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3-oxotetradecanoyl-CoA

PropertiesImage
MNX_IDMNXM1103776 Image of MNXM1103776
referencechebi:62543
formulaC35H56N7O18P3S
global charge-4
mol weight987.853
InChIKeyIQNFBGHLIVBNOU-QSGBVPJFSA-J
InChIInChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t24-,28-,29-,30+,34-/m1/s1
SMILESCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t24-,28-,29-,30+,34-/m1/s1 Image of MNXM1103776
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][C:23]([CH2:18][C:26](=[O:45])[S:64][CH2:17][CH2:16][N:37]=[C:25]([CH2:14][CH2:15][N:38]=[C:33]([C@@H:30]([C:35]([CH3:2])([CH3:3])[CH2:20][O:57][P:63]([OH:54])(=[O:55])[O:60][P:62]([OH:52])(=[O:53])[O:56][CH2:19][C@@H:24]1[C@@H:29]([O:59][P:61]([OH:49])([OH:50])=[O:51])[C@@H:28]([OH:46])[C@H:34]([N:42]2[CH:22]=[N:41][C:27]3=[C:31]([NH2:36])[N:39]=[CH:21][N:40]=[C:32]32)[O:58]1)[OH:47])[OH:48])[OH:44])=[O:43]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 11
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:62543
chebi:62543
IQNFBGHLIVBNOU-QSGBVPJFSA-J 		3-oxotetradecanoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
3-oxo-myristoyl-CoA(4-)
3-oxomyristoyl-CoA(4-)
3-oxotetradecanoyl-CoA(4-)

bigg.metabolite:3otdcoa
biggM:3otdcoa
sabiork.compound:2738
sabiorkM:2738
kegg.compound:C05261
keggC:C05261
IQNFBGHLIVBNOU-QSGBVPJFSA-J
IQNFBGHLIVBNOU-QSGBVPJFSA-N 		3-Oxotetradecanoyl-CoA
hmdb:HMDB0003935
IQNFBGHLIVBNOU-QSGBVPJFSA-N 		3-Oxotetradecanoyl-CoA
3-Oxomyristoyl-CoA
3-Oxomyristoyl-coenzyme A
3-oxotetradecanoyl-coa
5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}3'-phosphoadenosine
S-(3-Oxotetradecanoate
S-(3-Oxotetradecanoate) CoA
S-(3-Oxotetradecanoate) coenzyme A
S-(3-Oxotetradecanoic acid
{[(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-[(3-oxotetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

seed.compound:cpd12689
seedM:cpd12689
IQNFBGHLIVBNOU-QSGBVPJFSA-J 		3-Oxotetradecanoyl-CoA
3-oxo-myristoyl-CoA
3-oxotetradecanoyl-CoA
3otdcoa

vmhM:3otdcoa
vmhmetabolite:3otdcoa
IQNFBGHLIVBNOU-QSGBVPJFSA-J 		3-Oxotetradecanoyl-CoA
{[(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-[(3-oxotetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]

lipidmaps:LMFA07050256
lipidmapsM:LMFA07050256
IQNFBGHLIVBNOU-QSGBVPJFSA-N 		3-ketotetradecanoyl-CoA
3-oxomyristoyl-CoA
3-oxotetradecanoyl-CoA
CoA 14:1
O

metacyc.compound:CPD-10284
metacycM:CPD-10284
IQNFBGHLIVBNOU-QSGBVPJFSA-J 		3-oxomyristoyl-CoA
3-oxotetradecanoyl-CoA

SLM:000001022
slm:000001022
IQNFBGHLIVBNOU-QSGBVPJFSA-J 		3-oxotetradecanoyl-CoA

reactome:R-ALL-77269
reactomeM:R-ALL-77269
CHEBI:28726
chebi:28726
IQNFBGHLIVBNOU-QSGBVPJFSA-N 		3-oxotetradecanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
3-Oxotetradecanoyl-CoA
3-oxomyristoyl-CoA

hmdb:HMDB0006527
hmdb:HMDB03935
hmdb:HMDB06527
chebi:1654
chebi:20183
biggM:M_3otdcoa
keggC:M_C05261
seedM:M_cpd12689
vmhM:M_3otdcoa 		secondary/obsolete/fantasy identifier