Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67539
Common Name:	Benzyl nicotinate
Systematic Name:	benzyl pyridine-3-carboxylate
RefMet Name:	Benzyl nicotinate
Synonyms:	Nicotinic acid benzyl ester; Benzyl pyridine-3-carboxylate; Pycaril; Pykaryl [PubChem Synonyms]
Exact Mass:	213.0790 (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:	C13H11NO2
InChIKey:	KVYGGMBOZFWZBQ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzyloxycarbonyls [C0001097]
ClassyFire direct parent:	Benzyloxycarbonyls [C0001097]
SMILES:	c1ccc(cc1)COC(=O)c1cccnc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7191
CHEBI ID:	31268
HMDB ID:	HMDB0249074
KEGG ID:	C12865
EPA CompTox DB:	DTXCID5026542
Plant Metabolite Hub(Pmhub):	MS000023178

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