Metabolomics Structure Database

 
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:
Formula:C10H12N2O2
InChIKey:XOKCJXZZNAUIQN-DTWKUNHWSA-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
SMILES:CN1[C@@H](C[C@H](C1=O)O)c1cccnc1
Studies:Available studies (via RefMet name)

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External database links:

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

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

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