Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71142
Common Name:	Nicotine isomethonium ion
Systematic Name:	1-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium
RefMet Name:	N-Methylnicotinium
Synonyms:	CPD-3183 [PubChem Synonyms]
Exact Mass:	178.1470 (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:	C11H18N2
InChIKey:	HIOROZIUERMMRQ-NSHDSACASA-O
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyrrolidinylpyridines [C0001975]
ClassyFire direct parent:	Pyrrolidinylpyridines [C0001975]
SMILES:	C[n+]1cccc(c1)[C@@H]1CCC[NH+]1C
Studies:	Available studies (via RefMet name)

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PubChem CID:	25203099
HMDB ID:	HMDB0001009
MetaCyc ID:	CPD-3183

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