Metabolomics Structure Database

 
MW REGNO: 50043
Common Name:Acetyl-CoA
Systematic Name:3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
RefMet Name:Acetyl-CoA
Synonyms:AcCoA; S-acetyl-CoA; S-acetyl-coenzyme A [PubChem Synonyms]
Exact Mass:
809.1258 (neutral)    Calculate m/z:
Formula:C23H38N7O17P3S
InChIKey:ZSLZBFCDCINBPY-ZSJPKINUSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty esters [FA07]
LIPID MAPS subclass:Fatty acyl CoAs [FA0705]
MoNA MS spectra:View MS spectra
SMILES:CC(=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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External database links:

PubChem CID:444493
LIPID MAPS ID:LMFA07050281
CHEBI ID:15351
HMDB ID:HMDB0001206
KEGG ID:C00024
MetaCyc ID:ACETYL-COA

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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