Metabolomics Structure Database

 
MW REGNO: 4404
Common Name:Lauroyl-coenzyme A
Systematic Name:Dodecanoyl-CoA
Synonyms: [PubChem Synonyms]
Exact Mass:
949.2823 (neutral)    Calculate m/z:
Formula:C33H58N7O17P3S
InChIKey:YMCXGHLSVALICC-CQGYPEFWSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty esters [FA07]
LIPID MAPS subclass:Fatty acyl CoAs [FA0705]
SMILES:CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H](C([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)O
Studies:-

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External database links:

PubChem CID:16061150
CHEBI ID:15521
KEGG ID:C01832
EPA CompTox DB:DTXCID80221817
Plant Metabolite Hub(Pmhub):MS000017359

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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