Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	65144
Common Name:	(-)-cotinine
Systematic Name:	(5S)-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one
RefMet Name:	Cotinine
Synonyms:	(S)-(-)-Cotinine; (S)-1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone; (S)-Cotinine; cotinine [PubChem Synonyms]
Exact Mass:	176.0950 (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:	C10H12N2O
InChIKey:	UIKROCXWUNQSPJ-VIFPVBQESA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyrrolidinylpyridines [C0001975]
ClassyFire direct parent:	Pyrrolidinylpyridines [C0001975]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CN1[C@@H](CCC1=O)c1cccnc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	854019
CHEBI ID:	68641
HMDB ID:	HMDB0001046
BMRB ID:	bmse000577
MetaCyc ID:	CPD-2742
NP-MRD ID(NMR):	NP0002801
Plant Metabolite Hub(Pmhub):	MS000000311

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	166.17 Å3 molecule-1
Toplogical Polar Sufrace Area:	33.20 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	1.37
Molar Refractivity:	48.98
Fraction sp3 Carbons:	0.40
sp3 Carbons:	4

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