Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	65498
Common Name:	trans-3-hydroxycotinine
Systematic Name:	(3R,5S)-3-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one
RefMet Name:	trans-3-Hydroxycotinine
Synonyms:	(3R-trans)-3-hydroxy-1-methyl-5-(3-pyridinyl)-2-Pyrrolidinone; 3-Hydroxy-1-methyl-5-(3-pyridinyl)-2-pyrrolidinone; Hydroxycotinine; trans-3'-Hydroxycotinine [PubChem Synonyms]
Exact Mass:	192.0899 (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:	C10H12N2O2
InChIKey:	XOKCJXZZNAUIQN-DTWKUNHWSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyridines and derivatives
ClassyFire subclass:	Pyrrolidinylpyridines
ClassyFire direct parent:	Pyrrolidinylpyridines
Massbank MS spectra:	View MS spectra
SMILES:	CN1[C@@H](C[C@H](C1=O)O)c1cccnc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	107963
CHEBI ID:	71182
HMDB ID:	HMDB0001390
MetaCyc ID:	CPD-2750

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	174.96 Å3 molecule-1
Toplogical Polar Sufrace Area:	53.43 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	0.63
Molar Refractivity:	50.88
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