Metabolomics Structure Database

 
MW REGNO: 4428
Common Name:Acetoacetyl-CoA
Systematic Name:Acetoacetyl-CoA
RefMet Name:Acetoacetyl-CoA
Synonyms: [PubChem Synonyms]
Exact Mass:
851.1363 (neutral)    Calculate m/z:
Formula:C25H40N7O18P3S
InChIKey:OJFDKHTZOUZBOS-CITAKDKDSA-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)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 |&1:17,33,35,36,38|
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:92153
LIPID MAPS ID:LMFA07050030
CHEBI ID:15345
HMDB ID:HMDB0001484
KEGG ID:C00332
MetaCyc ID:ACETOACETYL-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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