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
ClassyFire class:	Pyridines and derivatives
ClassyFire subclass:	Pyrrolidinylpyridines
ClassyFire direct parent:	Pyrrolidinylpyridines
SMILES:	c1cc(cnc1)C1CCC(=O)N1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	413
CHEBI ID:	89406
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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.