Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50146
Common Name:	Oleoyl-CoA
Systematic Name:	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
RefMet Name:	Oleoyl-CoA
Synonyms:	(9Z)-octadec-9-enoyl-CoA; (9Z)-octadec-9-enoyl-coenzyme A; Oleoyl-coenzyme A; S-Oleoylcoenzyme A; S-[(9Z)-octadec-9-enoyl]-CoA; S-[(9Z)-octadec-9-enoyl]-coenzyme A; S-oleoyl-CoA; cis-9-octadecenoyl-CoA; cis-9-octadecenoyl-coenzyme A; cis-Delta(9)-octadecenoyl-CoA; cis-Delta(9)-octadecenoyl-coenzyme A [PubChem Synonyms]
Exact Mass:	1031.3605 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C39H68N7O17P3S
InChIKey:	XDUHQPOXLUAVEE-BPMMELMSSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl CoAs [FA0705]
SMILES:	CCCCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5497111
LIPID MAPS ID:	LMFA07050356
CHEBI ID:	15534
HMDB ID:	HMDB0001322
KEGG ID:	C00510
MetaCyc ID:	OLEOYL-COA
Plant Metabolite Hub(Pmhub):	MS000016887

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y