.5.3.14",null,null,"CPD-599","+","WATER","<=>","UREA","+","L-ASPARTATE"]
["PROTEIN-ARGININE-DEIMINASE-RXN","3.5.3.15","(\"2552184\" \"PADI1\" \"PADI2\" \"PADI3\" \"PADI4\" \"PADI6\")","(\"peptidylarginine deiminase type VI\" \"peptidylarginine deiminase IV\" \"peptidylarginine deiminase III\" \"peptidylarginine deiminase II\" \"peptidylarginine deiminase I\" \"peptidylarginine deiminase\")","a [protein]-L-arginine","+","WATER","-->","a [protein]-L-citrulline","+","AMMONIA"]
["GUANIDINOACETASE-RXN","3.5.3.2",null,null,"GUANIDOACETIC_ACID","+","WATER","<=>","UREA","+","GLY"]
["SUCCARGDIHYDRO-RXN","3.5.3.23","(\"astB\")","(\"succinylarginine dihydrolase\")","CPD-421","+",2,"WATER","-->",2,"AMMONIA","+","N2-SUCCINYLORNITHINE","+","CARBON-DIOXIDE"]
["GUANIDINOBUTYRASE-RXN","3.5.3.7","(\"gbuA\" \"gbuA\" \"gbh\")","(\"2-ketoarginine ureohydrolase / guanidinobutyrase\" \"guanidinobutyrase\" \"guanidinobutyrate amidinohydrolase\" \"guanidinobutyrase\" \"guanidinobutyrase\")","CPD-592","+","WATER","-->","UREA","+","4-AMINO-BUTYRATE"]
["FORMIMINOGLUTAMASE-RXN","3.5.3.8","(\"hutG\")","(\"formiminoglutamate formiminohydrolase\")","N-FORMIMINO-L-GLUTAMATE","+","WATER","-->","GLT","+","FORMAMIDE"]
["RXN0-1081","3.5.4.-","(\"tadA\")","(\"tRNA-specific adenosine deaminase\")","[tRNA<sup>Arg2</sup>]-adenosine<sup>34</sup>","+","WATER","-->","[tRNA<sup>Arg2</sup>]-inosine<sup>34</sup>","+","AMMONIA"]
["DCTP-DEAM-RXN","3.5.4.13","(\"dcd\" \"dcd\")","(\"dCTP deaminase\" \"dCTP deaminase\")","DCTP","+","WATER","-->","AMMONIA","+","DUTP"]
["ATP-DEAMINASE-RXN","3.5.4.18",null,null,"ATP","+","WATER","<=>","AMMONIA","+","ITP"]
["HISTCYCLOHYD-RXN","3.5.4.19","(\"hisI-E\" \"At-IE\" \"hisI\")","(\"phosphoribosyl-AMP cyclohydrolase / phosphoribosyl-ATP pyrophosphatase\" \"phosphoribosyl-AMP cyclohydrolase / phosphoribosyl-ATP pyrophosphohydrolase\" \"phosphoribosyl-AMP cyclohydrolase / phosphoribosyl-ATP pyrophosphatase\")","1-(5-phospho-D-ribosyl)-AMP","+","WATER","-->","1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide"]
["BLASTICIDIN-S-DEAMINASE-RXN","3.5.4.23",null,null,"BLASTICIDIN-S","+","WATER","+","PROTON","<=>","DEAMINOHYDROXYBLASTICIDIN-S","+","AMMONIUM"]
["S-ADENOSYLHOMOCYSTEINE-DEAMINASE-RXN","3.5.4.28","(\"mtaD\")","(\"5-methylthioadenosine/S-adenosylhomocysteine deaminase\")","ADENOSYL-HOMO-CYS","+","WATER","<=>","AMMONIA","+","CPD-601","+","PROTON"]
["RXN-10035","3.5.4.31","(\"mtaD\" \"ADE\")","(\"adenosine deaminase\" \"5-methylthioadenosine/S-adenosylhomocysteine deaminase\")","5-METHYLTHIOADENOSINE","+","WATER","-->","<i>S</i>-methyl-5'-methylthioinosine","+","AMMONIA"]
["ADENODEAMIN-RXN","3.5.4.4","(\"ADA\" \"add\")","(\"adenosine deaminase\" \"adenosine deaminase\" \"adenosine deaminase\")","ADENOSINE","+","WATER","-->","AMMONIA","+","INOSINE"]
["RXN-6282","3.5.4.9","(\"AF030516\")","(\"5,10-methylenetetrahydrofolate dehydrogenase [multifunctional]\")","CPD-5727","+","WATER","<=>","10-formyl-tetrahydropteroyl-[&gamma;-Glu]<sub>(n)</sub>"]
["3.5.5.4-RXN","3.5.5.4","(\"At5g22300\")","(\"&beta;-cyano-L-alanine hydrolase\")","CPD-603","+",2,"WATER","-->","AMMONIA","+","L-ASPARTATE"]
["RXN-1761","3.5.5.8","(\"scnA\" \"scnB\" \"scnC\")","(\"thiocyanate hydrolase\")","HSCN","+",2,"WATER","-->","CARBONYL-SULFIDE","+","AMMONIA","+","OH"]
["RXN-4821","3.5.99.-",null,null,"(<i>S</i>)-2,3,4,5-tetrahydrodipicolinate","+","WATER","+","PROTON","-->","L-ALPHA-AMINO-EPSILON-KETO-PIMELATE"]
["R122-RXN","3.5.99.3","(\"atzB\")","(\"hydroxyatrazine ethylaminohydrolase\")","HYDROXYATRAZINE","+","WATER","+","PROTON","-->","N-ISOPROPYLAMMELIDE","+","ETHANAMINE"]
["RXN-11730","3.5.99.8","(\"naaA\")","(\"5-nitroanthranilic acid aminohydrolase\")","5-nitroanthranilate","+","WATER","<=>","5-nitrosalicylate","+","AMMONIA"]
["RXN0-384","3.6.1.-","(\"nudB\")","(\"dihydroneopterin triphosphate pyrophosphohydrolase\" \"nucleoside triphosphate pyrophosphohydrolase\")","DATP","+","WATER","-->","DAMP","+","PPI","+","PROTON"]
["RXN0-383","3.6.1.-","(\"nudG\")","(\"pyrimidine (deoxy)nucleoside triphosphate pyrophosphohydrolase\" \"nucleoside triphosphate pyrophosphohydrolase\")","CTP","+","WATER","-->","CMP","+","PPI","+","PROTON"]
["RXN0-1602","3.6.1.-","(\"rdgB\")","(\"dITP/XTP pyrophosphatase\")","DITP","+","WATER","-->","DIMP","+","PPI","+","PROTON"]
["RXN0-5074","3.6.1.-","(\"yjjX\")","(\"XTPase / ITPase\")","XTP","+","WATER","-->","XDP","+","Pi","+","PROTON"]
["RXN-12816","3.6.1.-",null,null,"8-oxo-dGDP","+","WATER","<=>","8-oxo-dGMP","+","Pi","+","PROTON"]
["RXN-12817","3.6.1.-",null,null,"a 5'-(<i>N</i><sup>7</sup>-methylguanosine 5'-triphospho)-mRNA","+","WATER","<=>","<i>N</i><sup>7</sup>-methylguanosine 5'-diphosphate","+","an mRNA with a 5'-monophosphate","+",2,"PROTON"]
["RXN-12819","3.6.1.-",null,null,"CPD-11932","+","WATER","<=>",2,"ATP","+",2,"PROTON"]
["RXN0-1441","3.6.1.13","(\"AT2G04450\" \"nudF\")","(\"ADP-sugar pyrophosphatase\" \"NADH pyrophosphatase\")","ADENOSINE_DIPHOSPHATE_RIBOSE","+","WATER","-->","AMP","+","RIBOSE-5P","+",2,"PROTON"]
["NUCLEOSIDE-TRIPHOSPHATASE-RXN","3.6.1.15",null,null,"a nucleoside triphosphate","+","WATER","-->","Pi","+","a nucleoside diphosphate","+","PROTON"]
["RXN-12196","3.6.1.15",null,null,"UTP","+","WATER","-->","Pi","+","UDP","+","PROTON"]
["TRIMETAPHOSPHATASE-RXN","3.6.1.2",null,null,"CPD-610","+","WATER","<=>","P3I","+",2,"PROTON"]
["3.6.1.24-RXN","3.6.1.24",null,null,"a <i>p</i>-nitrophenyl 5'-nucleotide","+","WATER","<=>","a nucleoside monophosphate","+","P-NITROPHENOL","+",2,"PROTON"]
["BIS5-ADENOSYL-TRIPHOSPHATASE-RXN","3.6.1.29",null,null,"ADENOSINE5TRIPHOSPHO5ADENOSINE","+","WATER","<=>","AMP","+","ADP","+",2,"PROTON"]
["ADENOSINETRIPHOSPHATASE-RXN","3.6.1.3",null,null,"ATP","+","WATER","<=>","Pi","+","ADP","+","PROTON"]
["GUANOSINE-DIPHOSPHATASE-RXN","3.6.1.42","(\"nudJ\")","(\"HMP-PP hydrolase /thiamin pyrophosphate hydrolase [multifunctional]\")","GDP","+","WATER","-->","GMP","+","Pi","+","PROTON"]
["APYRASE-RXN","3.6.1.5","(\"RROP1\" \"GS52\" \"GS50\")","(\"endo apyrase\" \"ecto apyrase\" \"ATP-diphosphohydrolase\")","ATP","+",2,"WATER","<=>",2,"Pi","+","AMP","+",2,"PROTON"]
["RXN-10975","3.6.1.52","(\"NUDT3\")","(\"diphosphoinositol polyphosphate phosphohydrolase 1\")","CPD-11938","+","WATER","<=>","CPD-11700","+","Pi","+","PROTON"]
["RXN-10965","3.6.1.52","(\"NUDT4\" \"NUDT11\" \"NUDT10\" \"NUDT3\")","(\"diphosphoinositol polyphosphate phosphohydrolase 1\" \"diphosphoinositol polyphosphate phosphohydrolase 3&alpha;\" \"diphosphoinositol polyphosphate phosphohydrolase 3&beta;\" \"diphosphoinositol polyphosphate phosphohydrolase 2\")","CPD-11938","+","WATER","<=>","5-DIPHOSPHO-1D-MYO-INOSITOL-12346P","+","Pi","+","PROTON"]
["3.6.1.52-RXN","3.6.1.52",null,null,"a pyrophosphate-containing inositol phosphate","+","WATER","<=>","Pi","+","a <i>myo</i>-inositol-polyphosphate"]
["RXN-12815","3.6.1.56","(\"NUDT1\")","(\"8-oxo-dGTP diphosphatase / 2-hydroxy-dATP diphosphatase\" \"nucleoside triphosphate pyrophosphohydrolase\")","2-hydroxy-dATP","+","WATER","<=>","2-hydroxy-dAMP","+","PPI","+","PROTON"]
["ACYLPHOSPHATASE-RXN","3.6.1.7","(\"yccX\")","(\"acylphosphatase\")","an acyl phosphate","+","WATER","-->","Pi","+","a carboxylate","+","PROTON"]
["ATP-PYROPHOSPHATASE-RXN","3.6.1.8",null,"(\"nucleoside triphosphate pyrophosphohydrolase\")","ATP","+","WATER","<=>","PPI","+","AMP","+","PROTON"]
["TRANS-RXN-194","3.6.3.-","(\"ACA2\" \"SCA1\" \"BCA1\")","(\"calmodulin-stimulated calcium-ATPase\" \"plasma membrane Ca2+-ATPase\" \"plasma membrane calcium-transporting ATPase\")","Ca<SUP>2+</SUP><sub>[in]</sub>","+","ATP","+","WATER","-->","Ca<SUP>2+</SUP><sub>[out]</sub>","+","ADP","+","Pi","+","PROTON"]
["RXN1G-473","3.6.3.-","(\"Rv1273c\")","(\"drugs-transport transmembrane ATP-binding protein ABC transporter\")","trehalose-cis-keto-mono-mycolate<sub>[cytosol]</sub>","+","ATP","+","WATER","-->","trehalose-cis-keto-mono-mycolate<sub>[periplasmic space]</sub>","+","ADP","+","Pi","+","PROTON"]
["3.6.3.1-RXN","3.6.3.1",null,null,"a phospholipid<sub>[in]</sub>","+","ATP","+","WATER","<->","a phospholipid<sub>[out]</sub>","+","ADP","+","Pi","+","PROTON"]
["3.6.3.12-RXN","3.6.3.12",null,null,"ATP","+","K+<sub>[out]</sub>","+","WATER","<->","ADP","+","Pi","+","K+<sub>[in]</sub>","+","PROTON"]
["3.6.3.15-RXN","3.6.3.15","(\"ntpG\" \"ntpF\" \"ntpE\" \"ntpD\" \"ntpC\" \"ntpB\" \"ntpA\" \"ntpI\" \"ntpK\")","(\"V-ATPase\")","Na+<sub>[in]</sub>","+","ATP","+","WATER","<->","Na+<sub>[out]</sub>","+","ADP","+","Pi","+","PROTON"]
["3.6.3.2-RXN","3.6.3.2",null,null,"Mg<SUP>2+</SUP><sub>[extracellular space]</sub>","+","ATP","+","WATER","<->","Mg<SUP>2+</SUP><sub>[cytosol]</sub>","+","ADP","+","Pi","+","PROTON"]
["3.6.3.24-RXN","3.6.3.24",null,null,"Ni<SUP>2+</SUP><sub>[extracellular space]</sub>","+","ATP","+","WATER","<->","Ni<SUP>2+</SUP><sub>[cytosol]</sub>","+","ADP","+","Pi","+","PROTON"]
["3.6.3.25-RXN","3.6.3.25",null,null,"sulfate<sub>[extracellular space]</sub>","+","ATP","+","WATER","<->","sulfate<sub>[cytosol]</sub>","+","ADP","+","Pi","+","PROTON"]
["3.6.3.3-RXN","3.6.3.3","(\"HMA3\" \"hma4\")","(\"Cd/Zn transporting ATPase\" \"cadmium/zinc-transporting ATPase\")","Cd<SUP>2+</SUP><sub>[cytosol]</sub>","+","ATP","+","WATER","-->","Cd<SUP>2+</SUP><sub>[extracellular space]</sub>","+","ADP","+","Pi","+","PROTON"]
["3.6.3.34-RXN","3.6.3.34",null,null,"an iron chelate<sub>[extracellular space]</sub>","+","ATP","+","WATER","<->","an iron chelate<sub>[cytosol]</sub>","+","Pi","+","ADP"]
["3.6.3.39-RXN","3.6.3.39","(\"msbA\")","(\"lipopolysaccharide ABC transporter\")","a lipopolysaccharide<sub>[cytosol]</sub>","+","ATP","+","WATER","-->","a lipopolysaccharide<sub>[periplasmic space]</sub>","+","Pi","+","ADP","+","PROTON"]
["3.6.3.41-RXN","3.6.3.41",null,null,"protoheme IX<sub>[cytosol]</sub>","+","ATP","+","WATER","<->","protoheme IX<sub>[periplasmic space]</sub>","+","ADP","+","Pi","+","PROTON"]
["3.6.3.43-RXN","3.6.3.43",null,null,"a peptide<sub>[cytosol]</sub>","+","ATP","+","WATER","<->","a peptide<sub>[extracellular space]</sub>","+","Pi","+","ADP"]
["3.6.3.49-RXN","3.6.3.49","(\"CFTR\")","(\"cystic fibrosis transmembrane conductance regulator\")","chloride<sub>[cytosol]</sub>","+","ATP","+","WATER","<->","chloride<sub>[extracellular space]</sub>","+","ADP","+","Pi","+","PROTON"]
["3.6.3.53-RXN","3.6.3.53",null,null,"Ag+<sub>[cytosol]</sub>","+","ATP","+","WATER","<->","Ag+<sub>[extracellular space]</sub>","+","ADP","+","Pi","+","PROTON"]
["3.6.3.6-RXN","3.6.3.6","(\"VHP1\" \"VHA1\" \"PHA3\")","(\"plasma membrane H+-ATPase\" \"vacuolar H+-ATPase\" \"vacuolar H+-PPase\")","ATP","+","WATER","+","H+<sub>[cytosol]</sub>","-->","ADP","+","Pi","+","H+<sub>[extracellular space]</sub>"]
["RXN0-1061","3.6.4.10","(\"hscA\")","(\"chaperone, member of Hsp70 protein family\")","ATP","+","WATER","-->","ADP","+","Pi","+","PROTON"]
["3.6.4.3-RXN","3.6.4.3",null,null,"ATP","+","WATER","<=>","Pi","+","ADP","+","PROTON"]
["3.6.4.8-RXN","3.6.4.8",null,null,"ATP","+","WATER","<=>","Pi","+","ADP","+","PROTON"]
["3.6.4.9-RXN","3.6.4.9",null,null,"ATP","+","WATER","<=>","Pi","+","ADP","+","PROTON"]
["3.6.5.3-RXN","3.6.5.3",null,null,"GTP","+","WATER","-->","GDP","+","Pi","+","PROTON"]
["RXN-12718","3.7.1.-","(\"hsaD\" \"tesD\" \"hsaD\")","(\"4,5-9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase\" \"4,5-9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase\" \"4,5-9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase\")","(1<i>E</i>,2<i>Z</i>)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1","(10),2-dien-4-oate","+","WATER","-->","3-[(3a<i>S</i>,4<i>S</i>,7a<i>S</i>)-7a-methyl-1,5-dioxo-octahydro-1<i>H</i>-inden-4-yl]propanoate","+","(2<i>Z</i>,4<i>Z</i>)-2-hydroxyhexa-2,4-dienoate","+","PROTON"]
["R605-RXN","3.7.1.-",null,null,"CPD-924","+","WATER","-->","(2Z,4E)-5-hydroxyhexa-2,4-dienedioate","+","CATECHOL","+","PROTON"]
["OXALOACETASE-RXN","3.7.1.1","(\"OAHA\")","(\"oxaloacetate acetylhydrolase\")","OXALACETIC_ACID","+","WATER","-->","OXALATE","+","ACET","+","PROTON"]
["RXN-12070","3.7.1.14","(\"mhpC\")","(\"2-hydroxy-6-oxononatrienedioate hydrolase\")","2-hydroxy-6-oxonona-2,4,7-triene-1,9-dioate","+","WATER","-->","(2E)-2-hydroxypenta-2,4-dienoate","+","FUM","+","PROTON"]
["3-HYDROXY-KYNURENINASE-RXN","3.7.1.3","(\"BNA5\" \"Kynu\")","(\"kynureninase\" \"kynureninase\")","3-HYDROXY-L-KYNURENINE","+","WATER","-->","3-HYDROXY-ANTHRANILATE","+","L-ALPHA-ALANINE","+","PROTON"]
["BETA-DIKETONE-HYDROLASE-RXN","3.7.1.7",null,null,"NONANE-46-DIONE","+","WATER","<=>","n-butanoate","+","PENTAN-2-ONE","+","PROTON"]
["3.7.1.8-RXN","3.7.1.8","(\"bphD\")","(\"2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase\")","CPD-613","+","WATER","-->","2-oxopent-4-enoate","+","BENZOATE","+","PROTON"]
["RXN-6264","3.8.1.10",null,null,"an (<i>R</i>)-2-haloacid","+","WATER","<=>","an (<i>S</i>)-2-hydroxyacid","+","a halide"]
["DHLBXANAU-RXN","3.8.1.2","(\"dhlB\")","(\"haloacid dehalogenase\")","CHLOROACETIC-ACID","+","WATER","<->","GLYCOLLATE","+","CL-","+","PROTON"]
["LINB2-RXN","3.8.1.5","(\"linB\")","(\"haloalkane dehalogenase\")","245-DNOL","+","WATER","-->","25-DDOL","+","CL-","+","PROTON"]
["LINB1-RXN","3.8.1.5","(\"linB\")","(\"haloalkane dehalogenase\")","CPD-15","+","WATER","<->","245-DNOL","+","CL-","+","PROTON"]
["RXN0-4121","3.9.1.-","(\"hinT\")","(\"purine nucleoside phosphoramidase\")","GMP-LYSINE-PHOSPHORAMIDATE","+","WATER","-->","GMP","+","CPD0-1442"]
["RXN-7770","4.1.1.-","(\"AXS1\")","(\"UDP-D-xylose synthase / UDP-D-apiose synthase\" \"UDP-D-apiose synthase / UDP-D-xylose synthase\")","UDP-GLUCURONATE","+","PROTON","-->","UDP-APIOSE","+","CARBON-DIOXIDE"]
["RXN-11669","4.1.1.-","(\"MKS1\")","(\"3-ketoacid decarboxylase\")","3-ketoacid","+","PROTON","-->","CPD-7901","+","CARBON-DIOXIDE"]
["RXN-801","4.1.1.-","(\"pad1\" \"fdc1\" \"pad1\")","(\"phenolic acid decarboxylase\" \"ferulic acid decarboxylase\" \"phenylacrylate decarboxylase\")","FERULIC-ACID","+","PROTON","<->","CPD-1072","+","CARBON-DIOXIDE"]
["RXN-11718","4.1.1.-","(\"salQ\")","(\"5-chloro-4-hydroxy-2-oxopentanoate decarboxylase (acylating)\")","5-chloro-4-hydroxy-2-oxopentanoate","+","an oxidized ferredoxin","+","CO-A","-->","4-chloro-3-hydroxybutyryl-CoA","+","CARBON-DIOXIDE","+","a reduced ferredoxin"]
["RXN-9284","4.1.1.-",null,null,"3-methoxy-4-hydroxy-5-<i>all-trans</i>-nonaprenylbenzoate","+","PROTON","-->","2-methoxy-6-(<i>all-trans</i>-nonaprenyl)phenol","+","CARBON-DIOXIDE"]
["RXN-9238","4.1.1.-",null,null,"NONAPRENYL-4-HYDROXYBENZOATE","+","PROTON","-->","CPD-9863","+","CARBON-DIOXIDE"]
["PYRUVATE-DECARBOXYLASE-RXN","4.1.1.1","(\"PDC1\" \"PDC5\" \"PDC6\" \"pdc\")","(\"pyruvate decarboxylase\" \"pyruvate decarboxylase\" \"pyruvate decarboxylase\" \"pyruvate decarboxylase\")","a 2-oxo carboxylate","+","PROTON","<=>","CARBON-DIOXIDE","+","an aldehyde"]
["ASPARTATE-4-DECARBOXYLASE-RXN","4.1.1.12",null,null,"L-ASPARTATE","+","PROTON","<=>","CARBON-DIOXIDE","+","L-ALPHA-ALANINE"]
["LYSDECARBOX-RXN","4.1.1.18","(\"ldc\" \"desA\" \"desA\" \"bibA\" \"ldcC\" \"cadA\")","(\"lysine decarboxylase\" \"lysine decarboxylase 2\" \"lysine decarboxylase\" \"lysine decarboxylase\" \"lysine decarboxylase\" \"L-lysine decarboxylase\" \"lysine decarboxylase\" \"lysine decarboxylase\")","LYS","+","PROTON","-->","CARBON-DIOXIDE","+","CADAVERINE"]
["HISTIDINE-DECARBOXYLASE-RXN","4.1.1.22","(\"Hdc\" \"hdc\" \"hdcA\")","(\"pyruvoyl-dependent histidine decarboxylase\" \"pyridoxal 5'-phosphate-dependent histidine decarboxylase\" \"L-histidine decarboxylase\")","HIS","+","PROTON","-->","CARBON-DIOXIDE","+","HISTAMINE"]
["OROTPDECARB-RXN","4.1.1.23","(\"AT3G54470\" \"pyrF\")","(\"orotidine-5'-phosphate decarboxylase\" \"UMP synthase\")","OROTIDINE-5-PHOSPHATE","+","PROTON","-->","CARBON-DIOXIDE","+","UMP"]
["RXN66-221","4.1.1.28","(\"DDC\" \"TYDC1\" \"TYDC2\")","(\"tyrosine decarboxylase / dopa decarboxylase\" \"dopa decarboxylase / tyrosine decarboxylase\" \"aromatic L-amino acid decarboxylase\")","L-DIHYDROXY-PHENYLALANINE","+","PROTON","-->","DOPAMINE","+","CARBON-DIOXIDE"]
["OXALODECARB-RXN","4.1.1.3","(\"ligK\" \"proA\" \"eda\")","(\"multifunctional 2-keto-3-deoxygluconate 6-phosphate aldolase and 2-keto-4-hydroxyglutarate aldolase and oxaloacetate decarboxylase\" \"HMG aldolase\" \"oxaloacetate &beta;-decarboxylase / 4-oxalocitramalate aldolase\")","OXALACETIC_ACID","+","PROTON","-->","PYRUVATE","+","CARBON-DIOXIDE"]
["DEHYDRO-L-GULONATE-DECARBOXYLASE-RXN","4.1.1.34",null,"(\"&beta;-keto-L-gulonic acid decarboxylase\")","3-KETO-L-GULONATE","+","PROTON","-->","L-XYLULOSE","+","CARBON-DIOXIDE"]
["UDP-GLUCURONATE-DECARBOXYLASE-RXN","4.1.1.35","(\"UDPGlcADCX1\" \"UXS1\" \"UXS2\" \"UXS3\" \"AXS1\")","(\"UDP-D-xylose synthase / UDP-D-apiose synthase\" \"UDP-D-apiose synthase / UDP-D-xylose synthase\" \"UDP-glucuronate decarboxylase\" \"UDP-glucuronate decarboxylase\" \"UDP-glucuronate decarboxylase\" \"UDP-glucuronate decarboxylase\")","UDP-GLUCURONATE","+","PROTON","-->","UDP-&alpha;-D-xylose","+","CARBON-DIOXIDE"]
["RIBULOSE-BISPHOSPHATE-CARBOXYLASE-RXN","4.1.1.39","(\"cbbS\" \"cbbL\" \"rbcL\" \"cbbM\" \"rbcS1B\" \"ATCG00490\" \"rbcS1A\" \"rbcS3B\" \"rbcS2B\")","(\"ribulose bisphosphate carboxylase/oxygenase\" \"ribulose bisphosphate carboxylase/oxygenase\" \"ribulose bisphosphate carboxylase/oxygenase\" \"ribulose bisphosphate carboxylase/oxygenase\" \"ribulose bisphosphate carboxylase\" \"ribulose bisphosphate carboxylase\" \"ribulose bisphosphate carboxylase\")","D-RIBULOSE-15-P2","+","CARBON-DIOXIDE","+","WATER","<->",2,"G3P","+",2,"PROTON"]
["CARNITINE-DECARBOXYLASE-RXN","4.1.1.42",null,null,"CARNITINE","+","PROTON","<=>","CARBON-DIOXIDE","+","CPD-639"]
["GLYOCARBOLIG-RXN","4.1.1.47","(\"gcl\")","(\"glyoxylate carboligase\")",2,"GLYOX","+","PROTON","-->","CARBON-DIOXIDE","+","TARTRONATE-S-ALD"]
["IGPSYN-RXN","4.1.1.48","(\"trpC\" \"trpC\" \"trpC\" \"trpC\")","(\"indole-3-glycerol phosphate synthase / phosphoribosylanthranilate isomerase\" \"indole-3-glycerol phosphate synthase\" \"indole-3-glycerol phosphate synthase\" \"indole-3-glycerol phosphate synthase\")","CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P","+","PROTON","-->","(1<i>S</i>,2<i>R</i>)-1-C-(indol-3-yl)glycerol 3-phosphate","+","CARBON-DIOXIDE","+","WATER"]
["6-METHYLSALICYLATE-DECARBOXYLASE-RXN","4.1.1.52",null,null,"CPD-637","+","PROTON","<=>","CARBON-DIOXIDE","+","3-methylphenol"]
["45-DIHYDROXYPHTHALATE-DECARBOXYLASE-RXN","4.1.1.55",null,null,"CPD-636","+","PROTON","<=>","CARBON-DIOXIDE","+","3-4-DIHYDROXYBENZOATE"]
["STIPITATONATE-DECARBOXYLASE-RXN","4.1.1.60",null,null,"CPD-45","<=>","STIPIT-CPD","+","CARBON-DIOXIDE"]
["4-HYDROXYBENZOATE-DECARBOXYLASE-RXN","4.1.1.61",null,null,"4-hydroxybenzoate","+","PROTON","<=>","CARBON-DIOXIDE","+","PHENOL"]
["URACIL-5-CARBOXYLATE-DECARBOXYLASE-RXN","4.1.1.66",null,null,"CPD-629","+","PROTON","<=>","CARBON-DIOXIDE","+","URACIL"]
["HYDROXYBENZOYLFORMATE-DECARBOXYLASE-RXN","4.1.1.7","(\"mdlC\")","(\"benzoylformate decarboxylase\" \"benzoylformate decarboxylase\")","CPD-142","+","PROTON","-->","4-HYDROXYBENZALDEHYDE","+","CARBON-DIOXIDE"]
["TARTRATE-DECARBOXYLASE-RXN","4.1.1.73",null,null,"TARTRATE","+","PROTON","<=>","D-glycerate","+","CARBON-DIOXIDE"]
["4.1.1.74-RXN","4.1.1.74","(\"ipdC\" \"ipdC\" \"PDC1\" \"PDC5\" \"PDC6\" \"ARO10\")","(\"2-oxo acid decarboxylase\" \"pyruvate decarboxylase\" \"pyruvate decarboxylase\" \"pyruvate decarboxylase\" \"indole-3-acetaldehyde oxidase / indolepyruvate decarboxylase\" \"indolepyruvate decarboxylase\" \"indolepyruvate decarboxylase\")","INDOLE_PYRUVATE","+","PROTON","-->","CARBON-DIOXIDE","+","INDOLE_ACETALDEHYDE"]
["R231-RXN","4.1.1.79","(\"comD\" \"comE\" \"comE\" \"comD\" \"comDE\")","(\"sulfopyruvate decarboxylase\" \"sulfopyruvate decarboxylase\" \"sulfopyruvate decarboxylase\")","CPD-380","+","PROTON","-->","SULFOACETALDEHYDE","+","CARBON-DIOXIDE"]
["4.1.1.82-RXN","4.1.1.82","(\"fom2\" \"ppd\" \"dhpF\")","(\"phosphonopyruvate decarboxylase\" \"phosphonopyruvate decarboxylase\" \"phosphonopyruvate decarboxylase\" \"phosphonopyruvate decarboxylase\")","CPD-235","+","PROTON","-->","CPD-551","+","CARBON-DIOXIDE"]
["RXN-9730","4.1.1.87","(\"mdcD\" \"mdcE\")","(\"malonate decarboxylase\")","a malonate decarboxylase (malonyl form)","+","PROTON","-->","a malonate decarboxylase (acetyl form)","+","CARBON-DIOXIDE"]
["RXN-9774","4.1.1.88","(\"mdcH\" \"mdcA\" \"mdcE\" \"mdcD\" \"mdcC\")","(\"biotin-independent malonate decarboxylase\")","MALONATE","+","PROTON","<=>","ACET","+","CARBON-DIOXIDE"]
["RXN-12341","4.1.1.92",null,"(\"indole-3-carboxylate decarboxylase\")","indole-3-carboxylate","+","PROTON","<->","INDOLE","+","CARBON-DIOXIDE"]
["4-HYDROXY-2-KETOPIMELATE-LYSIS-RXN","4.1.2.-","(\"hpaI\")","(\"4-hydroxy-2-ketopimelate aldolase\")","CPD-804","-->","SUCC-S-ALD","+","PYRUVATE"]
["MANDELONITRILE-LYASE-RXN","4.1.2.10","(\"MDL1\")","(\"mandelonitrile lyase\")","(<i>R</i>)-mandelonitrile","-->","HCN","+","BENZALDEHYDE"]
["HYDROXYMANDELONITRILE-LYASE-RXN","4.1.2.11","(\"HNL\")","(\"hydroxynitrile lyase\")","CPD-648","-->","4-HYDROXYBENZALDEHYDE","+","HCN"]
["FUCPALDOL-RXN","4.1.2.17","(\"MJ1418\" \"fucA\")","(\"L-fuculose-phosphate aldolase\" \"fuculose-1-phosphate aldolase\")","FUCULOSE-1P","<->","LACTALD","+","DIHYDROXY-ACETONE-PHOSPHATE"]
["4.1.2.20-RXN","4.1.2.20",null,null,"2-KETO-3-DEOXY-D-GLUCARATE","<=>","PYRUVATE","+","TARTRONATE-S-ALD"]
["4.1.2.23-RXN","4.1.2.23",null,null,"KDO","<=>","D-arabinose","+","PYRUVATE"]
["RXN-10857","4.1.2.25","(\"At3g11750\")","(\"7,8-dihydroneopterin aldolase [multifunctional]\")","CPD-11770","<=>","GLYCOLALDEHYDE","+","AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE"]
["4.1.2.29-RXN","4.1.2.29",null,"(\"5-dehydro-2-deoxyphosphogluconate aldolase\")","CPD-645","-->","MALONATE-S-ALD","+","DIHYDROXY-ACETONE-PHOSPHATE"]
["4.1.2.34-RXN","4.1.2.34",null,null,"CPD-241","+","WATER","<=>","CPD-1131","+","PYRUVATE"]
["TAGAALDOL-RXN","4.1.2.40","(\"lacD\" \"gatY\" \"gatZ\" \"kbaY\" \"kbaZ\")","(\"tagatose-1,6-bisphosphate aldolase 1\" \"tagatose-1,6-bisphosphate aldolase 2\" \"D-tagatose-1,6-diphosphate aldolase\")","TAGATOSE-1-6-DIPHOSPHATE","<->","DIHYDROXY-ACETONE-PHOSPHATE","+","GAP"]
["4.1.2.41-RXN","4.1.2.41","(\"HCHL\" \"ferB2\" \"ferB\")","(\"feruloyl-CoA hydratase/lyase\" \"feruloyl-CoA hydratase/lyase\" \"hydroxycinnamoyl-CoA hydratase lyase\")","CPD-11881","-->","ACETYL-COA","+","VANILLIN"]
["RXN-8615","4.1.2.45","(\"nahE\")","(\"<i>trans-o</i>-hydroxybenzylidenepyruvate hydratase-aldolase\")","CPDN-385","+","WATER","-->","SALICYLALDEHYDE","+","PYRUVATE"]
["LTAA-RXN","4.1.2.49","(\"ltaA\" \"GLY1\" \"ltaE\")","(\"low-specificity L-threonine aldolase\" \"low-specificity L-threonine aldolase\" \"L-<i>allo</i>-threonine aldolase\")","L-ALLO-THREONINE","<->","GLY","+","ACETALD"]
["PHOSPHOKETOLASE-RXN","4.1.2.9","(\"LEUM_1961\" \"xfp\" \"xfp\")","(\"xylulose-5-phosphate phosphoketolase / fructose-6-phosphate phosphoketolase\" \"D-xylulose 5-phosphate phosphoketolase / D-fructose 6-phosphate phosphoketolase\" \"phosphoketolase\")","Pi","+","XYLULOSE-5-PHOSPHATE","-->","GAP","+","ACETYL-P","+","WATER"]
["R215-RXN","4.1.3.-","(\"aksA\")","(\"(<i>R</i>)-homocitrate synthase\")","CPD-301","+","CO-A","+","PROTON","<--","CPD-291","+","ACETYL-COA","+","WATER"]
["RXN-11769","4.1.3.14",null,"(\"L-<i>erythro</i>-3-hydroxyaspartate aldolase\")","(3<i>R</i>)-3-hydroxy-L-aspartate","<--","GLY","+","GLYOX"]
["CITRAMALATE-LYASE-RXN","4.1.3.22",null,"(\"citramalate lyase, active form\")","S-CITRAMALATE","<->","PYRUVATE","+","ACET"]
["ACNEULY-RXN","4.1.3.3","(\"SSA_0078\" \"nanA\")","(\"N-acetylneuraminate lyase\" \"<i>N</i>-acetylneuraminate lyase\")","N-ACETYLNEURAMINATE","<->","<i>N</i>-acetyl-&beta;-D-mannosamine","+","PYRUVATE"]
["METHYLISOCITRATE-LYASE-RXN","4.1.3.30","(\"prpB\" \"prpB\" \"prpB\")","(\"2-methylisocitrate lyase\" \"2-methylcitrate lyase\" \"2-methylisocitrate lyase\")","CPD-618","<->","SUC","+","PYRUVATE"]
["NAPHTHOATE-SYN-RXN","4.1.3.36","(\"menB\" \"menB\" \"menB\" \"menB\")","(\"1,4-dihydroxy-2-naphthoyl-CoA synthase\" \"naphthoyl-CoA synthase\" \"naphthoyl-CoA synthase\" \"naphthoyl-CoA synthase\")","4-(2'-carboxyphenyl)-4-oxobutyryl-CoA","+","PROTON","-->","CPD-9925","+","WATER"]
["RXN-11768","4.1.3.41","(\"dhaa\")","(\"D 3-hydroxyaspartate aldolase\")","(3<i>R</i>)-3-hydroxy-D-aspartate","<=>","GLY","+","GLYOX"]
["TRYPTOPHAN-RXN","4.1.99.1","(\"tnaA\" \"tna1\" \"tnaA\")","(\"L-cysteine desulfhydrase / tryptophanase\" \"tryptophanase\" \"tryptophanase\" \"tryptophanase\")","TRP","+","WATER","<->","AMMONIA","+","INDOLE","+","PYRUVATE","+","PROTON"]
["DIOHBUTANONEPSYN-RXN","4.1.99.12","(\"ribB\" \"RIB3\" \"RIBBA\" \"ribB\")","(\"3,4-dihydroxy-2-butanone 4-phosphate synthase\" \"chloroplastic riboflavin biosynthesis protein ribBA\" \"3,4-dihydroxy-2-butanone 4-phosphate synthase\" \"3,4-dihydroxy-2-butanone 4-phosphate synthase\")","RIBULOSE-5P","-->","FORMATE","+","DIHYDROXY-BUTANONE-P","+","PROTON"]
["RXN-12237","4.1.99.16",null,null,"(1E,4S,5E,7R)-germacra-1(10),5-dien-11-ol","+","WATER","<=>","CPD-10158","+","ACETONE"]
["DEOXYRIBODIPYRIMIDINE-PHOTOLYASE-RXN","4.1.99.3","(\"phr\")","(\"deoxyribodipyrimidine photolyase (photoreactivation)\")","a DNA cyclobutadipyrimidine","<=>","a DNA pair of adjacent pyrimidines"]
["RXN-12567","4.2.1.-","(\"crt\")","(\"3-hydroxybutyryl-CoA dehydratase\" \"multifunctional protein MFP I\" \"multifunctional protein MFP II\" \"multifunctional protein MFP III\" \"MFP a\" \"enoyl-CoA hydratase\" \"enoyl-CoA hydratase [multifunctional]\" \"enoyl-CoA hydratase\" \"oxepin-CoA hydrolase/3-oxo-5,6-dehydrosuberyl-CoA semialdehyde dehydrogenase\" \"fatty acid oxidation complex, &alpha; component\" \"FadJ component of anaerobic fatty acid oxidation complex\")","(<i>S</i>)-3-hydroxyhexanoyl-CoA","-->","<i>trans</i>-hex-2-enoyl-CoA","+","WATER"]
["RXN-12566","4.2.1.-","(\"crt\")","(\"3-hydroxybutyryl-CoA dehydratase\" \"multifunctional protein MFP I\" \"multifunctional protein MFP II\" \"multifunctional protein MFP III\" \"MFP a\" \"enoyl-CoA hydratase\" \"enoyl-CoA hydratase [multifunctional]\" \"enoyl-CoA hydratase\" \"oxepin-CoA hydrolase/3-oxo-5,6-dehydrosuberyl-CoA semialdehyde dehydrogenase\" \"fatty acid oxidation complex, &alpha; component\" \"FadJ component of anaerobic fatty acid oxidation complex\")","S-3-HYDROXYBUTANOYL-COA","-->","CROTONYL-COA","+","WATER"]
["HYDROXYHEPTA-DIENEDIOATE-HYDROXY-RXN","4.2.1.-","(\"hpcG\")","(\"2-hydroxyhepta-2,4-dienedioate hydratase\")","CPD-787","+","WATER","-->","CPD-804"]
["RXN-11717","4.2.1.-","(\"salH\")","(\"dihydroxy-acid dehydratase\")","5-chloro-5-deoxy-D-ribonate","-->","5-chloro-4-hydroxy-2-oxopentanoate","+","WATER"]
["RXN-9553","4.2.1.-",null,"(\"3-hydroxyacyl-[acp] dehydrase\" \"3-hydroxy-acyl-[acyl-carrier-protein] dehydratase\" \"3-hydroxydecanoyl-[acp] dehydrase\")","a (R)-3-hydroxypetroselinoyl-[acp]","-->","a petrosel-2-enoyl-[acp]","+","WATER"]
["RXN-12708","4.2.1.-",null,null,"22-hydroxy-3-oxochol-4-en-24-oyl-CoA","<--","3-oxochol-4,22-dien-24-oyl-CoA","+","WATER"]
["RXN-12749","4.2.1.-",null,null,"3-[(3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>S</i>)-5-hydroxy-7a-methyl-1-oxo-octahydro-1<i>H</i>-inden-4-yl]-3-hydroxypropanoyl-CoA","<--","(2<i>E</i>)-3-[(3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>S</i>)-5-hydroxy-7a-methyl-1-oxo-octahydro-1<i>H</i>-inden-4-yl]prop-2-enoyl-CoA","+","WATER"]
["CARBODEHYDRAT-RXN","4.2.1.1","(\"yadF\")","(\"carbonic anhydrase 2\")","H2CO3","<=>","CARBON-DIOXIDE","+","WATER"]
["RXN-10921","4.2.1.101",null,null,"FERULOYL-COA","+","WATER","<=>","CPD-11881"]
["4.2.1.103-RXN","4.2.1.103","(\"inhA\")","(\"isocyanide hydratase\")","N-CYCLOHEXYLFORMAMIDE","+","PROTON","<=>","CYCLOHEXYL-ISOCYANIDE","+","WATER"]
["BA7DEHYDRA-RXN","4.2.1.106","(\"baiE\")","(\"bile acid 7&alpha;-dehydratase\")","3-OXO-DELTA4-CHOLYL-COA","-->","3-OXO-DELTA46-CHOLYL-COA","+","WATER"]
["R145-RXN","4.2.1.109","(\"mtnB\")","(\"methylthioribulose-1-phosphate dehydratase\")","CPD-1063","<--","CPD-8999","+","WATER"]
["R141-RXN","4.2.1.112","(\"ahy\")","(\"acetylene hydratase\")","ACETYLENE","+","WATER","-->","ACETALD"]
["R213-RXN","4.2.1.114","(\"aksD\" \"aksE\")","(\"methanogen homoaconitase\")","CPD-153","+","WATER","-->","CPD-285"]
["R217-RXN","4.2.1.114","(\"aksD\" \"aksE\")","(\"methanogen homoaconitase\")","CPD-319","+","WATER","-->","CPD-336"]
["RXN-8979","4.2.1.117","(\"acnD\")","(\"2-methylcitrate dehydratase\")","CPD-622","-->","CPD-9421","+","WATER"]
["RXN-8890","4.2.1.120","(\"abfD\" \"Msed_1220\")","(\"4-hydroxybutyryl-CoA dehydratase\" \"vinylacetyl-CoA-&Delta;-isomerase / 4-hydroxybutyryl-CoA dehydratase\" \"4-hydroxybutyryl-CoA dehydratase\")","4-HYDROXY-BUTYRYL-COA","<->","CPD-226","+","WATER"]
["RXN-8496","4.2.1.121","(\"StDES\")","(\"9-divinyl ether synthase\")","(9S,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate","-->","CPD-8679","+","WATER"]
["RXN0-4641","4.2.1.126","(\"murQ\")","(\"<i>N</i>-acetylmuramic acid 6-phosphate etherase\")","<i>N</i>-acetyl-&beta;-muramate 6-phosphate","+","WATER","<->","N-ACETYL-D-GLUCOSAMINE-6-P","+","D-LACTATE"]
["RXN-10665","4.2.1.131","(\"crtC\" \"crtC\")","(\"acyclic carotenoid 1,2-hydratase\" \"neurosporene dehydratase\")","1-hydroxyneurosporene","<--","<i>all-trans</i> neurosporene","+","WATER"]
["RXN-10704","4.2.1.17","(\"AIM1\")","(\"enoyl-CoA hydratase [multifunctional]\")","CPD-11523","<--","CPD-11522","+","WATER"]
["TIGLYLCOA-HYDROXY-RXN","4.2.1.17","(\"ECHS1\" \"ech\")","(\"enoyl-CoA hydratase\" \"short chain enoyl-CoA hydratase\")","2-METHYL-3-HYDROXY-BUTYRYL-COA","<->","(<i>E</i>)-2-methylcrotonoyl-CoA","+","WATER"]
["RXN-7838","4.2.1.17","(\"MFP-a\")","(\"MFP a\" \"multifunctional protein MFP III\" \"multifunctional protein MFP II\" \"multifunctional protein MFP I\")","a (3<i>R</i>)-3-hydroxyacyl-CoA","<--","a <i>cis</i>-2-enoyl-CoA","+","WATER"]
["FUMHYDR-RXN","4.2.1.2","(\"HP1325\" \"fumC\" \"FH\" \"FUM2\" \"fumA\" \"fumB\" \"fumC\")","(\"fumarase C\" \"fumarase B\" \"fumarase A\" \"fumarase\" \"fumarase\" \"fumarate hydratase\" \"fumarase\" \"fumarate hydratase\" \"fumarase\" \"fumarase (fumC)\")","MAL","<->","FUM","+","WATER"]
["MALONATE-SEMIALDEHYDE-DEHYDRATASE-RXN","4.2.1.27",null,null,"MALONATE-S-ALD","<=>","CPD-661","+","WATER"]
["PROPANEDIOL-DEHYDRATASE-RXN","4.2.1.28",null,null,"PROPANE-1-2-DIOL","<=>","CPD-665","+","WATER"]
["LTARTDEHYDRA-RXN","4.2.1.32","(\"ttdA\" \"ttdB\")","(\"L-tartrate dehydratase\")","TARTRATE","<->","OXALACETIC_ACID","+","WATER"]
["HOMOACONITATE-HYDRATASE-RXN","4.2.1.36","(\"LYS4\" \"lysT\" \"lysU\")","(\"homoaconitase\" \"homoaconitase\")","HOMO-I-CIT","<--","HOMO-CIS-ACONITATE","+","WATER"]
["GALACTARDEHYDRA-RXN","4.2.1.42","(\"garD\")","(\"galactarate dehydratase\" \"D-galactarate dehydratase\")","D-GALACTARATE","-->","5-KETO-4-DEOXY-D-GLUCARATE","+","WATER"]
["4.2.1.43-RXN","4.2.1.43","(\"araD\")","(\"L-2-keto-3-deoxyarabonate dehydratase\")","CPD-1134","-->","CPD-654","+","WATER"]
["UROCANATE-HYDRATASE-RXN","4.2.1.49","(\"hutU\" \"hutU\")","(\"urocanase\" \"urocanase\")","4-IMIDAZOLONE-5-PROPIONATE","+","PROTON","<--","UROCANATE","+","WATER"]
["PREPHENATEDEHYDRAT-RXN","4.2.1.51","(\"pheA\" \"pheA\")","(\"chorismate mutase / prephenate dehydratase\" \"prephenate dehydratase\")","PREPHENATE","+","PROTON","<->","keto-phenylpyruvate","+","CARBON-DIOXIDE","+","WATER"]
["RXN-9986","4.2.1.54",null,null,"lactoyl-CoA","<=>","ACRYLYL-COA","+","WATER"]
["3-HYDROXBUTYRYL-COA-DEHYDRATASE-RXN","4.2.1.55",null,"(\"2-enoyl-CoA hydratase II\")","CPD-650","-->","CROTONYL-COA","+","WATER"]
["RXN-10656","4.2.1.59","(\"fabZ\")","(\"3-hydroxy-acyl-[acyl-carrier-protein] dehydratase\")","a 3-hydroxy <i>cis</i> &Delta;<sup>7</sup>-tetradecenoyl-[acp]","-->","a <i>trans</i>-&Delta;<sup>3</sup>-<i>cis</i>-&Delta;<sup>7</sup>-tetradecenoyl-[acp]","+","WATER"]
["RXN-9533","4.2.1.59","(\"FASN\" \"fas\")","(\"enoyl-[acp] reductase\" \"fatty acid synthase\" \"3-hydroxyacyl-[acp] dehydrase\" \"3-hydroxy-acyl-[acyl-carrier-protein] dehydratase\" \"3-hydroxydecanoyl-[acp] dehydrase\")","a (<i>R</i>)-3-hydroxydodecanoyl-[acp]","-->","a <i>trans</i> dodec-2-enoyl-[acp]","+","WATER"]
["RXN-9545","4.2.1.59",null,"(\"3-hydroxyacyl-CoA dehydrase\")","CPD-10261","-->","CPD-10262","+","WATER"]
["GALACTONDEHYDRAT-RXN","4.2.1.6","(\"dgoD\")","(\"D-galactonate dehydratase\" \"D-galactonate dehydratase\")","D-GALACTONATE","-->","2-DEHYDRO-3-DEOXY-D-GALACTONATE","+","WATER"]
["CYANIDE-HYDRATASE-RXN","4.2.1.66",null,null,"FORMAMIDE","<=>","HCN","+","WATER"]
["CYANAMIDE-HYDRATASE-RXN","4.2.1.69",null,null,"UREA","<=>","CPD-657","+","WATER"]
["UROGENIIISYN-RXN","4.2.1.75","(\"AT2G26540\" \"hemD\")","(\"uroporphyrinogen III synthase\" \"uroporphyrinogen III synthase\" \"uroporphyrinogen III cosynthetase\" \"uroporphyrinogen III synthase\")","HYDROXYMETHYLBILANE","<->","UROPORPHYRINOGEN-III","+","WATER"]
["UDP-GLUCOSE-46-DEHYDRATASE-RXN","4.2.1.76","(\"RHM1\")","(\"UDP-glucose 4,6-dehydratase\")","UDP-GLUCOSE","-->","CPD-663","+","WATER"]
["2-OXOPENT-4-ENOATE-HYDRATASE-RXN","4.2.1.80","(\"xylJ\" \"cmtF\" \"todG\" \"cnbE\" \"mhpD\")","(\"2-hydroxypentadienoate hydratase\" \"2-oxopent-4-enoate hydratase\" \"2-oxopent-4-enoate hydratase\" \"2-oxopent-4-enoate hydratase\" \"2-oxopent-4-enoate hydratase\" \"2-oxopent-4-enoate hydratase\")","2-oxopent-4-enoate","+","WATER","<->","4-hydroxy-2-oxopentanoate"]
["RXN-7567","4.2.1.84","(\"NIT1\" \"NIT2\" \"NIT3\")","(\"indole-3-acetonitrile nitrile hydratase / indole-3-acetonitrile nitrilase\" \"indole-3-acetonitrile nitrile hydratase / indole-3-acetonitrile nitrilase\" \"indole-3-acetonitrile nitrile hydratase / indole-3-acetonitrile nitrilase\" \"nitrile hydratase\")","INDOLEYL-CPD","+","WATER","-->","CPD-237"]
["SYNEPHRINE-DEHYDRATASE-RXN","4.2.1.88",null,null,"(<i>R</i>)-synephrine","<=>","HYDRPHENYLAC-CPD","+","METHYLAMINE"]
["CARNDEHYDRA-RXN","4.2.1.89",null,null,"CARNITINE","<=>","CROTONO-BETAINE","+","WATER"]
["HYDROPEROXIDE-DEHYDRATASE-RXN","4.2.1.92",null,null,"CPD-59","+",2,"PROTON","<=>","EPOXYOCTA-CPD","+","WATER"]
["KIEVITONE-HYDRATASE-RXN","4.2.1.95",null,null,"CPD-34","<=>","KIEVITONE-CPD","+","WATER","+","PROTON"]
["RXN-11459","4.2.2.-","(\"ogl\")","(\"oligogalacturonate lyase\")","CPD-12435","<=>","D-GALACTURONATE","+","CPD-37"]
["RXN-11460","4.2.2.-","(\"pelW\")","(\"exopolygalacturonate lyase W\")","CPD-10309","<=>","D-GALACTURONATE","+","CPD-11241"]
["4.2.2.12-RXN","4.2.2.12",null,null,"xanthan","<=>","oligosaccharide with 4-deoxy-&alpha;-L-threo-hex-4-enuronosyl end","+","pyruvylate mannose"]
["4.2.2.17-RXN","4.2.2.17",null,null,"[(2->1)-&beta;-D-fructosyl]<sub>(n)</sub>","<=>","[(2->1)-&beta;-D-fructosyl]<sub>(n-1)</sub>","+","ALPHA-D-FRUCTOFURANOSE-BETA-D-FRUCTO"]
["RXN-11616","4.2.2.20","(\"ChABCI\")","(\"chondroitin ABC endo-lyase\")","chondroitin sulfate C","-->","4-DEOXY-BETA-D-GLUC-4-ENURONOSYL-SULFATE"]
["RXN-11617","4.2.2.20","(\"ChABCI\")","(\"chondroitin ABC endo-lyase\")","dermatan sulfate","-->","n ","4-deoxy-&beta;-D-gluc-4-enuronosyl-(1,3)-<i>N</i>-acetyl-D-galactosamine 4-sulfate"]
["RXN-12173","4.2.2.23","(\"yesW\" \"rhgB\")","(\"rhamnogalacturonan endolyase\" \"rhamnogalacturonan endolyase\")","a rhamnogalacturonan type I","+","WATER","-->","[rhamnogalacturonan I oligosaccharide]-&alpha;-L-rhamnose","+","4-deoxy-4,5-unsaturated D-galactopyranosyluronate-[rhamnogalacturonan I oligosaccharide]"]
["4.2.2.3-RXN","4.2.2.3","(\"Aly30\" \"Aly\")","(\"alginate lyase\" \"alginate lyase\")","polysaccharides containing &beta;-D-mannuronate residues","<=>","oligosaccharides with 4-deoxy-&alpha;-L-erythro-hex-4-enopyranuronosyl end","+","WATER"]
["4.2.2.9-RXN","4.2.2.9","(\"pelW\")","(\"exopolygalacturonate lyase W\")","a pectate","<=>","a pectate","+","CPD-11241"]
["RXN-8415","4.2.3.-","(\"AT5G23960\" \"f-&delta;sel1\" \"zss1\" \"OsTPS3\" \"CAHS\")","(\"caryophyllene synthase / &alpha;-humulene synthase\" \"(E)-beta-caryophyllene/beta-elemene synthase\" \"alpha-humulene synthase\" \"&delta;-selinene synthase\" \"&beta;-elemene synthase [multifunctional]\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","-->","CPD-8233","+","PPI"]
["RXN-8421","4.2.3.-","(\"AT5G44630\")","(\"&delta;-cuprenene synthase [multifunctional]\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8238","+","PPI"]
["RXN-8587","4.2.3.-","(\"f-&delta;sel1\" \"SES\")","(\"selinene synthase\" \"&delta;-selinene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","-->","CPD-8786","+","PPI"]
["RXN-8542","4.2.3.-","(\"f-&gamma;hum\" \"f-&delta;sel1\")","(\"&delta;-selinene synthase\" \"&gamma;-humulene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8731","+","PPI"]
["RXN-8554","4.2.3.-","(\"f-&gamma;hum\" \"f-&delta;sel1\")","(\"&delta;-selinene synthase\" \"&gamma;-humulene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8747","+","PPI"]
["RXN-8543","4.2.3.-","(\"f-&gamma;hum\")","(\"&gamma;-humulene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8732","+","PPI"]
["RXN-8548","4.2.3.-","(\"f-&gamma;hum\")","(\"&gamma;-humulene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8739","+","PPI"]
["RXN-12117","4.2.3.-","(\"TEAS\")","(\"5-<i>epi</i>-aristolochene synthase\")","(2<i>Z</i>,6<i>E</i>)-farnesyl diphosphate","<=>","(+)-2-<i>epi</i>-prezizaene","+","PPI"]
["RXN-8618","4.2.3.-","(\"TPS1\" \"GES\" \"GES\" \"PcTps-C\" \"PfTps-PL\")","(\"P-geraniol synthase\" \"C-geraniol synthase\" \"geraniol synthase\" \"geraniol synthase\" \"geraniol synthase [multifunctional]\")","GERANYL-PP","+","WATER","-->","GERANIOL","+","PPI"]
["RXN-8547","4.2.3.-","(\"TPS-Car\" \"f-&delta;sel1\")","(\"&delta;-selinene synthase\" \"3-carene synthase\")","GERANYL-PP","<=>","CPD-8736","+","PPI"]
["RXN-5105","4.2.3.-","(\"TPS-Cin\")","(\"1,8-cineole synthase\")","GERANYL-PP","<=>","CPD-4894","+","PPI"]
["RXN-8570","4.2.3.-","(\"TPS-Lin\")","(\"linalool synthase\")","GERANYL-PP","+","WATER","<=>","CPD-8997","+","PPI"]
["RXN-8558","4.2.3.-","(\"TPS-Lon\" \"f-&gamma;hum\")","(\"&gamma;-humulene synthase\" \"longifolene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8751","+","PPI"]
["RXN-8564","4.2.3.-","(\"TPS-Pin\")","(\"pinene synthase\")","GERANYL-PP","<=>","CPD-8755","+","PPI"]
["RXN-8586","4.2.3.-",null,null,"(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8777","+","PPI"]
["RXN-8597","4.2.3.-",null,null,"(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8796","+","PPI"]
["RXN-8599","4.2.3.-",null,null,"(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8798","+","PPI"]
["RXN-8610","4.2.3.-",null,null,"(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8807","+","PPI","+",4,"PROTON"]
["RXN-12836","4.2.3.-",null,null,"(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","bicyclogermacrene","+","PPI"]
["RXN-12834","4.2.3.-",null,null,"CPD-8719","<=>","<i>syn</i>-labda-8(17),12<i>E</i>,14-triene","+","PPI"]
["RXN-12593","4.2.3.-",null,null,"ENT-COPALYL-DIPHOSPHATE","-->","PPI","+","<i>ent</i>-isokaurene"]
["4.2.3.10-RXN","4.2.3.10","(\"FES\")","(\"(-)-endo-fenchol cyclase\" \"fenchol synthase\" \"(-)-endo-fenchol cyclase\")","GERANYL-PP","+","WATER","-->","(-)-<i>endo</i>-fenchol","+","PPI"]
["RXN-5107","4.2.3.14","(\"TPS-Cin\" \"g-&beta;phe\" \"g-teo\" \"g-pin2\" \"TPS-Lim\" \"TPS-Pin\" \"g-pin1\" \"g-lim1\")","(\"(4<i>S</i>)-limonene synthase\" \"pinene synthase\" \"pinene synthase\" \"(4<i>S</i>)-limonene synthase\" \"(4<i>S</i>)-limonene synthase\" \"terpinolene synthase\" \"&beta;-phellandrene synthase\" \"1,8-cineole synthase\")","GERANYL-PP","-->","CPD-4891","+","PPI"]
["RXN-5110","4.2.3.15","(\"TPS-Cin\" \"TPS10\" \"f-&delta;sel1\" \"f-&gamma;hum\" \"TPS-Lim\" \"TPS-Lin\" \"TPS-Myr\" \"TPS-Pin\" \"TPS-Car\" \"g-myr\" \"MTS2\")","(\"ß-phellandrene/ß-myrcene/sabinene synthase\" \"myrcene synthase\" \"3-carene synthase\" \"pinene synthase\" \"myrcene synthase\" \"linalool synthase\" \"(4<i>S</i>)-limonene synthase\" \"&gamma;-humulene synthase\" \"&delta;-selinene synthase\" \"myrcene synthase\" \"1,8-cineole synthase\")","GERANYL-PP","-->","CPD-4888","+","PPI"]
["4.2.3.18-RXN","4.2.3.18","(\"TPS-LAS\" \"TPS-LAS\" \"gg-agi\")","(\"abietadiene synthase\" \"levopimaradiene/abietadiene synthase\" \"levopimaradiene/abietadiene synthase\")","CPD-4750","-->","PPI","+","abieta-7,13-diene"]
["RXN-8648","4.2.3.22","(\"cyc2\")","(\"geosmin synthase / octalin synthase / germacradienol synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","+","WATER","-->","(1E,4S,5E,7R)-germacra-1(10),5-dien-11-ol","+","PPI"]
["4.2.3.27-RXN","4.2.3.27","(\"IspS\")","(\"isoprene synthase\")","CPD-4211","-->","CPD-9436","+","PPI"]
["RXN-9299","4.2.3.31","(\"ORF3\")","(\"<i>ent</i>-pimara-9(11),15-diene synthase\")","ENT-COPALYL-DIPHOSPHATE","<=>","CPD-9919","+","PPI"]
["4.2.3.32-RXN","4.2.3.32",null,null,"ENT-COPALYL-DIPHOSPHATE","<=>","CPD-9921","+","PPI"]
["RXN-9349","4.2.3.37","(\"SCO5222\")","(\"epi-isozizaene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","-->","CPD-9959","+","PPI"]
["RXN-10630","4.2.3.41",null,"(\"elisabethatriene synthase\")","GERANYLGERANYL-PP","<=>","CPD-11424","+","PPI"]
["RXN-10632","4.2.3.43","(\"PaDC4:GGS\")","(\"fusicocca-2,10(14)-diene synthase\")","GERANYLGERANYL-PP","-->","CPD-11427","+","PPI"]
["RXN-8574","4.2.3.46","(\"TPS-Far\" \"eafar\" \"AFS1\" \"afs\" \"TPS02\" \"TPS03\")","(\"<i>(E,E)</i>-&alpha;-farnesene synthase / (<i>E</i>)-&beta;-ocimene synthase\" \"<i>(E,E)</i>-&alpha;-farnesene synthase / <i>(E)</i>-&beta;-ocimene synthase\" \"(E,E)-&alpha;-farnesene synthase\" \"(E,E)-&alpha;-farnesene synthase\" \"&alpha;-farnesene synthase\" \"(<i>E</i>,<i>E</i>)-&alpha;-farnesene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","-->","CPD-8764","+","PPI"]
["RXN-10567","4.2.3.50","(\"SBS\")","(\"santalene and bergamontene synthase\")","(2Z,6Z)-farnesyl diphosphate","-->","(+)-&alpha;-santalene","+","PPI"]
["RXN-8429","4.2.3.55","(\"AT5G44630\" \"f-&gamma;hum\" \"f-&delta;sel1\" \"TPS10\" \"TPS6\" \"SSy\" \"SSy\")","(\"santalene synthase\" \"santalene synthase\" \"(<i>S</i>)-&beta;-macrocarpene synthase\" \"sesquiterpene synthase\" \"&delta;-selinene synthase\" \"&gamma;-humulene synthase\" \"&delta;-cuprenene synthase [multifunctional]\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","-->","(<i>S</i>)-&beta;-bisabolene","+","PPI"]
["TRICHODIENE-SYNTHASE-RXN","4.2.3.6","(\"TRI5\")","(\"trichodiene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","TRICHODIENE-CPD","+","PPI"]
["RXN-8561","4.2.3.60","(\"f-&delta;sel1\" \"germacrene C synthase\")","(\"germacrene C synthase\" \"&delta;-selinene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","-->","CPD-8745","+","PPI"]
["RXN-8425","4.2.3.65","(\"AT5G44630\" \"TPS10\")","(\"sesquiterpene synthase\" \"&delta;-cuprenene synthase [multifunctional]\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8242","+","PPI"]
["RXN-8417","4.2.3.69","(\"AT5G44630\")","(\"&delta;-cuprenene synthase [multifunctional]\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8235","+","PPI"]
["RXN-10600","4.2.3.70","(\"PatTps177\")","(\"patchoulol synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","+","WATER","-->","PPI","+","(-)-patchoulol"]
["RXN-8608","4.2.3.73","(\"Val\" \"Tps1\" \"Valcs\")","(\"(+)-valencene synthase\" \"valencene synthase\" \"(+)-valencene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","-->","(+)-valencene","+","PPI"]
["RXN-8424","4.2.3.78","(\"AT5G44630\")","(\"&delta;-cuprenene synthase [multifunctional]\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8241","+","PPI"]
["RXN-12493","4.2.3.82","(\"SSy\" \"SSy\" \"SSy\")","(\"santalene synthase\" \"santalene synthase\" \"santalene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","-->","(+)-&alpha;-santalene","+","PPI"]
["RXN-8556","4.2.3.87","(\"f-&delta;sel1\")","(\"&delta;-selinene synthase\")","(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8749","+","PPI"]
["RXN-12823","4.2.3.88",null,null,"(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","viridiflorene","+","PPI"]
["RXN-8588","4.2.3.92",null,null,"(2<i>E</i>,6<i>E</i>)-farnesyl diphosphate","<=>","CPD-8787","+","PPI"]
["RXN-9310","4.2.99.20","(\"menH\")","(\"(1R,6R)-2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate synthase\")","CPD-9924","-->","CPD-9923","+","PYRUVATE"]
["ORNITHINE-CYCLODEAMINASE-RXN","4.3.1.12","(\"arcB\")","(\"ornithine cyclodeaminase\" \"ornithine cyclodeaminase\")","L-ORNITHINE","-->","PRO","+","AMMONIUM"]
["4.3.1.14-RXN","4.3.1.14","(\"kal\")","(\"3-aminobutyryl-CoA deaminase\" \"L-3-aminobutyryl coenzyme A deaminase\")","CPD-672","<->","AMMONIA","+","CROTONYL-COA","+","PROTON"]
["4.3.1.17-RXN","4.3.1.17","(\"sdaA\" \"tdcB\" \"tdcG\" \"sdaB\" \"sdaA\")","(\"L-serine deaminase I\" \"L-serine deaminase II\" \"L-serine deaminase III\" \"catabolic threonine dehydratase\" \"L-serine ammonia-lyase\" \"L-serine dehydratase\")","SER","-->","PYRUVATE","+","AMMONIA","+","PROTON"]
["4.3.1.22-RXN","4.3.1.22",null,"(\"3,4-dihydroxyphenylalanine reductive deaminase\")","L-DIHYDROXY-PHENYLALANINE","+",2,"NADH","<=>","2-3-DIHYDROXYPHENYL-PROPIONATE","+",2,"NAD","+","AMMONIA","+","PROTON"]
["RXN-10844","4.3.1.26","(\"rebD\")","(\"chromopyrrolic acid synthase\")",2,"CPD-11753","-->","CPD-11754","+","AMMONIA","+",4,"PROTON"]
["RXN-11767","4.3.1.27","(\"dthadh\")","(\"D-<i>threo</i>-3-hydroxyaspartate ammonia-lyase\")","(3<i>R</i>)-3-hydroxy-D-aspartate","<=>","OXALACETIC_ACID","+","AMMONIA","+","PROTON"]
["4.3.1.21-RXN","4.3.1.9",null,null,"GLUCOSAMINATE","<=>","AMMONIA","+","2-DEHYDRO-3-DEOXY-D-GLUCONATE","+","PROTON"]
["RXN-22","4.3.2.1",null,"(\"argininosuccinate lyase\")","CANAVANINOSUCCINATE","-->","CANAVANINE","+","FUM"]
["PEPTIDYLAMIDOGLYCOLATE-LYASE-RXN","4.3.2.5",null,null,"CPD-39","<=>","PEPTIDAMIDE-CPD","+","GLYOX","+","PROTON"]
["3-KETOVALIDOXYLAMINE-C-N-LYASE-RXN","4.3.3.1",null,null,"4-NITROPHENYL-3-KETOVALIDAMINE","<=>","4-NITROANILINE","+","HYDROXYMETHYL-ETCETERA-DIHYDROXYCYCLOHEX","+","PROTON"]
["4.3.3.4-RXN","4.3.3.4",null,null,"DOPAMINE","+","SECOLOGANIN-CPD","<=>","DEACETYLIPECOSIDE","+","WATER"]
["RXN-9777","4.3.99.2","(\"madB\")","(\"carboxybiotin decarboxylase\")","a carboxylated biotinylated MadF protein","+","n ","Na+<sub>[in]</sub>","+","PROTON","-->","CARBON-DIOXIDE","+","a biotinylated MadF protein","+","n ","Na+<sub>[extracellular space]</sub>"]
["RXN-8052","4.4.1.-",null,null,"CPD-7546","+","WATER","<=>","3-METHYLTHIOPROPYLHYDROXAMIC-ACID","+","PYRUVATE","+","AMMONIA","+","PROTON"]
["RXN-8071","4.4.1.-",null,null,"CPD-7547","+","WATER","<=>","CPD-1861","+","PYRUVATE","+","AMMONIA","+",2,"PROTON"]
["RXNQT-4323","4.4.1.-",null,null,"CPDQT-410","+","WATER","<=>","CPDQT-415","+","PYRUVATE","+","AMMONIA","+","PROTON"]
["HOMOSERDEAM-RXN","4.4.1.1",null,null,"HOMO-SER","<=>","AMMONIA","+","2-OXOBUTANOATE","+","PROTON"]
["DCYSDESULF-RXN","4.4.1.15","(\"dcyD\")","(\"D-cysteine desulfhydrase, PLP-dependent / 3-chloro-D-alanine dehydrochlorinase\")","D-CYSTEINE","+","WATER","<->","AMMONIA","+","PYRUVATE","+","HS","+","PROTON"]
["HOLOCYTOCHROME-C-SYNTHASE-RXN","4.4.1.17",null,null,"a cytochrome <i>c</i>","<=>","PROTOHEME","+","an apocytochrome <i>c</i>"]
["LEUKOTRIENE-C4-SYNTHASE-RXN","4.4.1.20","(\"LTC4S\")","(\"leukotriene C4 synthase\")","LEUKOTRIENE-C4","<--","leukotriene A<sub>4</sub>","+","GLUTATHIONE"]
["RXN-11691","4.4.1.24","(\"suyB\" \"suyA\" \"suyA\" \"suyB\")","(\"3-sulfolactate sulfo-lyase\" \"<i>R</i>-sulfolactate sulfo-lyase\")","CPD-367","-->","PYRUVATE","+","HSO3"]
["RXN-8916","4.4.1.4","(\"alliinase\" \"cysteine sulfoxide lyase\")","(\"cysteine sulfoxide lyase\" \"S-alk(en)-L-cysteine sulfoxide lyase\")","CPD-9280","+","WATER","-->","CPD-9311","+","PYRUVATE","+","AMMONIA","+","PROTON"]
["ALLIIN-LYASE-RXN","4.4.1.4",null,null,"an <i>S</i>-alkyl-L-cysteine S-oxide","<=>","an <i>S</i>-alkylsulfenate","+","2-AMINOACRYLATE"]
["RXN-12729","4.4.1.8",null,"(\"L-cystathione &beta;-lyase / &beta; L-selenocystathionase\")","L-selenocystathionine","+","WATER","-->","AMMONIA","+","PYRUVATE","+","SELENOHOMOCYSTEINE","+",2,"PROTON"]
["DDT-DEHYDROCHLORINASE-RXN","4.5.1.1",null,null,"CPD-43","<=>","DICHLOROBIS-CPD","+","CL-","+","PROTON"]
["S-CARBOXYMETHYLCYSTEINE-SYNTHASE-RXN","4.5.1.5",null,null,"CHLORALAN-CPD","+","THIOGLYCOLATE","<=>","CPD-44","+","CL-","+","PROTON"]
["ADENYLATECYC-RXN","4.6.1.1","(\"cyaA\")","(\"adenylate cyclase\")","ATP","-->","CAMP","+","PPI"]
["GUANYLCYC-RXN","4.6.1.2",null,"(\"guanylate cyclase\")","GTP","<->","CGMP","+","PPI"]
["ALKYLMERCURY-LYASE-RXN","4.99.1.2",null,null,"RHg+","+","PROTON","<=>","an alkane","+","HG+2"]
["RXN-1403","4.99.1.6","(\"CYP71A13\")","(\"indole-3-acetaldoxime dehydratase\" \"indole-3-acetaldoxime dehydratase\")","(<i>Z</i>)-indol-3-ylacetaldoxime","-->","INDOLEYL-CPD","+","WATER"]
["4.99.1.7-RXN","4.99.1.7","(\"oxdA\")","(\"phenylacetaldoxime dehydratase\")","(<i>Z</i>)-phenylacetaldehyde oxime","<=>","PHENYLACETONITRILE","+","WATER"]
["CARNRACE-RXN","5.-.-.-",null,null,"D-CARNITINE","<=>","CARNITINE"]
["AMINO-ACID-RACEMASE-RXN","5.1.1.10",null,null,"an L-amino acid","<=>","a D-amino acid"]
["5.1.1.15-RXN","5.1.1.15",null,null,"L-2-AMINO-HEXANO-6-LACTAM","<=>","D-2-AMINO-HEXANO-6-LACTAM"]
["5.1.1.16-RXN","5.1.1.16",null,null,"a [protein]-L-serine","<=>","a protein D-serine"]
["PROLINE-RACEMASE-RXN","5.1.1.4","(\"prdF\")","(\"proline racemase\")","PRO","<->","D-PROLINE"]
["4-HYDROXYPROLINE-EPIMERASE-RXN","5.1.1.8","(\"PA1268\")","(\"4-hydroxyproline epimerase\" \"hydroxyproline 2-epimerase\")","<i>trans</i>-4-hydroxy-L-proline","-->","CIS-4-HYDROXY-D-PROLINE"]
["MANDELATE-RACEMASE-RXN","5.1.2.2","(\"mdlA\")","(\"mandelate racemase\")","CPD-122","<--","CPD-121"]
["OHBUTYRYL-COA-EPIM-RXN","5.1.2.3","(\"MFP-a\" \"fadB\" \"fadJ\")","(\"FadJ component of anaerobic fatty acid oxidation complex\" \"fatty acid oxidation complex, &alpha; component\" \"MFP a\" \"multifunctional protein MFP III\" \"multifunctional protein MFP II\" \"multifunctional protein MFP I\")","a (3<i>R</i>)-3-hydroxyacyl-CoA","<->","a (3<i>S</i>)-3-hydroxyacyl-CoA"]
["RXN0-304","5.1.3.-","(\"alsE\")","(\"allulose-6-phosphate 3-epimerase\")","D-ALLULOSE-6-PHOSPHATE","-->","FRUCTOSE-6P"]
["RXN-12928","5.1.3.-","(\"oleL\")","(\"dTDP-4-oxo-2,6-dideoxy-D-glucose 3,5-epimerase\")","dTDP-4-oxo-2,6-dideoxy-&alpha;-D-glucose","-->","dTDP-4-dehydro-2,6-dideoxy-&beta;-L-galactose"]
["CELLOBIOSE-EPIMERASE-RXN","5.1.3.11",null,null,"CELLOBIOSE","<=>","CPD-221"]
["UDP-GLUCURONATE-5-EPIMERASE-RXN","5.1.3.12",null,null,"UDP-GLUCURONATE","<=>","CPD-223"]
["UDP-GLUCOSAMINE-EPIMERASE-RXN","5.1.3.16",null,null,"UDP-D-GLUCOSAMINE","<=>","UDP-D-GALACTOSAMINE"]
["UDPGLUCEPIM-RXN","5.1.3.2","(\"galE\" \"galE\" \"UGE1\" \"galE\" \"GALE\" \"galE1\" \"galE\")","(\"UDP-glucose 4-epimerase\" \"UDP-glucose 4-epimerase\" \"UDP-galactose 4-epimerase\" \"UDP-glucose 4-epimerase\" \"UDP-glucose 4-epimerase\" \"UDP-galactose 4-epimerase\" \"UDP-glucose-4-epimerase\" \"UDP-glucose 4-epimerase\")","UDP-GLUCOSE","<->","UDP-GALACTOSE"]
["RXN0-5329","5.1.3.24","(\"nanM\")","(\"<i>N</i>-acetylneuraminate mutarotase\")","<i>N</i>-acetyl-&alpha;-neuraminate","<->","<i>N</i>-acetyl-&beta;-neuraminate"]
["ALDOSE-1-EPIMERASE-RXN","5.1.3.3","(\"GALM\")","(\"aldose 1-epimerase\")","ALPHA-GLUCOSE","-->","GLC"]
["UDP-N-ACETYLGLUCOSAMINE-4-EPIMERASE-RXN","5.1.3.7","(\"galE\" \"wbpP\" \"wbgU\" \"GALE\" \"UAE\")","(\"UDP-<i>N</i>-acetylglucosamine 4'-epimerase\" \"UDP-galactose 4-epimerase\" \"UDP-<i>N</i>-acetylglucosamine C4-epimerase\" \"UDP-<i>N</i>-acetylglucosamine C4-epimerase\" \"UDP-glucose 4-epimerase\")","UDP-&alpha;-<i>N</i>-acetyl-D-glucosamine","<->","UDP-N-ACETYL-GALACTOSAMINE"]
["METHYLMALONYL-COA-EPIM-RXN","5.1.99.1","(\"GI:18042134\" \"Msed_0639\")","(\"methylmalonyl-CoA epimerase\" \"methylmalonyl-CoA epimerase\" \"methylmalonyl CoA epimerase\" \"DL-methylmalonyl-CoA racemase\")","METHYL-MALONYL-COA","<->","D-METHYL-MALONYL-COA"]
["5.1.99.4-RXN","5.1.99.4",null,null,"a (2<i>S</i>)-2-methylacyl-CoA","<=>","a (2<i>R</i>)-2-methylacyl-CoA"]
["RXN-9781","5.1.99.5","(\"hyuE\")","(\"hydantoin racemase\")","a D-5-monosubstituted hydantoin","<=>","an L-5-monosubstituted hydantoin"]
["MALEATE-ISOMERASE-RXN","5.2.1.1","(\"maiA\" \"nicE\")","(\"maleate <i>cis-trans</i> isomerase\" \"maleate <i>cis-trans</i> isomerase\")","MALEATE","-->","FUM"]
["MALEYLPYRUVATE-ISOMERASE-RXN","5.2.1.4","(\"nagL\" \"Cgl3021\")","(\"mycothiol-dependent maleylpyruvate isomerase\" \"glutathion-dependent maleylpyruvate isomerase\" \"maleylpyruvate <i>cis-trans</i> isomerase\")","CPD-1070","-->","CPD-277"]
["FARNESOL-2-ISOMERASE-RXN","5.2.1.9",null,null,"(<i>2E,6E</i>)-farnesol","<=>","2-CIS6-TRANS-FARNESOL"]
["RXN-8334","5.3.-.-",null,null,"CPD-8095","+","PROTON","-->","CPD-8096"]
["GALACTUROISOM-RXN","5.3.1.12","(\"uxaC\")","(\"D-glucuronate isomerase / D-galacturonate isomerase\")","D-GALACTURONATE","<->","D-TAGATURONATE"]
["PRIBFAICARPISOM-RXN","5.3.1.16","(\"hisA\" \"HISN3\" \"hisA\")","(\"N-(5'-phospho-L-ribosyl-formimino)-5-amino-1-(5'-phosphoribosyl)-4-imidazolecarboxamide isomerase\" \"phosphoribosyl-formimino-5-aminoimidazole-4-carboxamide ribonucleotide isomerase\" \"<I>N</I><SUP>1</SUP>-((5'-phosphoribosyl)-formimino)-5-iminoimidazole-4-carboxyamide ribonucleotide isomerase\")","1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide","-->","PHOSPHORIBULOSYL-FORMIMINO-AICAR-P"]
["5.3.1.23-RXN","5.3.1.23","(\"mtnA\")","(\"5-methylthioribose-1-phosphate isomerase\")","<i>S</i>-methyl-5-thio-&alpha;-D-ribose 1-phosphate","-->","CPD-1063"]
["PRAISOM-RXN","5.3.1.24","(\"trpF\" \"trpC\")","(\"indole-3-glycerol phosphate synthase / phosphoribosylanthranilate isomerase\" \"phosphoribosylanthranilate isomerase\")","N-5-PHOSPHORIBOSYL-ANTHRANILATE","-->","CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P"]
["DARABISOM-RXN","5.3.1.3","(\"fucI\" \"fucI\")","(\"L-fucose isomerase\" \"D-arabinose isomerase\")","D-arabinose","<->","D-RIBULOSE"]
["MANNOSE-ISOMERASE-RXN","5.3.1.7","(\"yihS\")","(\"mannose isomerase\")","MANNOSE","<->","D-fructose"]
["R82-RXN","5.3.2.-","(\"masA\" \"mtnW\")","(\"2,3-diketo-5-methylthiopentyl-1-phosphate enolase\" \"acireductone synthase [multifunctional]\")","CPD-8999","-->","2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate","+","PROTON"]
["RXN-8529","5.3.2.-","(\"xylH\" \"praC\")","(\"4-oxalocrotonate tautomerase\" \"4-oxalocrotonate tautomerase\")","(2Z,4E)-5-hydroxyhexa-2,4-dienedioate","<->","(2<i>Z</i>)-5-oxohex-2-enedioate"]
["RXN-12840","5.3.2.4",null,null,"dTDP-4-dehydro-6-deoxy-&alpha;-D-glucose","<=>","dTDP-3-dehydro-6-deoxy-&alpha;-D-glucopyranose"]
["RXN1K-87","5.3.3.-",null,null,"CPD-787","<=>","CPD-786"]
["RXN66-351","5.3.3.1","(\"HSD3B2\" \"HSD3B1\")","(\"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 1\" \"3 &beta;-hydroxysteroid dehydrogenase/ &Delta; 5-->4-isomerase type 2\")","pregn-5-ene-3,20-dione-17-ol","<=>","17-ALPHA-HYDROXYPROGESTERONE"]
["RXN-709","5.3.3.1",null,"(\"&Delta;<sup>5</sup>-&Delta;<sup>4</sup>-isomerase\")","CPD-707","-->","CPD-708"]
["5.3.3.13-RXN","5.3.3.13",null,null,"5Z8Z11Z14Z17Z-EICOSAPENTAENOATE","<=>","5Z7E9E14Z17Z-EICOSAPENTAENOATE"]
["RXN0-6510","5.3.3.18","(\"paaG\")","(\"1,2-epoxyphenylacetyl-CoA isomerase\")","2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA","<->","2-oxepin-2(3H)-ylideneacetyl-CoA"]
["RXN-10082","5.3.3.4","(\"mmlJ\")","(\"methylmuconolactone isomerase\")","CPD-10824","-->","CPD-10825"]
["RXN66-25","5.3.3.5","(\"EBP\")","(\"3-&beta;-hydroxysteroid-&Delta;<sup>8</sup>-&Delta;<sup>7</sup>-isomerase\")","CPD-4186","<--","CPD-8621"]
["ACONITATE-DELTA-ISOMERASE-RXN","5.3.3.7",null,null,"CPD-225","<=>","CIS-ACONITATE"]
["PROSTAGLANDIN-A1-DELTA-ISOMERASE-RXN","5.3.3.9",null,null,"CPD-1911","<=>","CPD-1912"]
["PROSTAGLANDIN-E-SYNTHASE-RXN","5.3.99.3",null,null,"prostaglandin-H<sub>2</sub>","<=>","prostaglandin E<sub>2</sub>"]
["PROSTAGLANDIN-I-SYNTHASE-RXN","5.3.99.4",null,null,"prostaglandin-H<sub>2</sub>","<=>","prostaglandin I<sub>2</sub>"]
["RXN-7946","5.3.99.8","(\"CCS\")","(\"capsanthin-capsorubin synthase\")","CPD1F-133","-->","CAPSORUBIN"]
["5.4.2.10-RXN","5.4.2.10","(\"pgmL\" \"glmM\")","(\"phosphoglucosamine mutase\" \"phosphoglucosamine mutase\")","GLUCOSAMINE-1P","<->","D-GLUCOSAMINE-6-P"]
["5.4.2.5-RXN","5.4.2.5",null,null,"GLC-1-P","-->","ALPHA-GLC-6-P"]
["BETA-PHOSPHOGLUCOMUTASE-RXN","5.4.2.6","(\"pgmB\" \"ycjU\")","(\"&beta;-phosphoglucomutase\" \"&beta;-phosphoglucomutase\" \"&beta;-phosphoglucomutase\" \"&beta;-phosphoglucomutase\" \"&beta;-phosphoglucomutase\")","CPD-448","<->","GLC-6-P"]
["RXN0-5192","5.4.3.-","(\"yjeK\")","(\"lysine 2,3-aminomutase\")","LYS","<=>","CPD0-1032"]
["TYROSINE-23-AMINOMUTASE-RXN","5.4.3.6",null,null,"TYR","<=>","CPD-232"]
["RXNQT-4164","5.4.4.-","(\"At4G13430\" \"AT2G43100\")","(\"isopropylmalate isomerase, small subunit\" \"isopropylmalate isomerase, large subunit\")","CPDQT-31","-->","CPDQT-36"]
["RXNQT-4167","5.4.4.-","(\"At4G13430\" \"AT2G43100\")","(\"isopropylmalate isomerase, small subunit\" \"isopropylmalate isomerase, large subunit\")","CPDQT-32","-->","CPDQT-37"]
["5.4.4.3-RXN","5.4.4.3","(\"Reut_A2057\")","(\"3-(hydroxyamino)phenol mutase\")","3-HYDROXYAMINOPHENOL","<=>","AMINOHYDROQUINONE"]
["RXN-12501","5.4.99.-","(\"pus10\")","(\"tRNA pseudouridine<sup>54/55</sup> synthase\")","a tRNA uridine<sup>54</sup>","<=>","a tRNA pseudouridine<sup>54</sup>"]
["ISOMALTULOSE-SYNTHASE-RXN","5.4.99.11",null,null,"SUCROSE","<=>","CPD-230"]
["TRNA-PSEUDOURIDINE-SYNTHASE-I-RXN","5.4.99.12","(\"truA\")","(\"tRNA pseudouridine synthase I\")","a tRNA uridine<sup>38-40</sup>","-->","a tRNA pseudouridine<sup>38-40</sup>"]
["5.4.99.17-RXN","5.4.99.17","(\"ACH\")","(\"hydroxyhopane synthase\")","SQUALENE","-->","HOP-2229-ENE"]
["RXN-11834","5.4.99.20","(\"rluE\")","(\"23S rRNA pseudouridine 2457 synthase\")","a 23S rRNA uridine<sup>2457</sup>","-->","a 23S rRNA pseudouridine<sup>2457</sup>"]
["RXN-11839","5.4.99.25","(\"pus10\" \"truB\")","(\"tRNA pseudouridine 55 synthase\" \"tRNA pseudouridine<sup>54/55</sup> synthase\")","a tRNA uridine<sup>55</sup>","<=>","a tRNA pseudouridine<sup>55</sup>"]
["RXN-11840","5.4.99.26","(\"truC\")","(\"tRNA pseudouridine 65 synthase\")","a tRNA uridine<sup>65</sup>","<=>","a tRNA pseudouridine<sup>65</sup>"]
["RXN-11055","5.4.99.3",null,"(\"2-acetolactate mutase\")","2-ACETO-2-HYDROXY-BUTYRATE","<=>","CPD-12013"]
["RXN-9915","5.4.99.34","(\"RsM1\")","(\"triterpene synthase\")","(3<i>S</i>)-2,3-epoxy-2,3-dihydrosqualene","-->","GERMANICOL"]
["RXN-12330","5.4.99.38","(\"CAMS1\")","(\"camelliol C synthase\")","(3<i>S</i>)-2,3-epoxy-2,3-dihydrosqualene","<=>","camelliol C"]
["RXN-7570","5.4.99.39","(\"LUP1\" \"LUP2\" \"bAS1\" \"OSCPNY1\" \"bas1\" \"KcMS\" \"BgbAS\" \"RsM1\" \"RsM2\" \"AvbAS1\")","(\"&beta;-amyrin synthase\" \"triterpene synthase\" \"triterpene synthase\" \"&beta;-amyrin synthase\" \"triterpene synthase\" \"&beta;-amyrin synthase\" \"&beta;-amyrin synthase\" \"&beta;-amyrin synthase\" \"&alpha;-amyrin synthase / &beta;-amyrin synthase\" \"lupeol/lupan-3&beta;,20-diol synthase\")","(3<i>S</i>)-2,3-epoxy-2,3-dihydrosqualene","-->","CPD-6948"]
["RXN-12498","5.4.99.43","(\"PUS5\")","(\"21S rRNA pseudouridine<sup>2819</sup> synthase\")","21S rRNA uridine<sup>2819</sup>","<=>","21S rRNA pseudouridine <sup>2819</sup>"]
["RXN-12843","5.4.99.48",null,null,"(3<i>S</i>)-2,3-epoxy-2,3-dihydrosqualene","<=>","achilleol B"]
["RXN-12845","5.4.99.52",null,null,"(3<i>S</i>)-2,3-epoxy-2,3-dihydrosqualene","<=>","&alpha;-seco-amyrin"]
["RXN-9664","5.4.99.53","(\"MRN1\")","(\"marneral synthase\")","(3<i>S</i>)-2,3-epoxy-2,3-dihydrosqualene","-->","CPD-10285"]
["CYCLOARTENOL-SYNTHASE-RXN","5.4.99.8","(\"CAS1\" \"OSCPNX1\" \"ACX\" \"KcCAS\" \"RcCAS\" \"cs1\")","(\"cycloartenol synthase\" \"cycloartenol synthase\" \"cycloartenol synthase\" \"cycloartenol synthase\" \"cycloartenol synthase\" \"cycloartenol synthase\")","(3<i>S</i>)-2,3-epoxy-2,3-dihydrosqualene","-->","CYCLOARTENOL"]
["RXN-11772","5.5.1.-","(\"CLS\")","(\"copal-8-ol diphosphate synthase\")","GERANYLGERANYL-PP","+","WATER","+",2,"PROTON","-->","copal-8-ol-diphosphate"]
["MUCONATE-CYCLOISOMERASE-RXN","5.5.1.1","(\"catB\" \"salC\" \"catB\")","(\"muconate cycloisomerase\" \"muconate cycloisomerase I\" \"chloromuconate cycloisomerase\" \"muconate cycloisomerase\")","CPD-741","<--","CIS-CIS-MUCONATE","+","PROTON"]
["ALPHA-PINENE-OXIDE-DECYCLASE-RXN","5.5.1.10",null,null,"ALPHA-PINENE-OXIDE","<=>","Z-2-METHYL-5-ISOPROPYLHEXA-25-DIENAL"]
["RXN-8528","5.5.1.14","(\"Cyc1\")","(\"<i>syn</i>-copalyl diphosphate synthase\")","GERANYLGERANYL-PP","-->","CPD-8719"]
["RXN1F-147","5.5.1.18","(\"LUT2\" \"LCYe\" \"CrtL-e\")","(\"lycopene &epsilon;-cyclase\" \"lycopene &epsilon;-cyclase\" \"lycopene &epsilon; cyclase\")","CPD1F-114","-->","CPD1F-115"]
["5.5.1.2-RXN","5.5.1.2","(\"pcaB\" \"pcaB2\")","(\"3-carboxymuconate lactonizing enzyme type 2\" \"3-carboxymuconate cycloisomerase\")","CPD-7737","<--","CPD-245","+","PROTON"]
["RXN-12675","5.5.1.20",null,null,"prosolanapyrone III","<=>","(-)-solanapyrone A"]
["RXN-3221","5.5.1.6","(\"LjCHI1\" \"LjCHI2\" \"LjCHI3\")","(\"chalcone isomerase\" \"chalcone isomerase\" \"chalcone isomerase\" \"chalcone isomerase (CHI-3)\" \"chalcone isomerase (CHI-2)\" \"chalcone isomerase (CHI-1)\" \"chalcone isomerase\" \"chalcone isomerase\")","CPD-3041","-->","CPD-3061"]
["RXN-9893","5.5.1.7","(\"tfdDI\" \"clcB\" \"tcbD\" \"tfdDII\")","(\"chloromuconate cycloisomerase\" \"chloromuconate cycloisomerase II\" \"chloromuconate cycloisomerase\" \"chloromuconate cycloisomerase\" \"chloromuconate cycloisomerase I\")","4-CARBOXYMETHYLENEBUT-2-EN-4-OLIDE","+","CL-","<--","CPD-279"]
["5.99.1.2-RXN","5.99.1.2","(\"topB\" \"topA\")","(\"DNA topoisomerase I\" \"DNA topoisomerase III\")","a negatively supercoiled DNA","<=>","a relaxed DNA"]
["5.99.1.3-RXN","5.99.1.3","(\"gyrA\" \"gyrB\")","(\"DNA gyrase\")","a relaxed DNA","+","ATP","<=>","a negatively supercoiled DNA","+","ADP","+","Pi"]
["METHIONINE--TRNA-LIGASE-RXN","6.1.1.10","(\"metG\")","(\"methionyl-tRNA synthetase\")","tRNA<SUP>met</SUP>","+","MET","+","ATP","+","PROTON","-->","L-methionyl-tRNA<SUP>met</SUP>","+","PPI","+","AMP"]
["GLYCINE--TRNA-LIGASE-RXN","6.1.1.14","(\"glyS\" \"glyQ\")","(\"glycyl-tRNA synthetase\")","tRNA<SUP>gly</SUP>","+","GLY","+","ATP","+","PROTON","-->","glycyl-tRNA<SUP>gly</SUP>","+","PPI","+","AMP"]
["ARGININE--TRNA-LIGASE-RXN","6.1.1.19","(\"argS\")","(\"arginyl-tRNA synthetase\")","tRNA<SUP>arg</SUP>","+","ARG","+","ATP","+","PROTON","-->","L-arginyl-tRNA<SUP>arg</SUP>","+","PPI","+","AMP"]
["TRYPTOPHAN--TRNA-LIGASE-RXN","6.1.1.2","(\"trpS\")","(\"tryptophanyl-tRNA synthetase\")","TRP","+","tRNA<SUP>trp</SUP>","+","ATP","+","PROTON","-->","AMP","+","PPI","+","L-tryptophanyl-tRNA<SUP>trp</SUP>"]
["6.1.1.24-RXN","6.1.1.24",null,null,"tRNA<sup>Glx</sup>","+","GLT","+","ATP","<=>","L-glutamyl-tRNA<sup>Glx</sup>","+","PPI","+","AMP"]
["LEUCINE--TRNA-LIGASE-RXN","6.1.1.4","(\"leuS\")","(\"leucyl-tRNA synthetase\")","tRNA<SUP>leu</SUP>","+","LEU","+","ATP","+","PROTON","-->","L-leucyl-tRNA<SUP>leu</SUP>","+","PPI","+","AMP"]
["RXN-11298","6.1.2.1","(\"vanB\" \"vanA\" \"vanD\")","(\"VanD D-alanine--D-lactate ligase\" \"VanA D-alanine--D-lactate ligase\" \"VanB D-alanine--D-lactate ligase\")","D-ALANINE","+","D-LACTATE","+","ATP","-->","CPD-12247","+","ADP","+","Pi"]
["RXN-12185","6.2.1.-","(\"ACOS5\")","(\"fatty acyl-CoA synthetase\")","a &omega;-hydroxy fatty acid","+","ATP","+","CO-A","-->","a hydroxyacyl-CoA","+","PPI","+","AMP"]
["RXN-2001","6.2.1.-","(\"encH\")","(\"cinnamate:CoA ligase\" \"cinnamate:CoA ligase\")","CPD-674","+","ATP","+","CO-A","-->","CINNAMOYL-COA","+","AMP","+","PPI"]
["RXN-12360","6.2.1.-",null,"(\"malonyl-ACP synthetase\")","MALONATE","+","a holo-[acp]","+","ATP","-->","a malonyl-[acp]","+","AMP","+","PPI"]
["RXN-10819","6.2.1.-",null,null,"PHENYLACETATE","+","ATP","+","CO-A","-->","CPD-207","+","AMP","+","PPI"]
["ACETATE--COA-LIGASE-RXN","6.2.1.1","(\"acsA\" \"ACAS2\" \"acs\")","(\"acetyl-CoA synthetase (AMP-forming)\" \"acetyl-coA synthetase\" \"acetyl-CoA synthetase\")","ACET","+","ATP","+","CO-A","-->","ACETYL-COA","+","PPI","+","AMP"]
["RXN-10919","6.2.1.12","(\"ferA\")","(\"feruloyl-CoA synthetase\")","SINAPATE","+","ATP","+","CO-A","<=>","SINAPOYL-COA","+","AMP","+","PPI"]
["ARACHIDONATE--COA-LIGASE-RXN","6.2.1.15","(\"ACSL1\")","(\"long-chain-fatty-acid--CoA ligase 1\")","ARACHIDONIC_ACID","+","ATP","+","CO-A","<=>","ARACHIDONYL-COA","+","PPI","+","AMP"]
["BUTYRATE--COA-LIGASE-RXN","6.2.1.2",null,null,"a carboxylate","+","ATP","+","CO-A","<=>","an acyl-CoA","+","AMP","+","PPI"]
["RXN0-5513","6.2.1.20","(\"aas\")","(\"2-acylglycerophosphoethanolamine acyltransferase / acyl-ACP synthetase\")","ATP","+","a holo-[acp]","+","a fatty acid","<->","AMP","+","PPI","+","a 2,3,4-saturated fatty acyl-[acp]"]
["DICARBOXYLATE--COA-LIGASE-RXN","6.2.1.23",null,null,"ATP","+","an &alpha; &omega; dicarboxylate","+","CO-A","<=>","AMP","+","PPI","+","an &omega;-carboxyacyl-CoA"]
["4-HYDROXYBENZOATE--COA-LIGASE-RXN","6.2.1.27",null,"(\"4-hydroxybenzoate-CoA ligase\")","4-hydroxybenzoate","+","ATP","+","CO-A","<->","CPD-201","+","PPI","+","AMP"]
["ACYLCOASYN-RXN","6.2.1.3","(\"alkK\" \"LACS6\" \"LACS7\" \"ACSL1\" \"fadK\" \"fadD\")","(\"fatty acyl-CoA synthetase\" \"short chain acyl-CoA synthetase\" \"long-chain-fatty-acid--CoA ligase 1\" \"acyl-CoA synthetase\" \"acyl-CoA synthetase\" \"acyl-CoA synthetase\")","a 2,3,4-saturated fatty acid","+","ATP","+","CO-A","-->","a 2,3,4-saturated fatty acyl CoA","+","PPI","+","AMP"]
["RXN-12702","6.2.1.3","(\"fadD19\")","(\"steroid-coenzyme A ligase\")","3-oxocholest-4-en-26-oate","+","ATP","+","CO-A","-->","3-oxocholest-4-en-26-oyl-CoA","+","AMP","+","PPI"]
["2-FUROATE--COA-LIGASE-RXN","6.2.1.31",null,null,"2-FUROATE","+","ATP","+","CO-A","<=>","CPD-73","+","PPI","+","AMP"]
["RXN-9086","6.2.1.36","(\"pcs\" \"Msed_1456\")","(\"3-hydroxypropionyl-CoA synthetase (AMP-forming)\" \"propionyl-CoA synthase\")","3-HYDROXY-PROPIONATE","+","ATP","+","CO-A","-->","3-HYDROXY-PROPIONYL-COA","+","AMP","+","PPI"]
["GLUTARATE--COA-LIGASE-RXN","6.2.1.6",null,null,"GLUTARATE","+","ATP","+","CO-A","-->","GLUTARYL-COA","+","Pi","+","ADP"]
["CHOLATE--COA-LIGASE-RXN","6.2.1.7","(\"baiB\")","(\"bile acid-coenzyme A ligase\")","ATP","+","CHOLATE","+","CO-A","-->","AMP","+","PPI","+","CPD-202"]
["RXN-10887","6.3.-.-","(\"AT5G13320\")","(\"benzoyl-amino acid synthetase\")","4-hydroxybenzoate","+","GLT","+","ATP","<=>","CPD-11847","+","AMP","+","PPI","+","PROTON"]
["RXN-10434","6.3.-.-","(\"GH3.2\" \"GH3.5\")","(\"indole-3-acetyl amido synthetase\" \"indole-3-acetyl amido synthetase\")","INDOLE_ACETATE_AUXIN","+","PRO","+","ATP","<=>","CPD-11231","+","AMP","+","PPI","+","PROTON"]
["RXN-10432","6.3.-.-","(\"GH3.6\" \"GH3.2\" \"GH3.3\" \"GH3.4\" \"GH3.5\" \"GH3.17\")","(\"indole-3-acetyl amido synthetase\" \"indole-3-acetyl amido synthetase\" \"indole-3-acetyl amido synthetase\" \"indole-3-acetyl-amido synthetase\" \"indole-3-acetyl amido synthetase\" \"indole-3-acetyl amido synthetase\")","INDOLE_ACETATE_AUXIN","+","TYR","+","ATP","<=>","CPD-11229","+","AMP","+","PPI","+","PROTON"]
["RXN-10433","6.3.-.-","(\"GH3.6\" \"GH3.2\" \"GH3.3\" \"GH3.4\" \"GH3.5\" \"GH3.17\")","(\"indole-3-acetyl amido synthetase\" \"indole-3-acetyl amido synthetase\" \"indole-3-acetyl amido synthetase\" \"indole-3-acetyl-amido synthetase\" \"indole-3-acetyl amido synthetase\" \"indole-3-acetyl amido synthetase\")","INDOLE_ACETATE_AUXIN","+","TRP","+","ATP","<=>","CPD-11230","+","AMP","+","PPI","+","PROTON"]
["RXN-2944","6.3.-.-","(\"GH3.6\" \"GH3.5\" \"GH3.17\")","(\"indole-3-acetyl amido synthetase\" \"indole-3-acetyl amido synthetase\" \"indole-3-acetyl amido synthetase\")","INDOLE_ACETATE_AUXIN","+","L-ALPHA-ALANINE","+","ATP","-->","INDOLE-3-ACETYL-ALA","+","AMP","+","PPI","+","PROTON"]
["RXN-10439","6.3.-.-",null,null,"a jasmonic acid","+","CPD-68","+","ATP","-->","a jasmonoyl-1-aminocyclopropane-1-carboxylate","+","AMP","+","PPI"]
["RXN-10438","6.3.-.-",null,null,"CPD-734","+","PHE","+","ATP","<=>","CPD-11235","+","AMP","+","PPI","+","PROTON"]
["RXN-11338","6.3.1.-","(\"asnH\")","(\"peptidoglycan asparagine synthase\")","CPD-12302","+","AMMONIUM","+","ATP","-->","CPD-12295","+","AMP","+","PPI","+","PROTON"]
["RXN-11342","6.3.1.12","(\"aslA\")","(\"undecaprenyl-pyrophosphoryl-MurNAc-(pentapeptide)-<i>N</i>-acetylglucosamine:D-aspartate ligase\")","<i>N</i>-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine-diphospho-<i>ditrans,octacis</i>-undecaprenyl-<i>N</i>-acetylglucosamine","+","CPD-302","+","ATP","-->","CPD-12302","+","ADP","+","Pi","+","PROTON"]
["DIPHTINE--AMMONIA-LIGASE-RXN","6.3.1.14",null,null,"diphthine in eEF-2","+","AMMONIA","+","ATP","-->","DIPHTHAMIDE","+","Pi","+","ADP"]
["4-METHYLENEGLUTAMATE--AMMONIA-LIGASE-RXN","6.3.1.7",null,null,"AMMONIA","+","CPD-1774","+","ATP","+",3,"PROTON","<=>","CPD-74","+","PPI","+","AMP"]
["GSPSYN-RXN","6.3.1.8","(\"gspS\" \"TryS\" \"gss\")","(\"fused glutathionylspermidine amidase / glutathionylspermidine synthetase\" \"glutathionylspermidine amidase [multifunctional]\" \"glutathionylspermidine amidase / glutathionylspermidine synthetase\")","SPERMIDINE","+","GLUTATHIONE","+","ATP","<->","GLUTATHIONYLSPERMIDINE","+","ADP","+","Pi","+","PROTON"]
["DCARNCOALIG-RXN","6.3.2.-",null,null,"D-CARNITINE","+","CO-A","+","PROTON","<=>","D-CARNITINYL-COA","+","WATER"]
["RXN-11222","6.3.2.11","(\"ATPGD1\")","(\"carnosine synthase\")","4-AMINO-BUTYRATE","+","HIS","+","ATP","<=>","CPD-12185","+","ADP","+","Pi","+","PROTON"]
["6.3.2.16-RXN","6.3.2.16",null,null,"ALANYL-POLYGLYCEROLPHOSPHATE","+","D-ALANINE","+","ATP","<=>","CPD-75","+","Pi","+","ADP","+","PROTON"]
["FORMYLTHFGLUSYNTH-RXN","6.3.2.17","(\"folC\" \"folC\" \"DHFS/FPGS3\" \"DHFS/FPGS2\" \"DHFS/FPGS4\" \"folC\")","(\"tetrahydrofolate synthase\" \"tetrahydrofolate synthase\" \"folylpolyglutamate synthetase\" \"folylpolyglutamate synthetase\" \"folylpolyglutamate synthetase\" \"bifunctional folypolyglutamate synthetase / dihydrofolate synthetase\" \"folylpoly-&alpha;-glutamate synthetase\")","GLT","+","ATP","+","10-formyl-tetrahydropteroyl-[&gamma;-Glu]<sub>(n)</sub>","-->","ADP","+","Pi","+","10-formyl-tetrahydropteroyl-[&gamma;-Glu]<sub>(n+1)</sub>"]
["GLUTCYSLIG-RXN","6.3.2.2","(\"Gclc\" \"Gclm\" \"GCLC\" \"GCLM\" \"GSH1\" \"ECS\" \"gshA\")","(\"&gamma;-glutamate-cysteine ligase\" \"gamma-glutamylcysteine synthetase\" \"glutamate-cysteine ligase\" \"glutamate--cysteine ligase\" \"glutamate--cysteine ligase\")","CYS","+","GLT","+","ATP","-->","L-GAMMA-GLUTAMYLCYSTEINE","+","Pi","+","ADP","+","PROTON"]
["TYROSINE--ARGININE-LIGASE-RXN","6.3.2.24",null,null,"TYR","+","ARG","+","ATP","<=>","CPD-210","+","PPI","+","AMP","+","PROTON"]
["6.3.2.29-RXN","6.3.2.29",null,null,"cyanophycin","+","L-ASPARTATE","+","ATP","<=>","cyanophycin-L-aspartate","+","ADP","+","Pi"]
["GLUTATHIONE-SYN-RXN","6.3.2.3","(\"GSS\" \"gsa1\" \"GSH2\" \"gshB\")","(\"glutathione synthetase\" \"glutathione synthetase\" \"glutathione synthetase\" \"glutathione synthetase\")","GLY","+","L-GAMMA-GLUTAMYLCYSTEINE","+","ATP","-->","GLUTATHIONE","+","Pi","+","ADP","+","PROTON"]
["RXN-8081","6.3.2.34","(\"cofE\")","(\"F420:glutamyl ligase\")","GLT","+","GTP","+","CPD-7607","-->","GDP","+","Pi","+","OX-COENZYME-F420","+","PROTON"]
["P-PANTOCYSLIG-RXN","6.3.2.5","(\"AtCoaB\" \"dfp\")","(\"fused 4'-phosphopantothenoylcysteine decarboxylase and phosphopantothenoylcysteine synthetase\" \"phosphopantothenoylcysteine synthetase\")","4-P-PANTOTHENATE","+","CYS","+","CTP","-->","R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE","+","PPI","+","CMP","+","PROTON"]
["RXN-10998","6.3.3.-","(\"desD\")","(\"desferrioxamine E synthetase\")","CPD-11956","+","ATP","-->","CPD-11957","+","AMP","+","PPI","+","PROTON"]
["AIRS-RXN","6.3.3.1","(\"ade5,7\" \"purM\")","(\"phosphoribosylformylglycinamide cyclo-ligase\" \"phosphoribosylformylglycinamidine cyclo-ligase [multifunctional]\")","ATP","+","5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE","-->","ADP","+","Pi","+","5-amino-1-(5-phospho-D-ribosyl)imidazole","+","PROTON"]
["RXN-12152","6.3.4.-","(\"toyG\")","(\"succinylo-toyocamycin phosphate synthase\")","[(1R,2R,3S,4S)-4-{5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl}-2,3-dihydroxycyclopentyl]methyl phosphate","+","L-ASPARTATE","+","GTP","-->","succinylo-toyocamycin phosphate","+","GDP","+","Pi","+",2,"PROTON"]
["GLUTAMATE--METHYLAMINE-LIGASE-RXN","6.3.4.12","(\"gmas\" \"gmas\")","(\"glutamate--methylamine ligase\" \"glutamate--methylamine ligase\")","METHYLAMINE","+","GLT","+","ATP","-->","N5-METHYLGLUTAMINE","+","Pi","+","ADP","+","PROTON"]
["FORMATE--DIHYDROFOLATE-LIGASE-RXN","6.3.4.17",null,null,"FORMATE","+","ATP","+","7,8-dihydrofolate monoglutamate","<=>","Pi","+","ADP","+","a 10-formyldihydrofolate"]
["RXN0-742","6.3.4.18","(\"purK\")","(\"<i>N</i><sup>5</sup>-carboxyaminoimidazole ribonucleotide synthetase\")","5-amino-1-(5-phospho-D-ribosyl)imidazole","+","ATP","+","HCO3","-->","CPD0-181","+","ADP","+","Pi","+",2,"PROTON"]
["ADENYLOSUCCINATE-SYNTHASE-RXN","6.3.4.4","(\"ade12\" \"purA\")","(\"adenylosuccinate synthetase\" \"adenylosuccinate synthetase\")","L-ASPARTATE","+","IMP","+","GTP","<->","ADENYLOSUCC","+","Pi","+","GDP","+",2,"PROTON"]
["6.3.4.8-RXN","6.3.4.8",null,null,"PRPP","+","4-IMIDAZOLEACETATE","+","ATP","<=>","Pi","+","PPI","+","1-5-PHOSPHORIBOSYLIMIDAZOLE-4-ACETATE","+","ADP"]
["GMP-SYN-GLUT-RXN","6.3.5.2","(\"gua1\" \"guaA\")","(\"GMP synthetase\" \"GMP synthetase\")","XMP","+","GLN","+","ATP","+","WATER","<->","GLT","+","GMP","+","PPI","+","AMP","+",2,"PROTON"]
["FGAMSYN-RXN","6.3.5.3","(\"ade6\" \"purL\")","(\"phosphoribosylformylglycinamide synthetase\" \"phosphoribosylformylglycinamidine synthetase\")","ATP","+","5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE","+","GLN","+","WATER","<->","GLT","+","ADP","+","Pi","+","5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE","+","PROTON"]
["R341-RXN","6.3.5.9","(\"cobB\")","(\"cobyrinate <i>a,c</i>-diamide synthase\")","CPD-687","+",2,"GLN","+",2,"ATP","+",2,"WATER","<->",2,"GLT","+","CPD-688","+",2,"ADP","+",2,"Pi","+",2,"PROTON"]
["ACETYL-COA-CARBOXYLTRANSFER-RXN","6.4.1.2","(\"At5g16390\" \"At5g35360\" \"At2g38040\" \"ATCG00500\" \"accB\" \"accC\" \"pccB\" \"Msed_1375\" \"Msed_0148\" \"Msed_0147\" \"accA3\" \"accD6\" \"jadJ\" \"accD\" \"accA\" \"accC\" \"accB\")","(\"acetyl-CoA carboxylase\" \"acetyl CoA carboxylase\" \"accD6\" \"acetyl/propionyl-CoA carboxylase alpha chain\" \"acyl CoA carboxylase holoenzyme\" \"acyl CoA carboxylase\" \"acetyl-CoA carboxylase\")","ATP","+","ACETYL-COA","+","HCO3","-->","MALONYL-COA","+","Pi","+","ADP","+","PROTON"]
["6.4.1.6-RXN","6.4.1.6","(\"acxA\" \"acxB\" \"acxC\")","(\"acetone carboxylase\")","ACETONE","+","CARBON-DIOXIDE","+","ATP","+",2,"WATER","-->","3-KETOBUTYRATE","+","AMP","+",2,"Pi","+",3,"PROTON"]
["RXN-8457","6.4.1.7","(\"cfiA\" \"cfiB\")","(\"2-oxoglutarate carboxylase\")","OXALO-SUCCINATE","+","ADP","+","Pi","+",2,"PROTON","<--","2-KETOGLUTARATE","+","CARBON-DIOXIDE","+","ATP","+","WATER"]
["DNA-LIGASE-NAD%2b-RXN","6.5.1.2","(\"ligA\" \"ligB\")","(\"DNA ligase\" \"DNA ligase\")","(deoxynucleotides)<sub>n</sub>","+","DEOXYNUCLEOTIDESM","+","NAD","-->","(deoxynucleotides)<sub>(n+m)</sub>","+","NICOTINAMIDE_NUCLEOTIDE","+","AMP"]
["RXN-10692",null,"(\"<i>LAR</i>\" \"LcLAR1\")","(\"leucoanthocyanidin reductase\" \"leucoanthocyanidin reductase\")","a leucoanthocyanidin","-->","a 2,3-<i>trans</i>-flavan-3-ol"]
["RXN-9752",null,"(\"<i>UGT73B2</i>\" \"<i>UGT73B4</i>\" \"<i>UGT73B5</i>\" \"UGT73C1\" \"<i>UGT73C6</i>\" \"UGT74E2\")","(\"UDP-indole-3-butyric acid glucosyltransferase\" \"UDP-glucose:flavonol-3-<i>O</i>-glycoside-7-<i>O</i>-glucosyltransferase\" \"UDP glucose:cytokinin glycosyltransferase\" \"UDP glucose:dinitrotoluene glycosyltransferase\" \"UDP glucose:dinitrotoluene glycosyltransferase\" \"flavonol 3-<i>O</i>-glucosyltransferase\")","UDP-GLUCOSE","+","CPD-10447","-->","CPD-10449","+","UDP","+","WATER"]
["RXN-9748",null,"(\"<i>UGT73B2</i>\" \"<i>UGT73B4</i>\" \"<i>UGT73B5</i>\" \"UGT74E2\" \"UGT73C1\" \"<i>UGT73C6</i>\")","(\"UDP-glucose:flavonol-3-<i>O</i>-glycoside-7-<i>O</i>-glucosyltransferase\" \"UDP glucose:cytokinin glycosyltransferase\" \"UDP-indole-3-butyric acid glucosyltransferase\" \"UDP glucose:dinitrotoluene glycosyltransferase\" \"UDP glucose:dinitrotoluene glycosyltransferase\" \"flavonol 3-<i>O</i>-glucosyltransferase\")","UDP-GLUCOSE","+","CPD-10457","-->","CPD-10460","+","UDP","+","WATER"]
["RXN-8700",null,"(\"7OMT\")","(\"(R,S)-reticuline 7-O-methyltransferase\")","S-RETICULINE","+","S-ADENOSYLMETHIONINE","-->","CPD-8924","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-11805",null,"(\"aceQ\")","(\"&beta;-D-glucoronate-(1,2)-&alpha;-D-mannosyl-(1,3)-&beta;-D-glucosyl-(1,4)-&alpha;-D-glucosyl-diphosphoundecaprenol glucosyltransferase\")","&beta;-D-glucuronate-(1,2)-&alpha;-D-mannosyl-(1,3)-&beta;-D-glucosyl-(1,4)-&alpha;-D-glucosyl-diphosphoundecaprenol","+","UDP-GLUCOSE","-->","&alpha;-D-glucosyl-(1,2)-&beta;-D-glucuronate-(1,2)-&alpha;-D-mannosyl-(1,3)-&beta;-D-glucosyl-(1,4)-&alpha;-D-glucosyl-diphosphoundecaprenol","+","UDP","+","PROTON"]
["RXN-9846",null,"(\"Acox2\")","(\"peroxisomal acyl-coenzyme A oxidase 2\")","CPD-10588","+","an oxidized electron acceptor","-->","CPD-10589","+","a reduced electron acceptor"]
["RXN-9834",null,"(\"acsA\")","(\"4-hydroxybenzoyl-acetyl-CoA synthetase\")","CPD-10599","+","ATP","+","CO-A","-->","CPD-10600","+","AMP","+","PPI"]
["ADDALT-RXN",null,"(\"add\")","(\"adenosine deaminase\")","deoxyadenosine","+","WATER","-->","AMMONIA","+","DEOXYINOSINE"]
["RXN-11093",null,"(\"aftB\")","(\"arabinogalactan:decaprenyl-phosphoryl-&beta;-D-arabinofuranose &beta;(1-->2) arabinofuranosyltransferase\")","mycobacterial arabinogalactan containing extended &alpha;(1->3) arabinofuran linkages","+",6,"CPD-12042","<=>","mycobacterial arabinogalactan containing &alpha;(1->3) and &beta;(1->2) arabinofuran linkages","+",6,"&omega;, mono-<i>trans</i>, poly-<i>cis</i>-decaprenyl phosphate"]
["RXN-11678",null,"(\"AL10\" \"AL21\")","(\"(11Z,14Z,17Z)-icosa-11,14,17-trienoyl-CoA &Delta;<sup>5</sup> desaturase [multifunctional]\" \"(11Z,14Z,17Z)-icosa-11,14,17-trienoyl-CoA &Delta;<sup>5</sup> desaturase [multifunctional]\")","(11Z,14Z,17Z)-icosa-11,14,17-trienoyl-CoA","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","(5Z,11Z,14Z,17Z)-icosa-5,11,14,17-tetraenoyl-CoA","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-12001",null,"(\"al-2\")","(\"apo-4'-lycopenoate cyclase / 3,4-didehydrolycopene cyclase\")","apo-4'-lycopenoate","-->","neurosporaxanthin"]
["RXN-9839",null,"(\"AlgE4\")","(\"poly(beta-D-mannuronate) C5 epimerase\")","CPD-1828","+","CPD-10585","-->","ALGINATE"]
["RXN-2222",null,"(\"AOP2\")","(\"2-oxoglutarate-dependent dioxygenase\")","3-METHYLSULFINYLPROPYL-GLUCOSINOLATE","+","OXYGEN-MOLECULE","-->","2-PROPENYL-GLUCOSINOLATE","+","CPD-3746","+","PROTON"]
["RXN-8500",null,"(\"AOS\")","(\"9-allene oxide synthase\")","(9S,10E,12Z,15Z)-9-hydroperoxy-10,12,15-octadecadienoate","-->","CPD-8682","+","WATER"]
["RXN-7704",null,"(\"ARO10\")","(\"2-oxo acid decarboxylase\")","CPD-479","+","PROTON","-->","CPD-7036","+","CARBON-DIOXIDE"]
["RXN-10676",null,"(\"asbC\")","(\"3,4-dihydroxybenzoate-AMP ligase\")","CPD-11474","+","a holo-AsbD protein","-->","a 3,4-DHB-AsbD protein","+","AMP"]
["RXN-9161",null,"(\"ascF\")","(\"CDP-3, 6-dideoxy-D-glycero-L-glycero-4-hexulose-4-reductase\")","CPD-9756","+","NAD(P)H","+","PROTON","-->","CPD-9701","+","NAD(P)+"]
["RXN-10879",null,"(\"AT2G03760\")","(\"brassinosteroid sulfotransferase\")","CPD-11837","+","PAPS","<=>","a 24-epicathasterone sulfate","+","3-5-ADP"]
["RXN-10880",null,"(\"AT2G03760\")","(\"brassinosteroid sulfotransferase\")","CPD-11837","+","PAPS","<=>","CPD-11839","+","3-5-ADP","+","PROTON"]
["RXN-10875",null,"(\"AT2G14920\")","(\"brassinosteroid sulfotransferase\")","CPD-697","+","PAPS","<=>","a brassinolide sulfate","+","3-5-ADP"]
["RXN-11438",null,"(\"AT2G20610\")","(\"alkylthiohydroximate C-S lyase\")","CPD-12391","+","WATER","-->","3-METHYLTHIOPROPYLHYDROXAMIC-ACID","+","L-seryl-glycine"]
["RXN-11442",null,"(\"AT2G20610\")","(\"alkylthiohydroximate C-S lyase\")","CPD-12403","+","WATER","-->","CPDQT-414","+","L-seryl-glycine"]
["RXN-11443",null,"(\"AT2G20610\")","(\"alkylthiohydroximate C-S lyase\")","CPD-12406","+","WATER","-->","CPDQT-415","+","L-seryl-glycine"]
["RXN-12131",null,"(\"AT3G06350\")","(\"shikimate dehydrogenase\")","3-DEHYDRO-SHIKIMATE","+","NADP","-->","3,5-didehydroshikimate","+","NADPH","+","PROTON"]
["RXN-11419",null,"(\"At4g13770\")","(\"CYP83A1 monooxygenase\")","CPDQT-262","+","NADP","-->","CPD-12404","+","NADPH","+","PROTON"]
["RXN-11376",null,"(\"At4G21540\")","(\"sphingoid base kinase / sphinganine kinase\")","a sphingoid base","+","ATP","-->","a sphingoid 1-phosphate","+","ADP","+","PROTON"]
["RXN-11428",null,"(\"AT4G30530\")","(\"phenylacetohydroximoyl-glutathione gamma-glutamyl peptidase\")","CPD-12384","+","WATER","-->","CPD-12385","+","GLT"]
["RXN-12139",null,"(\"AT5G04660\")","(\"CYP77A4\")","LINOLENIC_ACID","+",2,"NADPH","+","OXYGEN-MOLECULE","-->","15,16-epoxyoctadeca-9,12-dienoate","+",2,"NADP","+","WATER"]
["RXNQT-4351",null,"(\"AtNSP1\" \"AtNSP2\" \"AtNSP3\" \"AtNSP4\" \"AtNSP5\")","(\"nitrile-specifier protein\" \"nitrile-specifier protein\" \"nitrile-specifier protein\" \"nitrile-specifier protein\" \"nitrile-specifier protein\")","CPD-1881","-->","INDOLEYL-CPD"]
["RXN-9481",null,"(\"avnA\")","(\"(1'<i>S</i>)-averantin monooxygenase\")","CPD-10163","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10164","+","NADP","+","WATER"]
["RXN-9069",null,"(\"BAA13145\")","(\"L-sorbosone dehydrogenase\" \"L-sorbose dehydrogenase / L-sorbosone dehydrogenase\")","CPD-9056","+","an oxidized electron acceptor","+","WATER","-->","2-keto-L-gulonate","+","a reduced electron acceptor","+","PROTON"]
["R268-RXN",null,"(\"badI\")","(\"2-ketocyclohexanecarboxyl-CoA hydrolase\")","CPD-554","+","WATER","-->","CPD-558","+","PROTON"]
["RXN-905",null,"(\"bbsC\" \"bbsD\")","(\"3-hydroxyacyl-CoA dehydrogenase\")","CARBOXYMETHYL-HYDROXYPHENYLPROPCOA","+","an oxidized electron acceptor","-->","BENZOYLSUCCINYL-COA","+","a reduced electron acceptor"]
["RXN-8788",null,"(\"bchG\")","(\"bacteriochlorophyll <i>a</i> synthase\")","CPD-9066","+","GERANYLGERANYL-PP","+","PROTON","-->","CPD-9088","+","PPI"]
["RXN-8794",null,"(\"bchP\" \"bchP\")","(\"geranylgeranyl-bacteriopheophytin reductase\" \"geranylgeranyl reductase\")","CPD-9098","+","NADPH","+","PROTON","<=>","CPD-9099","+","NADP"]
["RXN-8791",null,"(\"bchP\")","(\"geranylgeranyl reductase\")","CPD-9090","+","NADPH","+","PROTON","-->","CPD-9067","+","NADP"]
["2KETO-3METHYLVALERATE-RXN",null,"(\"bfmBAB\" \"bfmBAA\" \"bfmBB\" \"pdhD\" \"BCKDHB\" \"BCKDHA\" \"DBT\" \"DLD\")","(\"branched-chain &alpha;-keto acid dehydrogenase complex\" \"branched-chain &alpha;-keto acid dehydrogenase complex\")","2-KETO-3-METHYL-VALERATE","+","NAD","+","CO-A","<->","2-methylbutanoyl-CoA","+","NADH","+","CARBON-DIOXIDE"]
["RXN-8697",null,"(\"bmoX\" \"bmoY\" \"bmoZ\" \"bmoB\" \"bmoC\")","(\"soluble butane monooxygenase\")","CPD-8923","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CYCLOHEXANOL","+","NADP","+","WATER"]
["RXN8J2-2",null,"(\"bshB1\" \"bshB2\")","(\"N-acetyl hydrolase\" \"N-acetyl hydrolase\")","malyl-<i>N</i>-acetyl-D-glucosamine","+","WATER","-->","malyl-D-glucosamine","+","ACET"]
["RXN-942",null,"(\"bssA\" \"bssB\" \"bssC\")","(\"benzylsuccinate synthase\")","META-XYLENE","+","FUM","-->","3-METHYLBENZYLSUCCINATE"]
["RXN-12348",null,"(\"BtaB\")","(\"S-adenosylmethionine:diacylgycerolhomoserine-N-methyltransferase\")","a diacylglycerolhomoserine","+",3,"S-ADENOSYLMETHIONINE","-->","a diacylglyceryl-<i>N,N,N</i>-trimethylhomoserine","+",3,"ADENOSYL-HOMO-CYS","+",3,"PROTON"]
["CAIE-RXN",null,"(\"caiE\")","(\"caiE protein\")","CARNITINE-PRE-COFACTOR","<->","CARNITINE-COFACTOR"]
["RXN-12161",null,"(\"canPF\")","(\"PABA:CoA ligase\")","4-aminobenzoate","+","ATP","+","CO-A","-->","PABA -CoA","+","ADP","+","Pi"]
["RXN-8949",null,"(\"carC\")","(\"carbapenem synthase\")","CPD-9371","+","2-KETOGLUTARATE","+","OXYGEN-MOLECULE","-->","CPD-9377","+","SUC","+","CARBON-DIOXIDE","+","WATER"]
["RXN-8709",null,"(\"CASHT\")","(\"serotonin N-hydroxycinnamoyltransferase\")","SEROTONIN","+","CAFFEOYL-COA","-->","CPD-8934","+","CO-A","+","PROTON"]
["RXN-8768",null,"(\"cbiC\")","(\"cobalt-precorrin-8X methylmutase\")","CPD-9045","-->","CPD-9049"]
["RXN-10419",null,"(\"cbzE\")","(\"chlorocatechol 2,3-dioxygenase\")","CPD-9151","+","OXYGEN-MOLECULE","-->","CPD-11210","+","PROTON"]
["RXN-12394",null,"(\"CCD1\")","(\"zeaxanthin dioxygenase / lycopene dioxygenase\")","CPD1F-114","+",2,"OXYGEN-MOLECULE","-->","CPD-7202","+",2,"pseudoionone"]
["RXN-8967",null,"(\"ccl\")","(\"R-citramalyl-CoA lyase\")","CPD-9414","-->","ACETYL-COA","+","PYRUVATE"]
["RXN0-5243",null,"(\"chbF\")","(\"diacetylchitobiose-6-phosphate hydrolase\")","DIACETYLCHITOBIOSE-6-PHOSPHATE","+","WATER","-->","<i>N</i>-acetyl-&beta;-D-glucosamine","+","N-ACETYL-D-GLUCOSAMINE-6-P"]
["RXN-11473",null,"(\"CHS\")","(\"chalcone synthase\")","p-dihydrocoumaroyl-CoA","+",3,"MALONYL-COA","-->","(2<i>S</i>)-naringenin","+",3,"CARBON-DIOXIDE","+",4,"CO-A"]
["RXN-10121",null,"(\"clcA2\")","(\"3-chlorocatechol 1,2-dioxygenase 2\")","CPD-10878","+","OXYGEN-MOLECULE","<=>","CPD-10882","+",2,"PROTON"]
["RXN-11394",null,"(\"CLOA\" \"CloA\")","(\"elymoclavine monooxygenase\" \"elmoclavine monooxygenase\")","CPD-12358","+","OXYGEN-MOLECULE","-->","CPD-12359","+","WATER","+","PROTON"]
["RXN-8836",null,"(\"cnbCa\" \"cnbCb\")","(\"2-aminophenol 1,6-dioxygenase\")","CPD-9158","+","OXYGEN-MOLECULE","-->","CPD-9161","+","PROTON"]
["RXN-8837",null,"(\"cnbD\")","(\"2-aminomuconate semialdehyde dehydrogenase\")","CPD-9161","+","NAD","+","WATER","-->","CPD-9160","+","NADH","+",2,"PROTON"]
["RXN-8844",null,"(\"cnbG\")","(\"2-oxalocrotonate tautomerase\")","(2Z,4E)-5-hydroxyhexa-2,4-dienedioate","<=>","(3<i>Z</i>)-2-oxohex-3-enedioate"]
["RXN-8955",null,"(\"colC\")","(\"GDP-L-colitose synthase\")","CPD-9392","+","NAD(P)H","+","PROTON","-->","CPD-9391","+","NAD(P)+"]
["RXN-11779",null,"(\"CPS/KS\" \"CPS/KS\" \"FCPS/KS\")","(\"ent-kaur-16-ene synthase\" \"<i>ent</i>-kaur-16-ene synthase\" \"<i>ent</i>-kaurene synthase\")","GERANYLGERANYL-PP","+","WATER","-->","ent-16-a-hydroxy-kaurene","+","PPI"]
["RXN-11649",null,"(\"crtC\")","(\"acyclic carotenoid 1,2-hydratase\")","rhodovibrin","<--","anhydrorhodovibrin","+","WATER"]
["RXN-10644",null,"(\"cruA\")","(\"1-hydroxylycopene cyclase\")","CPD-11447","+","an oxidized electron acceptor","-->","CPD-11446","+","a reduced electron acceptor"]
["RXN-10652",null,"(\"cruH\")","(\"renierapurpurin hydroxylase\")","CPD-11460","+","WATER","-->","CPD-11461","+",2,"PROTON"]
["RXN0-6676",null,"(\"curA\")","(\"NADPH-dependent curcumin/dihydrocurcumin reductase\")","CPD-6602","+","NADPH","+","PROTON","-->","dihydrocurcumin","+","NADP"]
["RXN0-6677",null,"(\"curA\")","(\"NADPH-dependent curcumin/dihydrocurcumin reductase\")","dihydrocurcumin","+","NADPH","+","PROTON","-->","tetrahydrocurcumin","+","NADP"]
["RXN-4464",null,"(\"CYP704B1\")","(\"long-chain fatty acid &omega;-hydroxylase\")","a fatty acid","+",2,"NADPH","+","OXYGEN-MOLECULE","-->","a &omega;-hydroxy fatty acid","+",2,"NADP","+","WATER"]
["RXN-11541",null,"(\"CYP734A1\")","(\"castasterone C-26 hydroxylase / brassinolide C-26 hydroxylase\")","CPD-697","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","26-hydroxybrassinolide","+","an oxidized electron acceptor","+","WATER"]
["RXN-9640",null,"(\"CYP79D1\" \"CYP79D2\")","(\"valine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\")","CPD-10273","-->","CPD-10274"]
["RXN-5066",null,"(\"CYP79D3\" \"CYP79D4\")","(\"isoleucine <i>N</i>-monooxygenase (oxime forming)\" \"valine <i>N</i>-monooxygenase (oxime forming)\")","2-METHYLPROPANAL-OXIME","-->","CPD-4861"]
["RXN-11536",null,"(\"CYP85A1\" \"CYP85A2\")","(\"brassinolide synthase\" \"brassinosteroid-6-oxidase\")","CPD-715","+","NADP","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-716","+","NADPH","+","WATER"]
["RXN-7650",null,"(\"CYP93B2\")","(\"flavone synthase II\")","(2<i>S</i>)-naringenin","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-431","+","NADP","+",2,"WATER"]
["RXN3DJ-11100",null,"(\"Degs2\")","(\"degenerative spermatocyte homolog 2 (Drosophila), lipid desaturase\")","a dihydroceramide","-->","a ceramide","+",2,"PROTON"]
["RXN-8800",null,"(\"deoA\")","(\"AMP phosphorylase\")","AMP","+","Pi","-->","RIBOSE-15-BISPHOSPHATE","+","ADENINE"]
["RXN-10890",null,"(\"desA\")","(\"syringate <i>O</i>-demethylase\")","CPD-8486","+","THF","-->","CPD-721","+","5-METHYL-THF"]
["RXN-9374",null,"(\"dhbB\" \"dhbE\" \"dhbF\")","(\"bacillibactin synthase multienzyme complex\")",3,"2-3-DIHYDROXYBENZOATE","+",3,"GLY","+",3,"THR","+",6,"ATP","-->","CPD-9984","+",6,"PPI","+",6,"AMP","+",3,"WATER","+",3,"PROTON"]
["RXN-12045",null,"(\"Dio1\" \"DIO3\")","(\"type III iododthyronine deiodinase\" \"type I iodothyronine deiodinase\")","3,3',5-triiodothyronamine","+","a reduced electron acceptor","-->","3,3'-diiodothyronamine","+","an oxidized electron acceptor","+","CPD-387","+","PROTON"]
["RXN-12052",null,"(\"Dio1\" \"DIO3\")","(\"type III iododthyronine deiodinase\" \"type I iodothyronine deiodinase\")","3,5-diiodothyronamine","+","a reduced electron acceptor","-->","CPD-11405","+","an oxidized electron acceptor","+","CPD-387","+","PROTON"]
["RXN-12048",null,"(\"DIO3\")","(\"type III iododthyronine deiodinase\")","3,3'-diiodothyronamine","+","a reduced electron acceptor","-->","3'-iodothyronamine","+","an oxidized electron acceptor","+","CPD-387","+","PROTON"]
["2OXOGLUTARATEDEH-RXN",null,"(\"DLD\" \"DLST\" \"OGDH\" \"sucA\" \"sucB\" \"lpd\")","(\"2-oxoglutarate dehydrogenase complex\" \"2-ketoglutarate dehydrogenase complex\")","2-KETOGLUTARATE","+","NAD","+","CO-A","-->","SUC-COA","+","CARBON-DIOXIDE","+","NADH"]
["RXN-8824",null,"(\"dntG\")","(\"DMOHA isomerase/4-hydroxy-2-keto-5-methyl-6-oxo-3-hexenoate hydrolase\")","CPD-9137","+","WATER","-->","methylmalonate semialdehyde","+","PYRUVATE","+","PROTON"]
["RXN-5041",null,"(\"dpaA\" \"dpaB\")","(\"dipicolinate synthase\")","(<i>S</i>)-2,3-dihydrodipicolinate","+","NAD","-->","CPD-4841","+","NADH","+","PROTON"]
["DISULFOXRED-RXN",null,"(\"dsbG\" \"dsbC\" \"dsbA\")","(\"protein disulfide oxidoreductase\" \"protein disulfide isomerase / protein disulfide oxidoreductase\" \"periplasmic protein disulfide isomerase / protein disulfide oxidoreductase\")","a protein with reduced sulfide groups","<->","a protein with oxidized disulfide bonds"]
["RXN0-1281",null,"(\"dusC\" \"dusB\" \"dusA\")","(\"tRNA-dihydrouridine synthase A\" \"tRNA dihydrouridine synthase\" \"tRNA dihydrouridine synthase\")","a tRNA","-->","tRNA containing 5,6-dihydrouridine"]
["RXN-4802",null,"(\"EAH\")","(\"5-<i>epi</i>-aristolochene-1,3-dihydroxylase\")","(+)-5-<i>epi</i>-aristolochene","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4662","+","NADP","+","WATER"]
["RXN-4804",null,"(\"EAH\")","(\"5-<i>epi</i>-aristolochene-1,3-dihydroxylase\")","CPD-4662","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-4661","+","NADP","+","WATER"]
["RXN-12794",null,"(\"efd1\")","(\"&Delta;8 fatty acid desaturase\")","eicosatrienoate","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","-->","CPD-8121","+","an oxidized electron acceptor","+",2,"WATER"]
["ENTMULTI-RXN",null,"(\"entB\" \"entD\" \"entF\" \"entE\")","(\"enterobactin synthase multienzyme complex\")",3,"SER","+",3,"2-3-DIHYDROXYBENZOATE","+",6,"ATP","<->","ENTEROBACTIN","+",6,"AMP","+",6,"PPI","+",3,"PROTON"]
["RXN3O-218",null,"(\"ERG3\")","(\"C-5 sterol desaturase\")","EPISTEROL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","572428-ERGOSTATRIENOL","+","NADP","+",2,"WATER"]
["RXN3O-227",null,"(\"ERG5\")","(\"C-22 sterol desaturase\")","572428-ERGOSTATRIENOL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","57222428-ERGOSTATETRAENOL","+","NADP","+",2,"WATER"]
["RXN-8392",null,"(\"FAD2-1\")","(\"trans-&Delta;12-oleic acid desaturase\")","OLEATE-CPD","-->","CPD-8203","+",2,"PROTON"]
["RXN-12797",null,"(\"Fad4\" \"des1\")","(\"&Delta;4-desaturase\" \"&Delta;4-desaturase\")","docosapentaenoate","+","a reduced electron acceptor","+","OXYGEN-MOLECULE","<=>","CPD-10244","+","an oxidized electron acceptor","+",2,"WATER"]
["RXN-2882",null,"(\"fae\")","(\"formaldehyde-activating enzyme\")","FORMALDEHYDE","+","THMPT","-->","METHYLENETETRAHYDROMETHANOPTERIN","+","WATER"]
["RXN-1144",null,"(\"FAH1\")","(\"ferulate 5-hydroxylase\")","CONIFERYL-ALCOHOL","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","<=>","5-HYDROXY-CONIFERYL-ALCOHOL","+","NADP","+","WATER"]
["RXN-4444",null,"(\"fao1\" \"fao2\" \"AtFAO3\")","(\"long-chain-alcohol oxidase [multifunctional]\" \"&omega;-hydroxy fatty acid oxidase / long-chain fatty alcohol oxidase\" \"&omega;-hydroxy fatty acid oxidase / long-chain fatty alcohol oxidase\")","a fatty alcohol","+","OXYGEN-MOLECULE","-->","a fatty aldehyde","+","HYDROGEN-PEROXIDE"]
["RXN-9344",null,"(\"FAR\")","(\"fatty acyl-CoA reductase\")","a long-chain acyl-CoA","+","NADPH","+",2,"PROTON","+",2,"PROTON","-->","a long-chain alcohol","+","NADP","+","CO-A","+","PROTON"]
["RXN0-1661",null,"(\"fes\")","(\"enterochelin esterase\")","ENTEROBACTIN","+",3,"WATER","-->",3,"<i>N</i>-(2,3-dihydroxybenzoyl)-L-serine","+",3,"PROTON"]
["RXN0-6938",null,"(\"fes\")","(\"enterochelin esterase\")","FERRIC-ENTEROBACTIN-COMPLEX","+","WATER","-->","ferric (2,3-dihydroxybenzoylserine)<sub>3</sub>"]
["RXN-9383",null,"(\"fkbM\")","(\"31-<i>O</i>-demethyl-FK506 methyltransferase\")","CPD-10014","+","S-ADENOSYLMETHIONINE","<=>","CPD-10016","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-12670",null,"(\"Fox2\")","(\"multifunctional hydratase-dehydrogenase-epimerase\")","<i>trans</i>-oct-2-enoyl-CoA","+","NAD","+","WATER","-->","CPD0-2106","+","NADH","+","PROTON"]
["DARABALDOL-RXN",null,"(\"fucA\")","(\"L-fuculose-phosphate aldolase\")","D-RIBULOSE-1-P","<->","GLYCOLALDEHYDE","+","DIHYDROXY-ACETONE-PHOSPHATE"]
["DARABKIN-RXN",null,"(\"fucK\")","(\"L-fuculokinase\")","D-RIBULOSE","+","ATP","-->","D-RIBULOSE-1-P","+","ADP","+","PROTON"]
["RXN-10823",null,"(\"gabD1\")","(\"NAD(P)+-dependent succinate semialdehyde dehydrogenase\")","CPD-11726","+","NAD(P)+","+","WATER","-->","CPD-11727","+","NAD(P)H","+",2,"PROTON"]
["RXN-11382",null,"(\"GLD1\")","(\"L-glyceraldehyde reductase\")","L-GLYCERALDEHYDE","+","NADPH","+","PROTON","-->","GLYCEROL","+","NADP"]
["RXN-6321",null,"(\"glyA\")","(\"serine hydroxymethyltransferase\" \"serine hydroxymethyltransferase\")","5-10-METHENYL-THF","+","WATER","-->","5-FORMYL-THF","+","PROTON"]
["RXN0-5240",null,"(\"glyA\")","(\"serine hydroxymethyltransferase\")","D-ALANINE","+","PYRIDOXAL_PHOSPHATE","<->","PYRUVATE","+","PYRIDOXAMINE-5P"]
["RXNQT-4338",null,"(\"GS-OX1\" \"GS-OX2\" \"GS-OX3\" \"GS-OX4\" \"GS-OX5\")","(\"glucosinolate S-oxygenase\" \"glucosinolate S-oxygenase\" \"glucosinolate S-oxygenase\" \"glucosinolate S-oxygenase\" \"glucosinolate S-oxygenase\")","CPDQT-300","-->","CPDQT-299"]
["RXN0-6549",null,"(\"gstB\")","(\"glutathione S-transferase B\")","BROMOACETATE","+","GLUTATHIONE","<=>","glutathione-S-acetate","+","BR-","+","PROTON"]
["RXN-11801",null,"(\"gumG\")","(\"&beta;-D-mannose-(1,4)-&beta;-D-glucoronate-(1,2)-&alpha;-<i>N</i>-acetyl-D-mannosyl-(1,3)-&beta;-D-glucosyl-(1,4)-&alpha;-D-glucosyl-diphosphoundecaprenol mannosyl acetylase\")","D-Man-&beta;-(1","-->","4)-GlcA-&beta;-(1","-->","2)-6-<i>O</i>-acetyl-D-Man-&alpha;-(1","-->","3)-D-Glc-&beta;-(1","-->","4)-D-Glc-&alpha;-1-diphospho-<i>ditrans,octacis</i>-undecaprenol","+","ACETYL-COA","-->","<i>N</i>-acetyl-&beta;-D-mannosyl-(1,4)-&beta;-D-glucoronate-(1,2)-&alpha;-<i>N</i>-acetyl-D-mannosyl-(1,3)-&beta;-D-glucosyl-(1,4)-&alpha;-D-glucosyl-diphosphoundecaprenol","+","CO-A"]
["RXN1G-127",null,"(\"hadA\" \"hadB\")","(\"hadAB\")","a cis,cis-delta11,23-3-hydroxyC42:2-[acp]","-->","a trans-delta2-cis,cis-delta11,23-C42:3-[acp]","+","WATER"]
["RXN1G-188",null,"(\"hadA\" \"hadB\")","(\"hadAB\")","a cis-delta11-3-hydroxyC30:1-[acp]","-->","a trans-delta2-cis-delta11-C30:2-[acp]","+","WATER"]
["RXN1G-355",null,"(\"hadA\" \"hadB\")","(\"hadAB\")","a cis-delta21-3-hydroxyC40:1-[acp]","-->","a trans-delta2-cis-delta21-C40:2-[acp]","+","WATER"]
["RXN1G-294",null,"(\"hadB\" \"hadC\")","(\"hadBC\")","a cis,cis-delta13,25-3-hydroxyC44:2-[acp]","-->","a trans-delta2-cis,cis-delta13,25-C44:3-[acp]","+","WATER"]
["RXN1G-1081",null,"(\"hadB\" \"hadC\")","(\"hadBC\")","a cis,cis-delta13,31-3-hydroxyC50:2-[acp]","-->","a trans-delta2-cis,cis-delta13,31-C50:3-[acp]","+","WATER"]
["RXN1G-1004",null,"(\"hadB\" \"hadC\")","(\"hadBC\")","a cis,cis-delta19,31-3-hydroxyC50:2-[acp]","-->","a trans-delta2-cis,cis-delta19,31-C50:3-[acp]","+","WATER"]
["RXN-3462",null,"(\"hao\")","(\"hydroxylamine oxidoreductase\" \"hydroxylamine oxidoreductase\")","NITRITE","+","a reduced electron acceptor","+",3,"PROTON","<->","HYDROXYLAMINE","+","an oxidized electron acceptor","+","WATER"]
["RXN-5502",null,"(\"HIDM\")","(\"2,7,5-trihydroxy-4'-methoxyisoflavanone dehydratase [multifunctional]\")","CPD-5421","-->","BIOCHANIN-A","+","WATER"]
["TRANS-RXN-189",null,"(\"HKT1\")","(\"sodium transporter\")","Na+<sub>[in]</sub>","-->","Na+<sub>[out]</sub>"]
["RXN-11729",null,"(\"hpsP\")","(\"(<i>R</i>)-sulfopropanediol 2-dehydrogenase\")","2-oxo-3-hydroxy-propane-1-sulfonate","+","NADH","+","PROTON","-->","(<i>R</i>)-2,3-dihydroxypropane-1-sulfonate","+","NAD"]
["TRANS-RXN-172",null,"(\"HvYS1\" \"YS1\")","(\"Fe(III)-PS transporter\" \"Fe(III)-phytosiderophore transporter\")","Fe(III)-PS<sub>[extracellular space]</sub>","-->","Fe(III)-PS<sub>[cytosol]</sub>"]
["RXN-9073",null,"(\"Hyp-1\")","(\"phenolic oxidative coupling protein\")","CPD-9561","-->","CPD-9562","+",2,"PROTON"]
["RXN-11624",null,"(\"hypC\")","(\"anthrone oxidase\")","norsolorinate anthrone","+","OXYGEN-MOLECULE","-->","CPD-10162","+","WATER"]
["RXN-8942",null,"(\"ipuF\")","(\"&gamma;-glutamyl-L-1-hydroxyisopropylamide hydrolase\")","CPD-9373","+","WATER","-->","CPD-9374","+","GLT"]
["RXN-12621",null,"(\"iscS\")","(\"cysteine desulfurase\")","an [L-cysteine desulfurase]-S-sulfanyl-L-cysteine","+","a carboxy-adenylated-[ThiS sulfur-carrier protein]","-->","a thiocarboxy-adenylated-[ThiS-Protein]","+","an L-cysteine desulfurase","+","AMP"]
["RXN-11981",null,"(\"jadF\")","(\"JadF dehydratase\")","UWM6","-->","prejadomycin","+","WATER"]
["RXN-11982",null,"(\"jadH\")","(\"JadH monooxygenase/dehydratase\")","prejadomycin","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","-->","8-methyltetraphene-1,5,6,11,12-pentol","+","NAD(P)+","+",2,"WATER"]
["RXN-8391",null,"(\"KAS I\")","(\"&beta;-ketoacyl-[acp] synthetase I\")","a &Delta;4-hexadecenoyl-[acp]","+","a malonyl-[acp]","-->","a 3-oxo-petroslinoyl-[acp]","+","a holo-[acp]","+","CARBON-DIOXIDE"]
["RXN-1026",null,"(\"KCS1\" \"CER6\" \"FAE1\")","(\"fatty acid elongase\" \"fatty acid elongase\" \"fatty acid elongase\")","a long-chain acyl-CoA","+","MALONYL-COA","<=>","a long-chain acyl-CoA","+","CARBON-DIOXIDE","+","CO-A"]
["RXN-8193",null,"(\"Keto1\")","(\"carotenoid 4-hydroxylase / carotenoid 3,4-desaturase\")","CPD-7853","-->","CPD-7854","+",4,"PROTON"]
["RXN-8195",null,"(\"Keto1\")","(\"carotenoid 4-hydroxylase / carotenoid 3,4-desaturase\")","CPD-7856","+",2,"WATER","-->","CPD-7854","+",4,"PROTON"]
["RXN3O-328",null,"(\"LAG1\" \"LAC1\")","(\"ceramide synthase\" \"ceramide synthase\")","PHYTOSPINGOSINE","+","an aldehyde","-->","a phytoceramide","+",3,"PROTON"]
["RXN-12234",null,"(\"legC\")","(\"PLP-dependent GDP-4-amino-4,6-dideoxy-&alpha;-D-<i>N</i>-acetylglucosamine aminotransferase\")","GDP-2-acetamido-2,6-dideoxy-&alpha;-D-<i>xylo</i>-hexos-4-ulose","+","GLT","-->","GDP-4-amino-4,6-dideoxy-&alpha;-D-<i>N</i>-acetylglucosamine","+","2-KETOGLUTARATE"]
["RXN-7745",null,"(\"leuB\" \"MJ0720\")","(\"methylmalate dehydrogenase / 3-isopropylmalate dehydrogenase\" \"&beta;-isopropylmalate dehydrogenase\")","CPD-7066","+","NAD","-->","2-OXOBUTANOATE","+","CARBON-DIOXIDE","+","NADH"]
["RXN-11525",null,"(\"LFS\")","(\"lachrymatory factor synthase\")",2,"phenylmethanesulfenate","-->","petivericin","+","WATER"]
["RXN-11381",null,"(\"LGA1\")","(\"2-keto-3-deoxy-L-galactonate aldolase\")","CPD-12349","<->","L-GLYCERALDEHYDE","+","PYRUVATE"]
["RXN-10902",null,"(\"ligF\")","(\"LigF &beta;-etherase\")","CPD-11871","+","GLUTATHIONE","-->","CPD-11866","+","CPD-400"]
["RXN-10901",null,"(\"ligN\" \"ligL\")","(\"GGE dehydrogenase\" \"GGE dehydrogenase\")","CPD-11870","+","NAD","-->","CPD-11871","+","NADH","+","PROTON"]
["RXN-10897",null,"(\"ligW\" \"ligW2\")","(\"5-carboxyvanillate decarboxylase\" \"5-carboxyvanillate decarboxylase\")","CPD-11853","+","PROTON","-->","VANILLATE","+","CARBON-DIOXIDE"]
["RXN-9400",null,"(\"limC\")","(\"DCPIP-dependent alcohol dehydrogenase\")","CPD-10051","+","oxidized DCPIP","-->","CPD-1089","+","reduced DCPIP","+","PROTON"]
["LIND-RXN",null,"(\"linD\")","(\"2,5-dichlorohydroquinone reductive dechlorinase\")","25-DICHLOROHYDROQUINONE","+",2,"GLUTATHIONE","<->","CHLOROHYDROQUINONE","+","OXIDIZED-GLUTATHIONE","+","CL-","+","PROTON"]
["RXN-4314",null,"(\"LOG\")","(\"<i>trans</i>-zeatin riboside monophosphate phosphoribohydrolase [multifunctional]\")","CPD-4206","+","WATER","-->","CPD-4210","+","RIBOSE-5P"]
["TRANS-RXN-206",null,"(\"LPE1\")","(\"leaf permease\")","xanthine<sub>[extracellular space]</sub>","+","H+<sub>[extracellular space]</sub>","-->","xanthine<sub>[cytosol]</sub>","+","H+<sub>[cytosol]</sub>"]
["RXN1G-808",null,"(\"lpqX\")","(\"lpqX\")","CPD1G-105","+","TREHALOSE-6P","-->","CPD1G-771","+","CPD1G-69"]
["RXN-11399",null,"(\"LPS\")","(\"D-lysergyl-peptide-synthetase\" \"D-lysergyl-peptide-synthetase\")","CPD-12364","+","L-ALPHA-ALANINE","+","PHE","+","PRO","-->","CPD-12363","+",3,"WATER","+","PROTON"]
["RXN-5184",null,"(\"lysJ\")","(\"<i>N<sup>2</sup></i>-acetyl-&alpha;-aminoadipate semialdehyde transaminase\")","N-ACETYL-AAA-SEMIALDEHYDE","+","GLT","<->","N-ACETYL-L-LYSINE","+","2-KETOGLUTARATE"]
["RXN-5185",null,"(\"lysK\")","(\"<i>N<sup>2</sup></i>-acetyl-L-lysine deacetylase\")","N-ACETYL-L-LYSINE","+","WATER","<->","LYS","+","ACET"]
["MALTODEG-RXN",null,"(\"malQ\")","(\"amylomaltase\")","MALTOHEXAOSE","+","&beta;-maltose","<->","CPD0-1133","+","GLC"]
["RXN-8961",null,"(\"mcl1\" \"mclA\" \"mcl\")","(\"&beta;-methylmalyl-CoA lyase\" \"&beta;-methylmalyl CoA lyase / L-malyl CoA lyase\" \"&beta;-methylmalyl-CoA lyase / malyl-CoA lyase\")","CPD-9409","<->","GLYOX","+","PROPIONYL-COA"]
["RXN-12168",null,"(\"mct\")","(\"mesaconate:succinyl-CoA CoA transferase\")","MESACONATE","+","SUC-COA","-->","CPD-9408","+","SUC"]
["RXN-7569",null,"(\"menG\")","(\"2-phytyl-1,4-naphthoquinone methyltransferase\")","demethylphylloquinol","+","S-ADENOSYLMETHIONINE","-->","phylloquinol","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-10068",null,"(\"MJ0044\")","(\"isopentenyl phosphate kinase\")","CPD-10818","+","ATP","-->","DELTA3-ISOPENTENYL-PP","+","ADP"]
["RXN0-2522",null,"(\"mngA\")","(\"2-<I>O</I>-&alpha;-mannosyl-D-glycerate transporting phosphotransferase system\")","phospho<i>enol</i>pyruvate","+","2-<i>O</i>-&alpha;-mannosyl-D-glycerate<sub>[periplasmic space]</sub>","-->","2-<I>O</I>-(6-phospho-&alpha;-D-mannosyl)-D-glycerate<sub>[cytosol]</sub>","+","PYRUVATE"]
["RXN-9487",null,"(\"moxY\")","(\"versiconal hemiacetal acetate synthase\")","CPD-10168","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10170","+","NADP","+","WATER"]
["RXN-9492",null,"(\"moxY\")","(\"versiconal hemiacetal acetate synthase\")","CPD-10169","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10172","+","NADP","+","WATER"]
["RXN-12357",null,"(\"mptB\")","(\"7,8-dihydro-D-neopterin 2',3'-cyclic phosphate phosphodiesterase\")","CPD-10812","+","WATER","-->","7,8-dihydroneopterin 2'-phosphate","+","PROTON"]
["RXN-9092",null,"(\"Msed_1422\")","(\"4-hydroxybutyryl-CoA synthetase (AMP-forming)\")","4-HYDROXY-BUTYRATE","+","ATP","+","CO-A","-->","4-HYDROXY-BUTYRYL-COA","+","AMP","+","PPI"]
["RXN-10935",null,"(\"MTH1026\")","(\"archaetidylserine decarboxylase\")","CPD-10741","+","PROTON","-->","CPD-11919","+","CARBON-DIOXIDE"]
["RXN-9996",null,"(\"MTH1027\")","(\"archaetidylserine synthase\")","CPD-10740","+","SER","-->","CPD-10741","+","CMP","+","PROTON"]
["RXN-8132",null,"(\"mtqB\")","(\"tetramethylammonium methyltransferase\")","CPD-7679","+","a [Co(I) tetramethylammonium-specific corrinoid protein]","-->","a [methyl-(Co(III) tetramethylammonium-specific corrinoid protein]","+","TRIMETHYLAMINE"]
["RXN-8128",null,"(\"mtsA\")","(\"methylthiol:coenzyme M methyltransferase\")","CPD-7671","+","a [Co(I) methylated--thiol-specific corrinoid protein]","-->","a [methyl-Co(III) methylated-thiol-specific corrinoid protein]","+","CPD-846"]
["RXN0-2625",null,"(\"mutL\" \"mutS\" \"mutH\")","(\"MutHLS complex, methyl-directed mismatch repair\")","CPD-8199","<=>","CPD-8200"]
["MVHMETH-RXN",null,"(\"mvhA\" \"mvhD\" \"mvhG\")","(\"methyl viologen-reducing hydrogenase\")",2,"H+<SUB>[in]</SUB>","+",2,"e-","<->","H<SUB>2</SUB><SUB>[in]</SUB>"]
["TRANS-RXN-208",null,"(\"NAT1\" \"NAT2\" \"NAT3\" \"NAT4\" \"NAT5\" \"NAT6\" \"NAT7\" \"NAT8\" \"NAT 9\" \"NAT 10\" \"NAT 11\" \"NAT 12\")","(\"nucleobase ascorbate transporter\" \"nucleobase ascorbate transporter\" \"nucelobase ascorbate transporter\" \"nucleobase ascorbate transporter\" \"nucleobase ascorbate transporter\" \"nucleobase ascorbate transporter\" \"nucleobase ascorbate transporter\" \"nucleobase ascorbate transporter\" \"nucleobase ascorbate transporter\" \"nucleobase ascorbate transporter\" \"nucleobase ascorbate transporter\" \"nucleobase ascorbate transporter\")","L-ascorbate<sub>[extracellular space]</sub>","+","H+<sub>[extracellular space]</sub>","-->","L-ascorbate<sub>[cytosol]</sub>","+","H+<sub>[cytosol]</sub>"]
["RXN-12587",null,"(\"NFS1\" \"iscS\")","(\"cysteine desulfurase\" \"cysteine desulfurase, mitochondrial\")","an [L-cysteine desulfurase]-S-sulfanyl-L-cysteine","+","a sulfur acceptor","-->","an L-cysteine desulfurase","+","<i>S</i>-sulfanyl-[acceptor]"]
["RXN-10922",null,"(\"nokA\" \"staO\")","(\"L-amino acid oxidase\" \"L-amino acid oxidase\")","TRP","+","OXYGEN-MOLECULE","-->","CPD-11890","+","HYDROGEN-PEROXIDE","+","PROTON"]
["RXN-10923",null,"(\"nokB\" \"staD\")","(\"chromopyrrolate synthase\" \"chromopyrrolic acid synthase\")",2,"CPD-11890","-->","CPD-11786","+","AMMONIA","+",2,"PROTON"]
["RXN-9480",null,"(\"nor-1\")","(\"norsolorinate ketoreductase\")","CPD-10162","+","NAD(P)H","+","PROTON","<->","CPD-10163","+","NAD(P)+"]
["RIBONUCLEOSIDE-TRIP-REDUCT-RXN",null,"(\"nrdD\")","(\"ribonucleoside-triphosphate reductase\")","a reduced flavodoxin","+","a ribonucleoside triphosphate","<=>","an oxidized flavodoxin","+","a deoxyribonucleoside triphosphate","+","WATER"]
["RXN-5481",null,"(\"NRS/ER\")","(\"nucleotide rhamnose synthase\")","CPD-663","+","NADPH","+","PROTON","-->","UDP-L-RHAMNOSE","+","NADP"]
["RXN-5461",null,"(\"NRS/ER\")","(\"nucleotide rhamnose synthase\")","dTDP-4-dehydro-6-deoxy-&alpha;-D-glucose","+","NADPH","+","PROTON","-->","DTDP-RHAMNOSE","+","NADP"]
["RXN0-5108",null,"(\"nudK\")","(\"GDP-mannose hydrolase\")","GDP-MANNOSE","+","WATER","<=>","GMP","+","MANNOSE-1P","+",2,"PROTON"]
["RXN-9502",null,"(\"ordA\")","(\"8-<i>O</i>-methylsterigmatocystin monooxygenase [multifunctional]\")","CPD-4588","+",2,"NADPH","+",2,"OXYGEN-MOLECULE","+",2,"PROTON","-->","CPD-10177","+",2,"NADP","+","CARBON-DIOXIDE","+","METOH","+","WATER"]
["RXN-8502",null,"(\"OsHPL1\" \"OsHPL2\")","(\"9/13-hydroperoxide lyase\" \"9/13-hydroperoxide lyase\")","(9S,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate","-->","CPD-8686","+","CPD-8684"]
["RXN-8503",null,"(\"OsHPL1\" \"OsHPL2\")","(\"9/13-hydroperoxide lyase\" \"9/13-hydroperoxide lyase\")","(9S,10E,12Z,15Z)-9-hydroperoxy-10,12,15-octadecadienoate","-->","CPD-8686","+","CPD-8685"]
["RXN0-5065",null,"(\"paaI\")","(\"hydroxyphenylacetyl-CoA thioesterase\")","34-DIHYDROXYPHENYLACETYL-COA","+","WATER","<=>","CPD-782","+","CO-A","+","PROTON"]
["RXN-4822",null,"(\"patA\")","(\"acetyl-diaminopimelate aminotransferase\")","N-ACETYL-L-2-AMINO-6-OXO-PIMELATE","+","GLT","-->","CPD-1771","+","2-KETOGLUTARATE"]
["RXN-11125",null,"(\"pchE\")","(\"PchE\")","CPD-12085","+","a PchE NRPS protein","-->","a PchE NRPS protein loaded with L-cysteine","+","AMP"]
["RXN-11115",null,"(\"pchE\")","(\"PchE\")","CYS","+","ATP","-->","CPD-12085","+","PPI"]
["RXN-11114",null,"(\"pchG\" \"pchF\" \"pchE\" \"pchD\")","(\"pyochelin synthase complex\")","CPD-110","+",2,"CYS","+","S-ADENOSYLMETHIONINE","+","NADPH","<=>","CPD-9992","+","ADENOSYL-HOMO-CYS","+","NADP","+",4,"WATER"]
["RXN-11",null,"(\"PCS\")","(\"pentaketide chromone synthase\")",5,"MALONYL-COA","+",5,"PROTON","-->","CPD-0","+",5,"CARBON-DIOXIDE","+",5,"CO-A","+","WATER"]
["RXNQT-4359",null,"(\"PEN2\")","(\"myrosinase\")","4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE","+","WATER","-->","CPDQT-432","+","GLC","+","PROTON"]
["RXN-1444",null,"(\"PEN2\")","(\"myrosinase\")","CPD-1863","+","WATER","-->","CPD-1881","+","GLC","+","PROTON"]
["RXN-11639",null,"(\"pgsA1\")","(\"phosphatidylinositol phosphate synthase\")","1-L-MYO-INOSITOL-1-P","+","a CDP-diacylglycerol","-->","a 1-phosphatidyl-1D-myo-inositol 3-phosphate","+","CMP","+","PROTON"]
["RXN0-6733",null,"(\"phnM\")","(\"RPnTP hydrolase\")","&alpha;-D-ribose-1-methylphosphonate-5-triphosphate","+","WATER","-->","&alpha;-D-ribose-1-methylphosphonate-5-phosphate","+","PPI","+","PROTON"]
["RXN-10834",null,"(\"phpF\")","(\"phosphonoformate--CTP cytidylyltransferase\")","CPD-11735","+","CTP","-->","CPD-11737","+","PPI","+","PROTON"]
["RXN-10833",null,"(\"phpG\")","(\"CMP-5'-phosphonoformate--3-phosphoglycerate phosphonoformyl transferase\")","CPD-11737","+","G3P","+","WATER","-->","CPD-11738","+","CMP","+","Pi","+","PROTON"]
["RXN-11284",null,"(\"PHS1\")","(\"&beta;-phellandrene synthase 1\")","CPD-12216","-->","CPD-4892","+","PPI"]
["RXN-12020",null,"(\"phzG\")","(\"PhzG\")","(1R)-1,2,10,10a-tetrahydrophenazine-1-carboxylate","+",2,"an oxidized electron acceptor","-->","CPD-9522","+",2,"a reduced electron acceptor"]
["RXN-11197",null,"(\"plasmepsin-4\" \"hap\" \"falcipain-2\" \"falcipain-2'\" \"falcipain-3\")","(\"falcipain-3\" \"falcipain-2'\" \"falcipain 2\" \"histo-aspartic protease\" \"plasmepsin 4\")","a globin fragment","-->","a large peptide (>20 AA)"]
["RXN-12945",null,"(\"plqA\")","(\"4-hydroxybenzoate-nonaprenyl transferase\" \"4-hydroxybenzoate polyprenyltransferase\")","4-hydroxybenzoate","+","SOLANESYL-PYROPHOSPHATE","-->","NONAPRENYL-4-HYDROXYBENZOATE","+","PPI"]
["RXN-11965",null,"(\"pnpA\")","(\"4-nitrocatechol monooxygenase\")","CPD-158","+","NAD(P)H","+","OXYGEN-MOLECULE","<=>","HYDROXYBENZOQUINONE","+","NITRITE","+","NAD(P)+","+","WATER","+","PROTON"]
["RXN-8346",null,"(\"PPDES5\")","(\"&Delta;5 desaturase\")","CPD-8120","-->","ARACHIDONIC_ACID","+",2,"PROTON"]
["RXN-11177",null,"(\"pqqF\")","(\"PqqF endopeptidase\")","a PqqA peptide with linked Glu-Tyr residues","+",4,"WATER","-->","CPD-12135","+","a tripeptide","+","a cleaved PqqA peptide N-terminus","+","a cleaved PqqA peptide C-terminus"]
["RXN-11850",null,"(\"pqsD\")","(\"4-hydroxy-2(1<i>H</i>)-quinolone synthase\")","2-AMINOBENZOYL-COA","+","MALONYL-COA","+","PROTON","-->","4-hydroxy-2(1<i>H</i>)-quinolone","+","CARBON-DIOXIDE","+",2,"CO-A"]
["RXN0-1241",null,"(\"prmB\" \"prmC\")","(\"protein-(glutamine-N5) methyltransferase\" \"protein-glutamine N-methyltransferase\")","S-ADENOSYLMETHIONINE","+","a [protein]-L-glutamine","-->","ADENOSYL-HOMO-CYS","+","a [protein]-N<sup>5</sup>-methyl-L-glutamine","+","PROTON"]
["RXN-924",null,"(\"PsaO\" \"PsaN\" \"PsaL\" \"PsaK\" \"psaJ\" \"PsaI\" \"PsaH\" \"PsaG\" \"PsaF\" \"PsaE\" \"PsaD\" \"psaC\" \"psaB\" \"psaA\")","(\"photosystem I\")",2,"NADP+<SUB>[in]</SUB>","+",2,"H+<SUB>[in]</SUB>","+",4,"e-","-->",2,"NADPH<SUB>[in]</SUB>"]
["RXN-11609",null,"(\"Psyr2584\")","(\"achromobactin synthetase protein D\")","CIT","+","ATP","+","ETHANOL-AMINE","-->","<i>O</i>-citryl-ethanolamine","+","AMP","+","PPI"]
["RXN-11610",null,"(\"Psyr2587\")","(\"achromobactin synthetase protein C\")","<i>O</i>-citryl-ethanolamine","+","ATP","+","CPD-470","-->","diaminobutyryl-citryl-ethanolamine","+","AMP","+","PPI","+","PROTON"]
["RXN-12231",null,"(\"ptmE\")","(\"glucosamine-1-phosphate guanylyltransferase\")","GLUCOSAMINE-1P","+","GTP","+","PROTON","-->","GDP-D-glucosamine","+","PPI"]
["RXN-11007",null,"(\"pubB\" \"alcB\")","(\"hydroxyputrescine acyl transferase\" \"hydroxyputrescine acyl transferase\")","CPD-11963","+","SUC-COA","+","PROTON","-->","CPD-11964","+","CO-A"]
["TRANS-RXN-198",null,"(\"pup1\")","(\"purine permease\")","adenine<sub>[extracellular space]</sub>","+","H+<sub>[extracellular space]</sub>","-->","adenine<sub>[cytosol]</sub>","+","H+<sub>[cytosol]</sub>"]
["TRANS-RXN-203",null,"(\"pup1\")","(\"purine permease\")","adenosine<sub>[extracellular space]</sub>","+","H+<sub>[extracellular space]</sub>","-->","adenosine<sub>[cytosol]</sub>","+","H+<sub>[cytosol]</sub>"]
["RXN-9444",null,"(\"pur10\")","(\"NAD-dependent ATP dehydrogenase\")","ATP","+","NAD","-->","CPD-10076","+","NADH","+","PROTON"]
["RXN0-3921",null,"(\"puuB\")","(\"&gamma;-glutamylputrescine oxidase\")","GAMMA-GLUTAMYL-PUTRESCINE","+","WATER","+","OXYGEN-MOLECULE","-->","4-(&gamma;-glutamylamino)butanal","+","HYDROGEN-PEROXIDE","+","AMMONIUM"]
["RXN0-1342",null,"(\"queA\")","(\"S-adenosylmethionine:tRNA ribosyltransferase-isomerase\")","7-aminomethyl-7-deazaguanine at position 34 of a tRNA containing GUN anticodon","+","S-ADENOSYLMETHIONINE","-->","epoxyqueuosine at position 34 of a tRNA containing GUN anticodon","+","ADENINE","+","MET","+",2,"PROTON"]
["RXN-12104",null,"(\"queG\")","(\"epoxyqueuosine reductase\")","epoxyqueuosine at position 34 of a tRNA containing GUN anticodon","-->","queuosine at position 34 of a tRNA containing GUN anticodon"]
["RXN-12578",null,"(\"RBP3\")","(\"interphotoreceptor retinoid-binding protein\")","11-<i>cis</i>-retinal","+","an interphotoreceptor retinoid-binding protein","-->","an 11-<i>cis</i>-retinal-[interphotoreceptor retinoid-binding protein]"]
["RXN0-2606",null,"(\"recF\" \"recR\" \"recO\")","(\"RecFOR complex\")","an unstable RecA filament-DNA complex","<=>","a stabilized RecA filament-DNA complex"]
["RXN0-5294",null,"(\"rfaL\")","(\"O-antigen ligase\")","CPD0-939","+","CPD0-1099","-->","CPD0-1101"]
["RXN-8953",null,"(\"rfbE\")","(\"GDP-4-dehydro-6-deoxy-D-mannose-4-aminotransferase\")","GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE","+","GLT","+","WATER","-->","CPD-9387","+","2-KETOGLUTARATE","+",2,"PROTON"]
["RXN-682",null,"(\"rhbE\")","(\"1,3-diaminopropane monooxygenase\")","CPD-313","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-1022","+","NADP","+","WATER"]
["RXN-9602",null,"(\"rifA\" \"rifB\" \"rifC\" \"rifD\" \"rifE\")","(\"rifamycin polyketide synthase\")","a 3-amino-8-[(2E)-2,4-dimethyl-5-oxohex-2-enoyl]-5,7-dihydroxy-6-methyl-1,4,5,6-tetrahydronaphthalene-1,4-dione -[PKS-acp]","+",5,"D-METHYL-MALONYL-COA","+","MALONYL-COA","+",4,"NADPH","+",6,"a polyketide synthase containing an [acp] domain","-->","a 3-amino-5,7-dihydroxy-6-methyl-8-[(2E,13E,15E)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12,16-heptamethyl-17-oxooctadeca-2,13,15-trienoyl]-1,4,5,6-tetrahydronaphthalene-1,4-dione-[PKS-acp]","+",4,"NADP","+",6,"CARBON-DIOXIDE","+",6,"a polyketide synthase containing an [acp] domain","+",6,"CO-A","+",2,"WATER"]
["RXN-9579",null,"(\"rifK\")","(\"3-amino-5-hydroxybenzoate synthase\")","CPD-10220","+","GLN","+",2,"PROTON","-->","CPD-10223","+","GLT"]
["RXN-9587",null,"(\"rifK\")","(\"3-amino-5-hydroxybenzoate synthase\")","CPD-10230","-->","CPD-10231","+","WATER","+","PROTON"]
["RXN-9608",null,"(\"rif-orf5\")","(\"rifamycin W hemiacetal monooxygenase\")","CPD-10240","-->","CPD-10239"]
["RXN0-6566",null,"(\"rtcB\")","(\"RNA ligase\")","a 2',3'-cyclic-phosphate-terminated RNA","+","a 5'-hydroxyl terminated RNA","-->","a ligated RNA"]
["RXN-11080",null,"(\"Rv3790\")","(\"decaprenylphosphoryl-&beta;-D-ribose oxidase\")","CPD-12040","+","NAD(P)+","-->","CPD-12041","+","NAD(P)H","+","PROTON"]
["RXN1G-289",null,"(\"Rv3802c\")","(\"Rv3802c\")","a C85-cis-methoxy-mycolate-[pks13-c-ppb]","+","CPD1G-69","-->","CPD1G-105","+","a polyketide synthase containing an [acp] domain"]
["RXN-11725",null,"(\"salA\" \"salB\")","(\"salinosporamide A polyketide synthase\")","ACETYL-COA","+","chloroethylmalonyl-CoA","+","L-3-cyclohex-2'-enylalanine","-->","salinosporamide A","+","CARBON-DIOXIDE","+",2,"CO-A"]
["RXN-4226",null,"(\"SAX1\")","(\"3&beta;-hydroxysteroid dehydrogenase/&Delta;<sup>5</sup>-&Delta;<sup>4</sup>-isomerase\")","CPD-3943","-->","CPD-3945","+",2,"PROTON"]
["RXN3O-4042",null,"(\"SCS7\")","(\"desaturase\")","a phytoceramide","-->","an &alpha; hydroxyphytoceramide"]
["RXN-8966",null,"(\"sct\")","(\"succinyl-CoA:R-citramalate coenzyme A transferase\")","CPD-31","+","SUC-COA","-->","CPD-9414","+","SUC"]
["RXN3DJ-25",null,"(\"Sgpp1\")","(\"sphingosine-1-phosphate phosphatase 1\")","CPD3DJ-11366","+","WATER","-->","SPHINGOSINE","+","Pi"]
["RXN66-448",null,"(\"SLC3A2\" \"SLC7A6\" \"SLC7A5\")","(\"large neutral amino acid transporter 1\" \"y+LAT-2/4F2hc complex\")","L-arginine<sub>[out]</sub>","-->","L-arginine<sub>[in]</sub>"]
["TRANS-RXN66-1231",null,"(\"SLC3A2\" \"SLC7A6\")","(\"y+LAT-2/4F2hc complex\")","L-glutamine<sub>[out]</sub>","+","L-arginine<sub>[in]</sub>","-->","L-glutamine<sub>[in]</sub>","+","L-arginine<sub>[out]</sub>"]
["RXN-11202",null,"(\"SMT2-1\" \"SMT2-2\")","(\"sterol 24C methyltransferase / sterol 24-C methyltransferase\" \"sterol 24C methyltransferase / sterol 24-C methyltransferase\")","CPD-12159","+","METOH","-->","CPD-12161"]
["SOXA-FDENIT-RXN",null,"(\"soxA\" \"soxX\" \"soxB\" \"soxC\" \"soxD\" \"soxZ\" \"soxY\")","(\"Sox enzyme system\")",2,"sulfate<SUB>[in]</SUB>","+",11,"H+<SUB>[in]</SUB>","+",8,"e-","<->","thiosulfate<SUB>[in]</SUB>","+",5,"H<SUB>2</SUB>O<SUB>[in]</SUB>"]
["RXN-11951",null,"(\"soxX\" \"soxA\" \"soxA\" \"soxX\")","(\"SoxXA\" \"SoxXA\")","a SoxZY protein","+","S2O3","+",2,"an oxidized cytochrome <i>c</i>","-->","[a SoxZY protein]-thiocysteine-sulfate","+",2,"a reduced cytochrome <i>c</i>"]
["RXN-12407",null,"(\"spnR\")","(\"dTDP-4-amino-2,3,4,6-tetradeoxy-D-glucose:2-oxoglutarate aminotransferase\")","dTDP-4-oxo-2,3,6-trideoxy-D-glucose","+","GLT","<->","dTDP-4-amino-2,3,4,6-tetradeoxy-D-glucose","+","2-KETOGLUTARATE"]
["RXN-12408",null,"(\"spnS\")","(\"<i>S</i>-adenosyl-L-methionine-dependent dTDP-4-amino-2,3,4,6-tetradeoxy-D-glucose 4-<i>N,N</i>-dimethyltransferase\")","dTDP-<i>N</i>-monodesmethyl-D-forosamine","+","S-ADENOSYLMETHIONINE","-->","dTDP-D-forosamine","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-10931",null,"(\"staG\")","(\"K252c <i>N</i>-glycosyltransferase\")","CPD-11789","+","CPD-11909","-->","CPD-11906","+","TDP","+","PROTON"]
["R502-RXN",null,"(\"stcD\")","(\"<i>N</i>-methylproline demethylase\")","CPD-904","+","a demethylated methyl acceptor","+","PROTON","-->","PRO","+","a methylated methyl acceptor"]
["RXN-9855",null,"(\"tcbC\" \"tfdC\")","(\"chlorocatechol 1,2-dioxygenase\" \"chlorocatechol 1,2-dioxygenase\" \"chlorocatechol 1,2-dioxygenase\")","35-DICHLOROCATECHOL","+","OXYGEN-MOLECULE","-->","CPD-10632","+",2,"PROTON"]
["CHLOROCATDIOXY-RXN",null,"(\"tcbC\")","(\"chlorocatechol 1,2-dioxygenase\" \"chlorocatechol 1,2-dioxygenase\")","36-DICHLOROCATECHOL","+","OXYGEN-MOLECULE","<->","25-DICHLORO-CISCIS-MUCONATE","+",2,"PROTON"]
["RXN-9886",null,"(\"tcbD\")","(\"chloromuconate cycloisomerase\" \"chloromuconate cycloisomerase\")","CPD-10631","-->","CPD-10633","+","CL-"]
["RXN-9885",null,"(\"tcbF\")","(\"chloromaleylacetate reductase\")","CPD-10634","+","NADH","-->","CPD-294","+","CL-","+","NAD"]
["RXN-11509",null,"(\"tdnT\" \"tdnQ\")","(\"4-aminobenzene-1,4-diol deaminase\")","4-aminobenzene-1,2-diol","+",2,"PROTON","-->","CATECHOL","+","AMMONIA"]
["RXN-9877",null,"(\"tecA2\" \"tecA1\" \"tecA3\" \"tecA4\" \"tcbAb\" \"tcbAa\" \"tcbAc\" \"tcbAd\")","(\"chlorobenzene dioxygenase\" \"chlorobenzene dioxygenase\")","124-TCB","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10623","+","NAD"]
["RXN-9875",null,"(\"tecA2\" \"tecA1\" \"tecA3\" \"tecA4\")","(\"chlorobenzene dioxygenase\")","CPD-10620","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10621","+","NAD"]
["RXN-10092",null,"(\"tecA2\" \"tecA1\" \"tecA3\" \"tecA4\")","(\"chlorobenzene dioxygenase\")","CPD-10838","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-10839","+","NAD"]
["RXN-9882",null,"(\"tecB\")","(\"chlorobenzene dihydrodiol dehydrogenase\")","CPD-10628","+","NAD","<=>","CPD-10629","+","NADH","+",2,"PROTON"]
["RXN-10095",null,"(\"tecB\")","(\"chlorobenzene dihydrodiol dehydrogenase\")","CPD-10839","+","NAD","-->","CPD-10840","+","NADH","+","PROTON"]
["RXN0-6576",null,"(\"tehB\")","(\"tellurite methyltransferase\")","CPD-4544","+","S-ADENOSYLMETHIONINE","<=>","methylated tellurite","+","ADENOSYL-HOMO-CYS"]
["RXN-9856",null,"(\"tfdDI\" \"clcB\" \"tcbD\")","(\"chloromuconate cycloisomerase\" \"chloromuconate cycloisomerase\" \"chloromuconate cycloisomerase\" \"chloromuconate cycloisomerase I\" \"chloromuconate cycloisomerase\")","CPD-10632","-->","TRANS-2-CHLORO-4-CARBOXYMETHYLENEBUT-2-E","+","CL-"]
["RXN-12025",null,"(\"TFP\")","(\"thiocyanate forming protein\")","benzylglucosinolate aglycone","-->","PHENYLACETONITRILE","+","SULFATE","+","S<sup>0</sup>"]
["RXN-12026",null,"(\"TFP\")","(\"thiocyanate forming protein\")","benzylglucosinolate aglycone","-->","CPD-65","+","SULFATE"]
["RXN-9788",null,"(\"thiF\" \"thiI\")","(\"ThiI\" \"sulfur carrier protein ThiS adenylyltransferase\")","a [ThiI sulfur-carrier protein]-<i>S</i>-sulfanylcysteine","+","a carboxy-adenylated-[ThiS sulfur-carrier protein]","-->","a thiocarboxy-adenylated-[ThiS-Protein]","+","a ThiI sulfur-carrier protein","+","AMP"]
["RXN-8075",null,"(\"tpiA\")","(\"triosephosphate isomerase\")","GAP","-->","CPD-10807","+","Pi","+","PROTON"]
["RXN-8016",null,"(\"triA\" \"GDA\")","(\"guanine deaminase\" \"ammeline aminohydrolase / melamine deaminase\")","CPD-7399","+","WATER","-->","CPD-7400","+","AMMONIA","+","PROTON"]
["R463-RXN",null,"(\"trzA\")","(\"<i>s</i>-triazine hydrolase\")","CPD-801","+","WATER","<=>","CPD-9368","+","CL-","+","PROTON"]
["RXN-10980",null,"(\"Txnrd1\" \"Akr1c9\")","(\"3&alpha;-hydroxysteroid dehydrogenase (A-specific)\" \"NADPH thioredoxin reductase\")","L-DEHYDRO-ASCORBATE","+","NADPH","-->","ASCORBATE","+","NADP"]
["RXN0-2461",null,"(\"ulaC\" \"ulaB\" \"ulaA\")","(\"L-ascorbate PTS permease\")","phospho<i>enol</i>pyruvate","+","L-ascorbate<sub>[periplasmic space]</sub>","-->","L-ascorbate-6-phosphate<sub>[cytosol]</sub>","+","PYRUVATE"]
["RXN-9495",null,"(\"verB\")","(\"versicolorin B desaturase\")","CPD-10175","+","NADPH","-->","CPD-10176","+","NADP","+",3,"PROTON"]
["RXN-10994",null,"(\"vibD\" \"vibB\")","(\"VibD phosphopantetheinyl transferase\")","<i>Vibrio cholerae</i> <i>apo</i>-VibB protein monomer","+","CO-A","<=>","<i>Vibrio cholerae</i> VibB protein","+","3-5-ADP"]
["RXN-10993",null,"(\"vibF\")","(\"<i>Vibrio cholerae apo</i>-VibF protein\")","CPD-11952","+","CPD-11949","-->","CPD-2002","+","a NRPS VibF"]
["RXN-2543",null,"(\"VTE1\" \"slr1737\")","(\"tocopherol cyclase\" \"tocopherol cyclase\")","2,3-dimethyl-6-phytyl-1,4-benzoquinol","-->","GAMA-TOCOPHEROL"]
["RXN-8579",null,"(\"xylA\" \"xylM\")","(\"xylene monooxygenase\")","CPD-1422","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","4-METHYLBENZYL-ALCOHOL","+","NAD","+","WATER"]
["RXN-8578",null,"(\"xylA\" \"xylM\")","(\"xylene monooxygenase\")","META-XYLENE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","-->","3-METHYLBENZYL-ALCOHOL","+","NAD","+","WATER"]
["RXN-11113",null,"(\"ybtE\" \"pchD\" \"sdgA\")","(\"salicylyl-CoA synthase / salicylyl-AMP ligase\" \"PchD\" \"salicyl-AMP ligase\")","CPD-110","+","ATP","+","PROTON","-->","CPD-12084","+","PPI"]
["TRANS-RXN0-235",null,"(\"yiaO\" \"yiaN\" \"yiaM\")","(\"YiaMNO Binding Protein-dependent Secondary (TRAP) Transporter\")","Na+<sub>[periplasmic space]</sub>","+","2,3-dioxo-L-gulonate<sub>[periplasmic space]</sub>","-->","Na+<sub>[cytosol]</sub>","+","2,3-dioxo-L-gulonate<sub>[cytosol]</sub>"]
["RXN0-4701",null,"(\"yoeB\")","(\"toxin of the YoeB-YefM toxin-antitoxin pair\")","an RNA","<=>","a 3'-phosphomononucleotide","+","a 3' phosphooligonucleotide"]
["RXN0-6941",null,"(\"yqjH\")","(\"ferric reductase, NADPH-dependent\")",2,"ferric (2,3-dihydroxybenzoylserine)<sub>3</sub>","+","NADPH","-->",2,"(2,3-dihydroxybenzoylserine)<sub>3</sub>","+",2,"FE+2","+","NADP"]
["RXN-7751",null,null,"(\"&beta;-methylaspartate aminotransferase\")","L-THREO-3-METHYL-ASPARTATE","+","2-KETOGLUTARATE","+","PROTON","-->","GLT","+","METHYLOXALO-ACETATE"]
["RXN-8811",null,null,"(\"<i>O</i>-carbamoyl-deacetylcephalosporin C hydroxylase\")","CPD-9124","+","WATER","-->","CPD-9125","+",2,"PROTON"]
["RXN-8688",null,null,"(\"17-oxosparteine synthase\")",3,"CADAVERINE","+",4,"PYRUVATE","-->","CPD-8919","+",4,"L-ALPHA-ALANINE","+",3,"WATER","+","PROTON"]
["R305-RXN",null,null,"(\"2,3,5-trihydroxytoluene-1,2-oxygenase\")","CPD-616","+","OXYGEN-MOLECULE","-->","CPD-617","+","PROTON"]
["RXN-8845",null,null,"(\"2-aminomuconate deaminase / 2-amino-5-methyl-muconate deaminase\")","2-AMINO-MUCONATE","+","WATER","<=>","(3<i>Z</i>)-2-oxohex-3-enedioate","+","AMMONIA"]
["RXN-5501",null,null,"(\"2-hydroxyisoflavanone naringenin 4'-O-methyltransferase\")","CPD-3161","+","S-ADENOSYLMETHIONINE","-->","CPD-5421","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-6562",null,null,"(\"2-oxosuccinamate deamidase\")","2-OXOSUCCINAMATE","-->","OXALACETIC_ACID","+","AMMONIA"]
["3OHSTEROXRED-RXN",null,null,"(\"3&alpha;-hydroxysteroid oxidoreductase\")","3-OXO-DEOXYCHOLYL-COA","+","NADH","+","PROTON","<->","DEOXYCHOLYL-COA","+","NAD"]
["RXN-8826",null,null,"(\"3-methyl-4-nitrocatechol 2,3-dioxygenase\")","CPD-9142","+","OXYGEN-MOLECULE","-->","CPD-9143","+","PROTON"]
["RXN-7631",null,null,"(\"4-coumaroyl-4'-hydroxyphenyllactate 3-hydroxylase\")","CPD-6978","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-6981","+","NADP","+","WATER"]
["RXN-8841",null,null,"(\"5-methyl-2-oxo-3-hexene-1,6-dioate decarboxylase\")","CPD-9164","+","PROTON","-->","CPD-9165","+","CARBON-DIOXIDE"]
["RXN-9485",null,null,"(\"5'-oxoaverantin cyclase\")","CPD-10166","+","PROTON","-->","CPD-10167","+","WATER"]
["RXN-8812",null,null,"(\"7-&alpha;-hydroxy-<i>O</i>-carbamoyl-deacetylcephalosporin C methyl transferase\")","CPD-9125","+","S-ADENOSYLMETHIONINE","-->","CPD-9123","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-10934",null,null,"(\"archaetidylinositol phosphate phosphatase\")","CPD-11917","+","WATER","-->","CPD-11918","+","Pi"]
["BADEL4OXRED-RXN",null,null,"(\"bile acid &Delta;<SUP>4</SUP>-oxidoreductase\")","3-OXO-DELTA4-DEOXYCHOLYL-COA","+","NADH","+","PROTON","<->","3-OXO-DEOXYCHOLYL-COA","+","NAD"]
["BADEL6OXRED-RXN",null,null,"(\"bile acid &Delta;<SUP>6</SUP>-oxidoreductase\")","3-OXO-DELTA46-CHOLYL-COA","+","NADH","+","PROTON","<->","3-OXO-DELTA4-DEOXYCHOLYL-COA","+","NAD"]
["RXN-2189",null,null,"(\"carbon disulfide hydrolase\")","CPD-844","+","WATER","-->","CARBONYL-SULFIDE","+","HS"]
["RXN-10096",null,null,"(\"chlorocatechol 1,2-dioxygenase\")","CPD-10854","+","OXYGEN-MOLECULE","-->","CPD-10852","+",2,"PROTON"]
["RXN-10101",null,null,"(\"chloromuconate cycloisomerase\")","CPD-10850","+","PROTON","-->","CPD-10849","+","CL-"]
["RXN-10105",null,null,"(\"chloromuconate cycloisomerase\")","CPD-10851","-->","CPD-10848","+","CL-","+","PROTON"]
["RXN-9211",null,null,"(\"cinchoninone-II NADPH oxidoreductase\" \"cinchoninone-I NADPH oxidoreductase\")",2,"CPD-9826","+","NADPH","+",5,"PROTON","-->","CPD-9835","+","CPD-9847","+","NADP"]
["RXN-11971",null,null,"(\"citral lyase\")","GERANIAL","+","WATER","-->","6-methyl-5-hepten-2-one","+","ACETALD"]
["RXN-8983",null,null,"(\"coniine methyltransferase\")","CPD-9425","+","S-ADENOSYLMETHIONINE","-->","CPD-9426","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-12873",null,null,"(\"cyclic-oxalyl-L-threonate hydrolase\")","cyclic- 3,4-<i>O</i>-oxalyl-L-threonate","+","WATER","-->","4-<i>O</i>-oxalyl-L-threonate","+","PROTON"]
["RXN-10106",null,null,"(\"dienelactone hydrolase\")","CPD-10847","+","WATER","-->","CPD-10844","+","PROTON"]
["RXN-9739",null,null,"(\"dimethylsulfoxide reductase\" \"NADH-dependent dimethylsulfoxide reductase\")","DMSO","+","NADH","+","PROTON","-->","dimethyl sulfide","+","NAD","+","WATER"]
["RXN-12142",null,null,"(\"epoxide hydrolase\")","12,13-epoxyoctadeca-9,15-dienoate","+","WATER","-->","12,13-dihydroxyoctadeca-9,15-dienoate"]
["RXN-12140",null,null,"(\"epoxide hydrolase\")","15,16-epoxyoctadeca-9,12-dienoate","+","WATER","-->","15,16-dihydroxyoctadeca-9,12-dienoate"]
["RXN-11275",null,null,"(\"fenchene dehydrogenase\")","CPD-12222","+","NADP","+",2,"OXYGEN-MOLECULE","+","PROTON","-->","CPD-12224","+","CARBON-DIOXIDE","+","NADPH","+","WATER"]
["RXN-2761",null,null,"(\"homogentisate solanyltransferase\")","SOLANESYL-PYROPHOSPHATE","+","HOMOGENTISATE","+","PROTON","-->","2-methyl-6-solanyl-1,4-benzoquinol","+","CARBON-DIOXIDE","+","PPI"]
["RXN-9710",null,null,"(\"iminodiacetate dehydrogenase\")","CPD-10189","+","WATER","-->","GLY","+","GLYOX","+",2,"PROTON"]
["RXN-3181",null,null,"(\"indole-3-acetic acid oxidase\")","INDOLE_ACETATE_AUXIN","+","WATER","-->","2-OXINDOLE-3-ACETIC-ACID","+",2,"PROTON"]
["RXN-9428",null,null,"(\"iso-dihydrocarvone isomerase\")","(-)-isodihydrocarvone","-->","CPD-10041"]
["RXN-4322",null,null,"(\"isoflavone-7-O-glucoside &beta;-glucosidase\" \"isoflavone-7-O-glucoside &beta;-glucosidase\")","CPD-4222","+","WATER","-->","CPD-3631","+","GLC"]
["RXN-4206",null,null,"(\"isoflavone-7-O-glucoside-6''-O-malonate malonylesterase\")","CPD-4123","+","WATER","-->","MALONATE","+","CPD-4122","+","PROTON"]
["RXN-4321",null,null,"(\"isoflavone-7-O-glucoside-6''-O-malonate malonylesterase\")","CPD-4223","+","WATER","-->","MALONATE","+","CPD-4222","+","PROTON"]
["RXN-9716",null,null,"(\"isovitexin 2''-O-rhamnoside 7-O-glucosyltransferase\")","CPD-10347","+","UDP-L-RHAMNOSE","-->","CPD-10348","+","UDP","+","PROTON"]
["RXN-11153",null,null,"(\"L-galactono-&gamma;-lactone dehydrogenase\")","CPD-330","+","an oxidized electron acceptor","-->","ASCORBATE","+","a reduced electron acceptor","+","PROTON"]
["RXN-8383",null,null,"(\"marmesin synthase\")","CPD-8192","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-8191","+","NADP","+","WATER"]
["RXN-11066",null,null,"(\"melatonin deacetylase\")","N-ACETYL-5-METHOXY-TRYPTAMINE","+","WATER","-->","CPD-12018","+","ACET","+","PROTON"]
["RXN-12490",null,null,"(\"multifunctional protein MFP I\" \"multifunctional protein MFP II\" \"multifunctional protein MFP III\" \"MFP a\" \"enoyl-CoA hydratase\" \"fatty acid oxidation complex, &alpha; component\" \"FadJ component of anaerobic fatty acid oxidation complex\")","CPD0-2244","+","NAD","<=>","CPD0-2123","+","NADH","+","PROTON"]
["PHENYLPCARB-RXN",null,null,"(\"phenyl phosphate carboxylase\")","PHENOL-PHOSPHATE","+","CARBON-DIOXIDE","+","WATER","<->","4-hydroxybenzoate","+","Pi","+","PROTON"]
["RXN-7242",null,null,"(\"phytase / 4-phytase\" \"phytase / 4-phytase\" \"phytase / 4-phytase\")","CPD-6741","+","WATER","-->","CPD-6742","+","Pi"]
["RXN-7246",null,null,"(\"phytase / 6-phytase\" \"phytase / 3-phytase\" \"phytase / 3-phytase\" \"phytase / 4-phytase\" \"phytase / 4-phytase\" \"phytase / 4-phytase\")","CPD-6747","+","WATER","-->","CPD-6746","+","Pi"]
["RXN-7305",null,null,"(\"phytase / 6-phytase\")","CPD-6783","+","WATER","-->","CPD-6746","+","Pi"]
["RXN-4561",null,null,"(\"pterocarpan 6a-hydroxylase\")","CPD-4462","+","NADPH","+","OXYGEN-MOLECULE","+","PROTON","-->","CPD-3942","+","NADP","+","WATER"]
["RXN-7442",null,null,"(\"pyrazole synthase\")","PYRAZOLIDINE","-->","2-PYRAZOLINE","+",2,"PROTON"]
["RXN-3483",null,null,"(\"pyruvic oxime dioxygenase\")","CPD-3344","+","OXYGEN-MOLECULE","-->","PYRUVATE","+","NITRITE","+","PROTON"]
["RXN-9276",null,null,"(\"sanguinarine reductase\")","SANGUINARINE","+","NAD(P)H","-->","DIHYDROSANGUINARINE","+","NAD(P)+"]
["FESO3OXI-RXN",null,null,"(\"sulfite:ferric ion oxidoreductase\")","SO3","+",2,"FE+3","+","WATER","<->","SULFATE","+",2,"FE+2","+",2,"PROTON"]
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["RXN-11663",{"$nulls":3},"INDOLEYL-CPD","+","GLUTATHIONE","-->","indole-3-acetonitrile-glutatione conjugate","+",2,"PROTON"]
["RXN-11940",{"$nulls":3},"intracellular S<sup>0</sup><SUB>n</SUB>","+","a thiol","-->","intracellular S<sup>0</sup><SUB>n-1</SUB>","+","a perthiol"]
["RXN-9717",{"$nulls":3},"ISOVITEXIN","+","UDP-L-RHAMNOSE","-->","CPD-10345","+","UDP","+","PROTON"]
["RXN-10816",{"$nulls":3},"keto-phenylpyruvate","+","a reduced electron acceptor","-->","CPD-7999","+","an oxidized electron acceptor"]
["RXN-12110",{"$nulls":3},"L-<i>threo</i>-tetruronate","-->","TARTRATE"]
["QUINOLINATE-SYNTHE-MULTI-RXN",{"$nulls":3},"L-ASPARTATE","+","DIHYDROXY-ACETONE-PHOSPHATE","+","OXYGEN-MOLECULE","<=>","QUINOLINATE","+","Pi","+","HYDROGEN-PEROXIDE","+",2,"WATER","+","PROTON"]
["CYSTATHIONASE-RXN",{"$nulls":3},"L-CYSTATHIONINE","+","WATER","<=>","CYS","+","HOMO-SER"]
["RXN-12862",{"$nulls":3},"L-DEHYDRO-ASCORBATE","+","WATER","-->","dehydroascorbate (bicyclic form)"]
["RXN-8491",{"$nulls":3},"L-DIHYDROXY-PHENYLALANINE","+","betalamate","-->","CPD-8671","+","WATER","+","PROTON"]
["RXN-11403",{"$nulls":3},"L-DOPACHROME","+","PROTON","-->","DIHYDROXYINDOLE","+","CARBON-DIOXIDE"]
["SPONTPRO-RXN",{"$nulls":3},"L-GLUTAMATE_GAMMA-SEMIALDEHYDE","<->","L-DELTA1-PYRROLINE_5-CARBOXYLATE","+","WATER","+","PROTON"]
["RXN-10611",{"$nulls":3},"LIOTHYRONINE","-->","CPD-11404"]
["RXN-10613",{"$nulls":3},"LIOTHYRONINE","-->","CPD-11406"]
["RXN-12034",{"$nulls":3},"LIOTHYRONINE","+","a reduced electron acceptor","-->","CPD-11396","+","an oxidized electron acceptor","+","CPD-387","+","PROTON"]
["RXN-8076",{"$nulls":3},"L-LACTATE","+","GTP","-->","S-PHOSPHOLACTATE","+","GDP","+","PROTON"]
["RXN-12149",{"$nulls":3},"L-rhamnose","<->","L-RHAMNOFURANOSE"]
["RXN-11042",{"$nulls":3},"L-SELENOCYSTEINE","<=>","CPD-12006"]
["RXN-11044",{"$nulls":3},"L-SELENOCYSTEINE","<=>","SELENOMETHIONINE"]
["RXN-8779",{"$nulls":3},"L-SORBOSONE","-->","CPD-9056"]
["RXN-8780",{"$nulls":3},"L-SORBOSONE","-->","CPD-9055"]
["RXN-12875",{"$nulls":3},"L-THREONATE","-->","TARTRATE"]
["RXN-10610",{"$nulls":3},"L-THYROXINE","-->","CPD-11403"]
["RXN-10612",{"$nulls":3},"L-THYROXINE","-->","CPD-11405"]
["RXN-12080",{"$nulls":3},"L-xylo-3-hexulose","+","a reduced electron acceptor","<->","SORBITOL","+","an oxidized electron acceptor"]
["RXN-12082",{"$nulls":3},"L-xylo-3-hexulose","+","a reduced electron acceptor","<->","CPD-9569","+","an oxidized electron acceptor","+",2,"PROTON"]
["RXN0-5479",{"$nulls":3},"MALONYL-COA","+","Pi","+","ADP","<=>","ATP","+","CPD-558","+","HCO3","+",2,"PROTON"]
["RXN-9127",{"$nulls":3},"MALONYL-COA","-->","CPD-9638"]
["MALTET-RXN",{"$nulls":3},"MALTOTETRAOSE","+","WATER","<=>","MALTOTRIOSE","+","GLC"]
["RXN-10795",{"$nulls":3},"mannan<sub>(n)</sub>","+","GDP-MANNOSE","<=>","mannan<sub>(n+1)</sub>","+","GDP"]
["RXN66-55",{"$nulls":3},"MEK","+",2,"ATP","<=>",2,"ADP","+","phospho-MEK"]
["RXN-7746",{"$nulls":3},"METHYLOXALO-ACETATE","+","PROTON","-->","2-OXOBUTANOATE","+","CARBON-DIOXIDE"]
["METHTRANSBARK-RXN",{"$nulls":3},"METOH","+","CPD-8","<=>","CPD-9","+","WATER"]
["RXN-11198",{"$nulls":3},"n ","CPD-11680","-->","CPD-11679"]
["RXN-11444",{"$nulls":3},"n ","melanochrome","-->","CPD-12379"]
["RXN-11810",{"$nulls":3},"n ","&beta;-L-rhamnosyl-(1,6)-&beta;-D-glucosyl-(1,6)-&alpha;-D-glucosyl-(1,2)-&beta;-D-glucuronate-(1,2)-<i>N</i>-acetyl-&alpha;-D-mannosyl-(1,3)-&beta;-D-glucosyl-(1,4)-<i>N</i>-acetyl-&alpha;-D-glucosyl-diphosphoundecaprenol","-->","acetan","+","di-<i>trans</i>,octa-<i>cis</i>-undecaprenyl diphosphate"]
["RXN-8380",{"$nulls":3},"n ","S<sup>0</sup>","+","CPD-846","-->","S<sub>(n+1)</sub><sup>2-</sup>","+","PROTON"]
["RXN-12351",{"$nulls":3},"n ","H+<sub>[cytosol]</sub>","-->","n ","H+<sub>[periplasmic space]</sub>"]
["FAD-RED-RXN",{"$nulls":3},"NAD(P)H","+","an oxidized flavoprotein (FAD)","-->","NAD(P)+","+","a reduced flavoprotein (FADH<sub>2</sub>)"]
["FMN-RED-RXN",{"$nulls":3},"NAD(P)H","+","an oxidized flavoprotein (FMN)","-->","NAD(P)+","+","a reduced flavoprotein (FMNH<sub>2</sub>)"]
["RXN-5802",{"$nulls":3},"NAD+<sub>[extracellular space]</sub>","-->","NAD+<sub>[periplasmic space]</sub>"]
["RXN0-5248",{"$nulls":3},"NAD+<SUB>[in]</SUB>","+","H+<SUB>[in]</SUB>","+",2,"e-","-->","NADH<SUB>[in]</SUB>"]
["RXN1F-16",{"$nulls":3},"NADP","+","INDOLE-CARBOXY-HYDRO-THIAZOLE","<=>","INDOLE-CARBOXYL-THIAZOLE","+","NADPH","+","PROTON"]
["RXN-12664",{"$nulls":3},"neopentalenolactone F","-->","neopentalenoketolactone"]
["RXN-8888",{"$nulls":3},"NH4OH","-->","AMMONIA","+","WATER"]
["RXN-1406",{"$nulls":3},"N-HYDROXYL-TRYPTAMINE","-->","(<i>E</i>)-indol-3-ylacetaldoxime","+",2,"PROTON"]
["RXN66-101",{"$nulls":3},"NICOTINE","+","WATER","-->","CPD-2748","+","FORMALDEHYDE","+",2,"PROTON"]
["RXN0-6370",{"$nulls":3},"nitrate<SUB>[out]</SUB>","+",2,"H+<SUB>[out]</SUB>","+",2,"e-","-->","nitrite<SUB>[out]</SUB>","+","H<SUB>2</SUB>O<SUB>[out]</SUB>"]
["RXN-12827",{"$nulls":3},"nitrite<SUB>[in]</SUB>","+",2,"H+<SUB>[in]</SUB>","+",2,"e-","-->","nitrate<SUB>[in]</SUB>","+","H<SUB>2</SUB>O<SUB>[in]</SUB>"]
["RXN-12944",{"$nulls":3},"NONAPRENYL-4-HYDROXYBENZOATE","+",5,"PROTON","-->","2-methyl-6-solanyl-1,4-benzoquinol","+","WATER"]
["RXN-11551",{"$nulls":3},"O(2),1,7,9-tetramethylurate","+","a demethylated methyl acceptor","+","PROTON","-->","O(2),1,9-trimethylurate","+","a methylated methyl acceptor"]
["RXN-11229",{"$nulls":3},"OLEATE-CPD","-->","CPD-12189"]
["RXN-9670",{"$nulls":3},"OLEOYL-COA","+","a lipid","-->","a lipid oleoyl-group","+","CO-A"]
["RXN-9017",{"$nulls":3},"ORCINOL-CPD","+","S-ADENOSYLMETHIONINE","<=>","3-methoxy 5-hydroxytoluene","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN0-6490",{"$nulls":3},"orotate<SUB>[in]</SUB>","+",2,"H+<SUB>[in]</SUB>","+",2,"e-","-->","(<i>S</i>)-dihydroorotate<SUB>[in]</SUB>"]
["RXN0-5265",{"$nulls":3},"oxygen<SUB>[in]</SUB>","+",4,"H+<SUB>[in]</SUB>","+",4,"e-","-->",2,"H<SUB>2</SUB>O<SUB>[in]</SUB>"]
["RXN-12162",{"$nulls":3},"PABA -CoA","-->","candicidin D"]
["R163-RXN",{"$nulls":3},"PAPS","+","WATER","<=>","APS","+","Pi"]
["RXN-11243",{"$nulls":3},"P-COUMAROYL-COA","-->","FERULOYL-COA"]
["RXN-12509",{"$nulls":3},"phenanthrene","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","(+)-<i>cis</i>-3,4-dihydrophenanthrene-3,4-diol","+","NAD"]
["PHENOLPHOS-RXN",{"$nulls":3},"PHENOL","+","Pi","-->","PHENOL-PHOSPHATE","+","WATER"]
["RXN-12489",{"$nulls":3},"PHENYLACETATE","+","NADH","+","OXYGEN-MOLECULE","+","PROTON","<=>","CPD-11495","+","NAD","+","WATER"]
["RXN-11526",{"$nulls":3},"phenylmethanesulfenate","-->","lachrymatory sulfine","+",2,"PROTON"]
["RXN-12631",{"$nulls":3},"phospho<i>enol</i>pyruvate","+","&beta;-D-glucosaminyl-(1->4)-&beta;-D-glucosamine<sub>[periplasmic space]</sub>","-->","&beta;-D-glucosaminyl-(1->4)-&beta;-D-glucosamine-6-phosphate<sub>[cytosol]</sub>","+","PYRUVATE"]
["TRANS-RXN-210",{"$nulls":3},"phospho<i>enol</i>pyruvate<sub>[chloroplast stroma]</sub>","+","phosphate<sub>[cytosol]</sub>","-->","phosphate<sub>[cytosol]</sub>","+","phospho<i>enol</i>pyruvate<sub>[cytosol]</sub>"]
["RXN-11721",{"$nulls":3},"PREPHENATE","+","a reduced electron acceptor","-->","dehydroprephenate","+","an oxidized electron acceptor"]
["RXN-8258",{"$nulls":3},"PSEUDOTROPINE","-->","unknown"]
["RXN-3482",{"$nulls":3},"PYRUVATE","+","HYDROXYLAMINE","-->","CPD-3344","+","WATER"]
["RXN0-5261",{"$nulls":3},"pyruvate<SUB>[in]</SUB>","+",2,"H+<SUB>[in]</SUB>","+",2,"e-","-->","(<i>R</i>)-lactate<SUB>[in]</SUB>"]
["RXN0-6684",{"$nulls":3},"pyruvate<SUB>[in]</SUB>","+","ammonium<SUB>[in]</SUB>","+",2,"H+<SUB>[in]</SUB>","+",2,"e-","-->","D-alanine<SUB>[in]</SUB>","+","H<SUB>2</SUB>O<SUB>[in]</SUB>"]
["RXN0-5269",{"$nulls":3},"pyruvate<SUB>[in]</SUB>","+",2,"H+<SUB>[in]</SUB>","+",2,"e-","-->","(<i>S</i>)-lactate<SUB>[in]</SUB>"]
["RXN-10132",{"$nulls":3},"QUERCETIN-337-TRISSULFATE","+","PAPS","-->","3-5-ADP","+","CPD-10894","+","PROTON"]
["RXN-10130",{"$nulls":3},"QUERCETIN-34-BISSULFATE","+","PAPS","-->","3-5-ADP","+","CPD-10893"]
["RXN-12948",{"$nulls":3},"QUINOLIN-2-OL","-->","QUINOLIN-21H-ONE"]
["RXN-11157",{"$nulls":3},"REDUCED-MENAQUINONE","+","an oxidized electron acceptor","<=>","CPD-9728","+","a reduced electron acceptor"]
["RXN-12163",{"$nulls":3},"RXN-12163"]
["RXN-12286",{"$nulls":3},"RXN-12286"]
["RXN-12287",{"$nulls":3},"RXN-12287"]
["RXN-8210",{"$nulls":3},"RXN-8210"]
["RXN-12250",{"$nulls":3},"salicyl-6-hydroxy-2-cyclohexene-on-oyl","+","glucose","-->","salicortin","+","WATER"]
["RXN-12864",{"$nulls":3},"SELENITE","+",4,"GLUTATHIONE","-->","selenodiglutathione","+","OXIDIZED-GLUTATHIONE","+",3,"WATER"]
["RXN-12865",{"$nulls":3},"selenodiglutathione","+","NADPH","-->","glutathioselenol","+","GLUTATHIONE","+","NADP"]
["RXN-11043",{"$nulls":3},"SELENOMETHIONINE","<=>","CPD-12005"]
["RXN-11064",{"$nulls":3},"Se-methyl-Se-methionine","-->","CPD-12005"]
["RXN-12731",{"$nulls":3},"Se-methyl-Se-methionine","+","PROTON","-->","DMSeP-amine","+","CARBON-DIOXIDE"]
["RXN-974",{"$nulls":3},"SER","+","2-KETOGLUTARATE","<=>","GLT","+","OH-PYR"]
["CYSSYNMULTI-RXN",{"$nulls":3},"SER","+","ACETYL-COA","+","HS","<=>","CYS","+","ACET","+","CO-A","+","PROTON"]
["RXN66-332",{"$nulls":3},"simvastatin","+","WATER","<=>","simvastatin acid","+","PROTON"]
["RXN-8908",{"$nulls":3},"S-METHYL-L-CYSTEINE","+","OXYGEN-MOLECULE","+","WATER","<=>","CPD-9277","+","HYDROGEN-PEROXIDE"]
["RXN-9981",{"$nulls":3},"S-NORLAUDANOSOLINE","+",3,"S-ADENOSYLMETHIONINE","-->","S-RETICULINE","+",3,"ADENOSYL-HOMO-CYS","+",3,"PROTON"]
["RXN-8315",{"$nulls":3},"SO3","+","PROTON","<->","HSO3"]
["RXN-10859",{"$nulls":3},"STRICTOSIDINE","-->","CPD-11775","+","CARBON-DIOXIDE","+",2,"WATER"]
["RXN-8223",{"$nulls":3},"STRICTOSIDINE-AGLYCONE","-->","421-DEHYDROGEISSOSCHIZINE"]
["RXN-12511",{"$nulls":3},"SUC","+","ITP","+","CO-A","<=>","SUC-COA","+","IDP","+","Pi"]
["R232-RXN",{"$nulls":3},"SULFOACETALDEHYDE","+","CYS","-->","CPD-418","+","WATER","+","PROTON"]
["GSCYSSYN-RXN",{"$nulls":3},"SULFO-CYSTEINE","+","GLUTATHIONE","+","WATER","<=>","CPD-921","+","SULFATE","+",3,"PROTON"]
["RXN-8861",{"$nulls":3},"TAXA-42011-DIEN-5A13A-DIOL","-->","CPD-8718"]
["RXN-8870",{"$nulls":3},"TAXA-42011-DIEN-5A13A-DIOL","<=>","10-DEACETYL-2-DEBENZOYLBACCATIN-III"]
["RXN-9930",{"$nulls":3},"TETRAHYD-CPD","+","WATER","-->","CPD-10679","+",5,"PROTON"]
["RXN-11545",{"$nulls":3},"theophylline","+","a demethylated methyl acceptor","+","PROTON","-->","3-METHYLXANTHINE","+","a methylated methyl acceptor"]
["RXN-12512",{"$nulls":3},"theophylline","+","NAD(P)H","+","OXYGEN-MOLECULE","+","PROTON","<=>","1-methylxanthine","+","NAD(P)+","+","FORMALDEHYDE","+","WATER"]
["RXN-10752",{"$nulls":3},"TRANS-12-DCE","+","PROTON","<=>","VINYL-CHLORIDE","+","CL-"]
["RXN-2425",{"$nulls":3},"TRANS-23-DEHYDROADIPYL-COA","+","WATER","-->","3-HYDROXYADIPYL-COA"]
["RXN-1348",{"$nulls":3},"TRANS-2-HEXENOL","+","NAD","<=>","TRANS-2-HEXENAL","+","NADH","+","PROTON"]
["RXN-9149",{"$nulls":3},"TRICHLOROETHENE","+",2,"WATER","-->","CPD-9675","+",5,"PROTON"]
["RXN-9151",{"$nulls":3},"TRICHLOROETHENE","+","NADPH","+","OXYGEN-MOLECULE","-->","CPD-9674","+","NADP","+","CL-","+","PROTON"]
["RXN-9153",{"$nulls":3},"TRICHLOROETHENE","+","WATER","-->","CPD-9673"]
["RXN0-5263",{"$nulls":3},"trimethylamine <i>N</i>-oxide<SUB>[out]</SUB>","+",3,"H+<SUB>[out]</SUB>","+",2,"e-","-->","trimethylamine<SUB>[out]</SUB>","+","H<SUB>2</SUB>O<SUB>[out]</SUB>"]
["RXN-8685",{"$nulls":3},"TRP","-->","CPD-8913"]
["RXN-9316",{"$nulls":3},"TRYPTAMINE","-->","CPD-9938"]
["RXN-12487",{"$nulls":3},"TYR","+","WATER","+","OXYGEN-MOLECULE","<=>","P-HYDROXY-PHENYLPYRUVATE","+","AMMONIA","+","HYDROGEN-PEROXIDE","+","PROTON"]
["RXN-8487",{"$nulls":3},"TYR","+","betalamate","-->","CPD-8670","+","WATER","+","PROTON"]
["RXN-9978",{"$nulls":3},"TYRAMINE","-->","DOPAMINE"]
["RXN-5821",{"$nulls":3},"TYRAMINE","-->","HYDRPHENYLAC-CPD"]
["RXN-8120",{"$nulls":3},"TYRAMINE","+","CPD-7644","-->","CPD-7645","+","Pi"]
["RXN3O-117",{"$nulls":3},"UBIQUINOL-30","+","an oxidized electron acceptor","<=>","UBIQUINONE-6","+","a reduced electron acceptor"]
["RXN-9354",{"$nulls":3},"UBIQUINONE-10","+","AMMONIA","+","WATER","-->","CPD-9613","+","CARBON-DIOXIDE","+",6,"PROTON"]
["RXN0-5309",{"$nulls":3},"UBIQUINONE-8","+",2,"H+<SUB>[in]</SUB>","+",2,"e-","-->","CPD-9956"]
["RXN-9357",{"$nulls":3},"UBIQUINONE-9","+","AMMONIA","+","WATER","-->","CPD-9967","+","CARBON-DIOXIDE","+",6,"PROTON"]
["RXN-11147",{"$nulls":3},"UDP-D-GALACTURONATE","-->","CPD-501"]
["RXN1F-444",{"$nulls":3},"UDP-GLUCOSE","+","CPD1F-420","-->","CPD1F-431","+","UDP","+","PROTON"]
["RXN-10787",{"$nulls":3},"UDP-GLUCOSE","+","quercetin","<=>","CPD-11684","+","UDP","+","PROTON"]
["RXN-10788",{"$nulls":3},"UDP-GLUCOSE","+","quercetin","<=>","CPD-11685","+","UDP","+","PROTON"]
["RXN-8880",{"$nulls":3},"UDP-GLUCOSE","+","CPD-9213","-->","CPD-9212","+","UDP","+",2,"PROTON"]
["RXN-9154",{"$nulls":3},"UDP-GLUCOSE","+","CPD-9673","-->","CPD-9676","+","UDP","+","PROTON"]
["RXN-8259",{"$nulls":3},"unknown","-->","CPD-8001"]
["RXN-8253",{"$nulls":3},"unknown","-->","TROPINONE"]
["RXN-44",{"$nulls":3},"URACIL","<=>","2-HYDROXY-4-CARBOXYPYRIMIDINE"]
["RXN-5",{"$nulls":3},"URACIL","-->","2-HYDROXY-4-CARBOXYPYRIMIDINE"]
["RXN0-5473",{"$nulls":3},"URATE","+",2,"WATER","+","OXYGEN-MOLECULE","<=>","S-ALLANTOIN","+","CARBON-DIOXIDE","+","HYDROGEN-PEROXIDE"]
["RXN-11978",{"$nulls":3},"UWM6","+","OXYGEN-MOLECULE","-->","rabelomycin","+",2,"WATER"]
["RXN-9705",{"$nulls":3},"VITEXIN","-->","VITEXIN-2-O-B-L-RHAMNOSIDE"]
["RXN-7602",{"$nulls":3},"XANTHINE","+","S-ADENOSYLMETHIONINE","-->","3-METHYLXANTHINE","+","ADENOSYL-HOMO-CYS","+","PROTON"]
["RXN-12606",{"$nulls":3},"zealexin A1","-->","zealexin A2"]
["RXN-12607",{"$nulls":3},"zealexin A1","-->","zealexin A3"]
["RXN-12608",{"$nulls":3},"zealexin A1","+","an oxidized electron acceptor","-->","zealexin B1","+","a reduced electron acceptor"]

{"sheet":"Transformations","index":24,"n_rows":115,"n_cols":4,"rows_kept":115,"hidden":true}
["Biochemical Transformation","Add","Loss","Mass"]
["Parent/Isomer",null,null,0]
["Condensation/dehydration (-NH3)","H2O","NH3",0.984016]
["Aminotransferase","NH3","O",1.031634]
["hydrogenation/dehydrogenation","H2",null,2.01565]
["Oxidation with dehydrogenation","O","H2",13.979265]
["tertiary amine","N",null,14.003074]
["Methylation","CH2",null,14.01565]
["secondary amine","NH",null,15.010899]
["hydroxylation (-H)","OH","H",15.994915]
["primary amine","NH2",null,16.018724]
["Ammonia","NH3",null,17.026549]
["condensation/dehydration","H2O",null,18.010565]
["C2H2","C2H2",null,26.01565]
["Formic Acid (-H2O)","CH2O2","H2O",27.994915]
["ethyl addition (-H2O)","C2H6O","H2O",28.0313]
["Dioxygenation","O2",null,31.98983]
["H2O2","H2O2",null,34.00548]
["acetylation (-H2O)","C2H4O2","H2O",42.010565]
["Amidinohydrolase","CH4N2O","H2O",42.021798]
["Ethanolamine (-H2O)","C2H6NO","H2O",42.034374]
["CHNO","CHNO",null,43.005814]
["Carboxylation","CO2",null,43.98983]
["carbamoyl P transfer (-H2PO4)","CH4O5NP","H2PO4",44.013639]
["CHO2","CHO2",null,44.997655]
["CO2H2","CO2H2",null,46.00548]
["glyoxylate (-H2O)","C2H2O3","H2O",55.98983]
["PolyamineReactionA","C2H4N2",null,56.037448]
["Glycine","C2H5NO2","H2O",57.021464]
["acetone (-H)","C3H5O",null,57.03404]
["Polyamine Synthase","C3H7N",null,57.057849]
["acetylation (-H)","C2H3O2",null,59.013305]
["urea addition (-H)","CH3N2O",null,59.024538]
["Acetyl CoA + H2O (-CoASH)","C2H4O2",null,60.02113]
["Mevalonate-5-pyrophosphate decarboxylase ","CH2O3",null,62.000395]
["isoprene addition (-H)","C5H7",null,67.054775]
["Alanine","C3H7NO2","H2O",71.037114]
["sulfate (-H2O)","SH2O4","H2O",79.956816]
["phosphate","HPO3",null,79.966332]
["Sulphate (-H2O)","H3SO4","H2O",80.964641]
["acetotacetate (-H2O)","C4H6O3","H2O",84.02113]
["malonyl group (-H2O)","C3H4O4","H2O",86.000395]
["Choline (-H2O)","C5H14NO","H2O",86.096974]
["Serine","C3H7NO3","H2O",87.032029]
["Inorganic Phosphate","HPO4",null,95.961247]
["Proline","C5H9NO2","H2O",97.052764]
["Valine","C5H11NO2","H2O",99.068414]
["Threonine","C4H9NO3","H2O",101.047679]
["Erythose (-H2O)","C4H8O4","H2O",102.031695]
["Cysteine (-H2O)","C3H7NO2S","H2O",103.009185]
["Cysteine (-H2)","C3H7NO2S","H2",119.0041]
["Cysteine","C3H7NO2S",null,121.01975]
["cytosine (-H)","C4H4N3O",null,110.035437]
["uracil (-H)","C4H3N2O2",null,111.019453]
["Leucine","C6H13NO2","H2O",113.084064]
["Asparagine","C4H8N2O3","H2O",114.042928]
["Ornithine (-H2O)","C5H12N2O2","H2O",114.079313]
["Aspartic Acid","C4H7NO4","H2O",115.026944]
["thymine (-H)","C5H5N2O2",null,125.035103]
["Glutamine","C5H10N2O3","H2O",128.058578]
["Lysine","C6H14N2O2","H2O",128.094963]
["PolyamineReactionB","C7H16N2",null,128.131348]
["Glutamic Acid","C5H9NO4","H2O",129.042594]
["Methionine","C5H11NO2S","H2O",131.040485]
["D-Ribose (-H2O) (ribosylation)","C5H10O5","H2O",132.04226]
["adenine (-H)","C5H4N5",null,134.04667]
["Histidine","C6H9N3O2","H2O",137.058912]
["Phenylalanine","C9H11NO2","H2O",147.068414]
["guanine (-H)","C5H4N5O",null,150.041585]
["Arginine","C6H14N4O2","H2O",156.101111]
["diphosphate","H3O6P2",null,160.940489]
["monosaccharide (-H2O)","C6H12O6","H2O",162.052825]
["Tyrosine","C9H11NO3","H2O",163.063329]
["Glucuronic Acid (-H2O)","C6H10O7","H2O",176.03209]
["C6H10O6","C6H10O6",null,178.04774]
["Tryptophan","C11H12N2O2","H2O",186.079313]
["Oxidised glucuronide","C6H8O7",null,192.027005]
["Cystine","C6H10N2O3S2",null,222.013285]
["thymidine (-H2O)","C10H14N2O5","H2O",224.079708]
["uridine (-H2O)","C9H12N2O6","H2O",226.058973]
["biotinyl (-H2O)","C10H16N2O3S","H2O",226.077599]
["pyridoxal phosphate (-H2O)","C8H10NO6P","H2O",229.014011]
["palmitoylation (-H2O)","C16H32O2","H2O",238.229665]
["glucose-N-Phosphate (-H2O)","C6H13O9P","H2O",242.019157]
["biotinyl (-H)","C10H15N2O3S",null,243.080339]
["adenosine (-H2O)","C10H13N5O4","H2O",249.08619]
["guanosine (-H2O)","C10H13N5O5","H2O",265.081105]
["Sphingosine (-H2O)","C18H37NO2","H2O",281.271864]
["glutathione (-H2O)","C10H17N3O6S","H2O",289.073243]
["glutathione (-H2)","C10H17N3O6S","H2",305.068158]
["glutathione","C10H17N3O6S",null,307.083808]
["thymidine 5' monophosphate (-H2O)","C10H15N2O8P","H2O",304.04604]
["cytidine 5' monophsophate (-H2O)","C9H14N3O8P","H2O",305.041289]
["uridine 5' monophosphate (-H2O)","C9H13N2O9P","H2O",306.025305]
["2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase ","C9H14N3O8P",null,323.051854]
["adenylate (-H2O)","C10H14N5O7P","H2O",329.052522]
["Adenosine 5'monophosphate (-H2O)","C10H14N5O7P","H2O",329.052522]
["disaccharide (-H2O)","C12H22O12","H2O",340.100565]
["Guanosine 5- monophosphate (-H2O)","C10H14N5O8P","H2O",345.047437]
["deoxythymidine 5' diphosphate (-H2O)","C10H16N2O11P2","H2O",384.012372]
["cytidine 5' diphosphate (-H2O)","C9H15N3O11P2","H2O",385.007621]
["uridine 5' diphosphate (-H2O)","C9H14N2O12P2","H2O",385.991637]
["Adenosine 5'-diphosphate (-H2O)","C10H15N5O10P2","H2O",409.018854]
["Guanosine 5- diphosphate (-H2O)","C10H15N5O11P2","H2O",425.013769]
["trisaccharide (-H2O)","C18H32O16","H2O",486.158475]
["CoASH (-h2o -C4H4O5)","C17H30N7O10P3S",null,617.098775]
["CoASH (-glycine)","C19H31N6O14P3S",null,692.083186]
["Trypanothione (-H2O)","C27H49N9O10S2","H2O",705.293818]
["Trypanothione (-H2)","C27H49N9O10S2","H2",721.288733]
["Trypanothione","C27H49N9O10S2",null,723.304383]
["CoASH (-H2CO2)","C20H34N7O14P3S",null,721.109735]
["co-enzyme A (-H2O)","C21H36N7O16P3S","H2O",749.10465]
["Thyroxine (-H2O)","C15H11NO4I4","H2O",758.676136]
["HMG-CoA reductase ","C21H32N7O16P3S",null,763.083915]
["co-enzyme A (-H)","C21H35N7O16P3S",null,766.10739]