Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50950
Common Name:	(S)-6-hydroxynicotine
Systematic Name:	5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol
RefMet Name:	(S)-6-Hydroxynicotine
Synonyms:	(S)-5-(1-methyl-pyrrolidin-2-yl)-1H-pyridin-2-one; (S)-5-(1-methyl-pyrrolidin-2-yl)-pyridin-2-ol; l-6-hydroxynicotine [PubChem Synonyms]
Exact Mass:	178.1106 (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:	C10H14N2O
InChIKey:	ATRCOGLZUCICIV-VIFPVBQESA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyridines and derivatives
ClassyFire subclass:	Pyrrolidinylpyridines
ClassyFire direct parent:	Pyrrolidinylpyridines
SMILES:	CN1CCC[C@H]1c1ccc(nc1)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	439383
CHEBI ID:	17532

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