Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51673
Common Name:	Nornicotine
Systematic Name:	3-[(2S)-pyrrolidin-2-yl]pyridine
RefMet Name:	Nornicotine
Synonyms:	(S)-1'-demethylnicotine; 1'-demethyl nicotine; S-(-)-nornicotine; l-nor-nicotine [PubChem Synonyms]
Exact Mass:	148.1000 (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:	C9H12N2
InChIKey:	MYKUKUCHPMASKF-VIFPVBQESA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyrrolidinylpyridines [C0001975]
ClassyFire direct parent:	Pyrrolidinylpyridines [C0001975]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(cnc1)[C@@H]1CCCN1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	91462
CHEBI ID:	28313
HMDB ID:	HMDB0001126
MetaCyc ID:	CPD-2748
Plant Metabolite Hub(Pmhub):	MS000002277

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