Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37479
Common Name:	Trigonelline
Systematic Name:	1-methylpyridin-1-ium-3-carboxylate
RefMet Name:	Trigonelline
Synonyms:	[PubChem Synonyms]
Exact Mass:	137.0477 (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:	C7H7NO2
InChIKey:	WWNNZCOKKKDOPX-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[n+]1cccc(c1)C(=O)[O-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5570
CHEBI ID:	18123
HMDB ID:	HMDB0000875
KEGG ID:	C01004
Chemspider ID:	5369
METLIN ID:	273
MetaCyc ID:	METHYLNICOTINATE
NP-MRD ID(NMR):	NP0000018
EPA CompTox DB:	DTXCID906230
Plant Metabolite Hub(Pmhub):	MS000007667
PhytoHub ID:	PHUB001378

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