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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:83529 -
N
,
O
-didesmethylvenlafaxine
Main
ChEBI Ontology
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ChEBI Name
N
,
O
-didesmethylvenlafaxine
ChEBI ID
CHEBI:83529
ChEBI ASCII Name
N,O-didesmethylvenlafaxine
Definition
A 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.
Stars
This entity has been manually annotated by the ChEBI Team.
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Molfile
Formula
C15H23NO2
Net Charge
0
Average Mass
249.34860
Monoisotopic Mass
249.17288
InChI
InChI=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
InChIKey
MMSWXJSQCAEDLK-UHFFFAOYSA-N
SMILES
CNCC(c1ccc(O)cc1)C1(O)CCCCC1
Roles Classification
Chemical Role
(s):
Bronsted base
A molecular entity capable of accepting a hydron from a donor (Br
o
nsted acid).
(via
organic amino compound
)
Biological Role
(s):
drug metabolite
marine xenobiotic metabolite
Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
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
-desmethyldesvenlafaxine
ChEBI
Registry Numbers
Types
Sources
135308-74-6
CAS Registry Number
ChemIDplus
8846364
Reaxys Registry Number
Reaxys
Last Modified
18 November 2014