Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206785
Common Name:	Benzoylnorecgonine
Systematic Name:	3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid
RefMet Name:	Benzoylnorecgonine
Synonyms:	Norbenzoylecgonine [PubChem Synonyms]
Exact Mass:	275.1158 (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:	C15H17NO4
InChIKey:	CMYJDRSCSOXYHG-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzoic acids and derivatives
ClassyFire direct parent:	Benzoic acid esters
SMILES:	c1ccc(cc1)C(=O)OC1CC2CCC(C1C(=O)O)N2
Studies:	Available studies (via RefMet name)

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PubChem CID:	415793
HMDB ID:	HMDB0249054
Chemspider ID:	368128

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