Metabolomics Structure Database

 
MW REGNO: 51361
Common Name:trans-oct-2-enoyl-CoA
Systematic Name:3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-oct-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
RefMet Name:2E-Octenoyl-CoA
Synonyms:(2E)-octenoyl-coenzyme A; 2,3-trans-octenoyl coenzyme A; 2E-octenoyl-CoA; 2E-octenoyl-coenzyme A; oct-2-trans-enoyl-CoA; oct-trans-2-enoyl-CoA; trans-2-octenoyl-coenzyme A; trans-oct-2-enoyl-coenzyme A [PubChem Synonyms]
Exact Mass:
891.2040 (neutral)    Calculate m/z:
Formula:C29H48N7O17P3S
InChIKey:CPSDNAXXKWVYIY-NTLMCJQISA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty esters [FA07]
LIPID MAPS subclass:Fatty acyl CoAs [FA0705]
SMILES:CCCCC/C=C/C(=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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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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