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12-methyltetradecanoyl-coA

PropertiesImage
MNX_IDMNXM1582021 Image of MNXM1582021
referencemetacycM:CPD-20650
formulaC36H60N7O17P3S
global charge-4
mol weight987.897
InChIKeyDMDFNZDSUOPLQS-ZJHONPRDSA-J
InChIInChI=1S/C36H64N7O17P3S/c1-5-24(2)14-12-10-8-6-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/t24?,25-,29-,30-,31+,35-/m1/s1
SMILESCCC(C)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C36H64N7O17P3S/c1-5-24(2)14-12-10-8-6-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24?,25-,29-,30-,31+,35-/m1/s1 Image of MNXM1582021
SMILES (mnx)[CH3:1][CH2:5][CH:24]([CH3:2])[CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][C:27](=[O:45])[S:64][CH2:19][CH2:18][NH:38][C:26]([CH2:16][CH2:17][NH:39][C:34]([C@@H:31]([C:36]([CH3:3])([CH3:4])[CH2:21][O:57][P:63]([OH:54])(=[O:55])[O:60][P:62]([OH:52])(=[O:53])[O:56][CH2:20][C@@H:25]1[C@@H:30]([O:59][P:61]([OH:49])(=[O:50])[OH:51])[C@@H:29]([OH:46])[C@H:35]([n:43]2[cH:23][n:42][c:28]3[c:32]([NH2:37])[n:40][cH:22][n:41][c:33]32)[O:58]1)[OH:47])=[O:48])=[O:44]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

metacyc.compound:CPD-20650
metacycM:CPD-20650
seed.compound:cpd31874
seedM:cpd31874
DMDFNZDSUOPLQS-ZJHONPRDSA-J 		12-methyltetradecanoyl-coA
hmdb:HMDB0100000
DMDFNZDSUOPLQS-ZJHONPRDSA-N 		Anteisopentadecanoyl-CoA
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(12-methyltetradecanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(12-methyltetradecanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(12-methyltetradecanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
12-methyltetradecanoyl-CoA
12-methyltetradecanoyl-coenzyme A
CoA(a-15:0)
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(12-methyltetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
anteisopentadecanoyl-CoA
anteisopentadecanoyl-coenzyme A
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(12-methyltetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

vmhM:aiptdcacoa
vmhM:aiptdcacoa
vmhmetabolite:aiptdcacoa
vmhmetabolite:aiptdcacoa
DMDFNZDSUOPLQS-ZJHONPRDSA-J 		Fa4coa,Anteiso-C15:0 CoA Anteisopentadecanoyl-CoA

vmhM:aipdcoa
vmhM:aipdcoa
seedM:M_cpd31874
vmhM:M_aiptdcacoa 		secondary/obsolete/fantasy identifier