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CHEBI:71182 - trans-3-hydroxycotinine

Default Structure
ChEBI IDCHEBI:71182
ChEBI Nametrans-3-hydroxycotinine
Stars
ASCII Nametrans-3-hydroxycotinine
DefinitionAn N-alkylpyrrolidine that is cotinine substituted at position C-3 by a hydroxy group (the 3R,5S-diastereomer).
Last Modified9 September 2016
Submittermwilliams
DownloadsMolfile
FormulaC10H12N2O2
Net Charge0
Average Mass192.218
Monoisotopic Mass192.08988
SMILES[H][C@@]1(c2cccnc2)C[C@@H](O)C(=O)N1C
InChIInChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9+/m0/s1
InChIKeyXOKCJXZZNAUIQN-DTWKUNHWSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
trans-3-hydroxycotinine (CHEBI:71182) has functional parent (−)-cotinine (CHEBI:68641)
trans-3-hydroxycotinine (CHEBI:71182) is a N-alkylpyrrolidine (CHEBI:46775)
trans-3-hydroxycotinine (CHEBI:71182) is a pyridines (CHEBI:26421)
trans-3-hydroxycotinine (CHEBI:71182) is a pyrrolidin-2-ones (CHEBI:74223)
trans-3-hydroxycotinine (CHEBI:71182) is a pyrrolidine alkaloid (CHEBI:26456)
Incoming Relation(s)
trans-3-hydroxycotinine β-D-glucuronide (CHEBI:133206) has functional parent trans-3-hydroxycotinine (CHEBI:71182)
IUPAC Name 
(3R,5S)-3-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one
Synonyms  Source
3-Hydroxy-1-methyl-5-(3-pyridinyl)-2-pyrrolidinoneHMDB
(3R-trans)-3-hydroxy-1-methyl-5-(3-pyridinyl)-2-PyrrolidinoneHMDB
trans-3'-HydroxycotinineHMDB
HydroxycotinineHMDB
Manual XrefsDatabases
CPD-2750MetaCyc
HMDB0001390HMDB
Registry NumbersSources
Reaxys:11561Reaxys
CAS:34834-67-8ChemIDplus
Citations