Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67593
Common Name:	Nicotyrine
Systematic Name:	3-(1-methylpyrrol-2-yl)pyridine
RefMet Name:	Nicotyrine
Synonyms:	beta-Nicotyrine; alpha-Nicotyrine; 3,2'-Nicotyrine; 1-Methyl-2-(3-pyridyl)pyrrole; 3-(1-Methyl-2-pyrrolyl)pyridine [PubChem Synonyms]
Exact Mass:	158.0844 (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:	C10H10N2
InChIKey:	RYFOJXFXERAMLS-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyridines and derivatives [C0000089]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
SMILES:	Cn1cccc1c1cccnc1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	10249
CHEBI ID:	7564
HMDB ID:	HMDB0255591
KEGG ID:	C10161
Plant Metabolite Hub(Pmhub):	MS000021430

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