Metabolomics Structure Database

 
MW REGNO: 51363
Common Name:Hexanoyl-CoA
Systematic Name:3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
RefMet Name:Hexanoyl-CoA
Synonyms:Coenzyme A, S-hexanoate; Hexanoyl-coenzyme A; S-Hexanoyl-coenzym-A; S-hexanoyl-CoA; S-hexanoyl-coenzyme-A; caproyl-CoA; caproyl-coenzyme A; n-hexanoyl-CoA; n-hexanoyl-coenzyme A [PubChem Synonyms]
Exact Mass:
865.1884 (neutral)    Calculate m/z:
Formula:C27H46N7O17P3S
InChIKey:OEXFMSFODMQEPE-HDRQGHTBSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty esters [FA07]
LIPID MAPS subclass:Fatty acyl CoAs [FA0705]
SMILES:CCCCCC(=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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External database links:

PubChem CID:449118
LIPID MAPS ID:LMFA07050328
CHEBI ID:27540
HMDB ID:HMDB0002845
KEGG ID:C05270
MetaCyc ID:HEXANOYL-COA
Plant Metabolite Hub(Pmhub):MS000018634

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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