Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201484
Common Name:	Benzoylcarnitine
Systematic Name:	(3R)-3-benzoyloxy-4-(trimethylammonio)butanoate
RefMet Name:	Benzoylcarnitine
Synonyms:	[PubChem Synonyms]
Exact Mass:	265.1314 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C14H19NO4
InChIKey:	AWUHAZDZHNWQAG-GFCCVEGCSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzoic acids and derivatives
ClassyFire direct parent:	Benzoic acid esters
SMILES:	C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)c1ccccc1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	129022
HMDB ID:	HMDB0240664
Chemspider ID:	114314

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