Metabolomics Structure Database

 
MW REGNO: 50130
Common Name:Benzoyl-CoA
Systematic Name:3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(benzoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
Synonyms:S-benzoyl-coenzyme A; benzoyl-S-coenzyme A; benzoyl-coenzyme A [PubChem Synonyms]
Exact Mass:
871.1414 (neutral)    Calculate m/z:
Formula:C28H40N7O17P3S
InChIKey:VEVJTUNLALKRNO-TYHXJLICSA-N
ClassyFire superclass:Lipids and lipid-like molecules [C0000012]
SMILES:CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)c1ccccc1)O
Studies:-

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External database links:

PubChem CID:9543169
CHEBI ID:15515
HMDB ID:HMDB0002252
MetaCyc ID:BENZOYLCOA
Plant Metabolite Hub(Pmhub):MS000016219

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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