Metabolomics Structure Database

 
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:
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](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)[n]1c[n]c2c(N)[n]c[n]c12
Studies:Available studies (via RefMet name)

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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

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