Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37713
Common Name:	Norcotinine
Systematic Name:	5-(pyridin-3-yl)pyrrolidin-2-one
RefMet Name:	Norcotinine
Synonyms:	[PubChem Synonyms]
Exact Mass:	162.0793 (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:	C9H10N2O
InChIKey:	FXFANIORDKRCCA-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyrrolidinylpyridines [C0001975]
ClassyFire direct parent:	Pyrrolidinylpyridines [C0001975]
SMILES:	c1cc(cnc1)C1CCC(=O)N1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	413
HMDB ID:	HMDB0001297
Chemspider ID:	400
METLIN ID:	6142
MetaCyc ID:	CPD-2749
EPA CompTox DB:	DTXCID60813219
Plant Metabolite Hub(Pmhub):	MS000160600

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