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CHEBI:83529 - N,O-didesmethylvenlafaxine

ChEBI IDCHEBI:83529
ChEBI NameN,O-didesmethylvenlafaxine
Stars
ASCII NameN,O-didesmethylvenlafaxine
DefinitionA secondary amino compound that is N-methylethanamine substituted by a 1-hydroxycyclohexyl and a 4-hydroxyphenyl group at position 1. It is a metabolite of the drug venlafaxine.
Last Modified18 November 2014
DownloadsMolfile
FormulaC15H23NO2
Net Charge0
Average Mass249.354
Monoisotopic Mass249.17288
SMILESCNCC(c1ccc(O)cc1)C1(O)CCCCC1
InChIInChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
InChIKeyMMSWXJSQCAEDLK-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
marine xenobiotic metabolite  Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.
ChEBI Ontology
Outgoing Relation(s)
N,O-didesmethylvenlafaxine (CHEBI:83529) has role drug metabolite (CHEBI:49103)
N,O-didesmethylvenlafaxine (CHEBI:83529) has role marine xenobiotic metabolite (CHEBI:83399)
N,O-didesmethylvenlafaxine (CHEBI:83529) is a cyclohexanols (CHEBI:23480)
N,O-didesmethylvenlafaxine (CHEBI:83529) is a phenols (CHEBI:33853)
N,O-didesmethylvenlafaxine (CHEBI:83529) is a secondary amino compound (CHEBI:50995)
IUPAC Name 
4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenol
Synonym  Source
N-desmethyldesvenlafaxineChEBI
Registry NumbersSources
Reaxys:8846364Reaxys
CAS:135308-74-6ChemIDplus