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Record Information
Version3.6
Creation Date2012-09-06 15:00:22 UTC
Update Date2016-02-11 01:27:38 UTC
HMDB IDHMDB13892
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Desmethylvenlafaxine
DescriptionN-Desmethylvenlafaxine is only found in individuals that have used or taken Venlafaxine. N-Desmethylvenlafaxine is a metabolite of Venlafaxine. N-desmethylvenlafaxine belongs to the family of Tyrosols and Derivatives. These are compounds containing an hydroxyethyl group atached to the C4 carbon of a phenol group.
Structure
Thumb
Synonyms
ValueSource
NorvenlafaxineChEBI
Chemical FormulaC16H25NO2
Average Molecular Weight263.3752
Monoisotopic Molecular Weight263.188529049
IUPAC Name1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol
Traditional Name1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol
CAS Registry NumberNot Available
SMILES
CNCC(C1=CC=C(OC)C=C1)C1(O)CCCCC1
InChI Identifier
InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
InChI KeyInChIKey=MKAFOJAJJMUXLW-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
  • Endogenous
Biofunction
  • Waste products
Application
  • Pharmaceutical, waste
Cellular locations
  • Extracellular
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.077 mg/mLALOGPS
logP2.9ALOGPS
logP2.36ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)14.42ChemAxon
pKa (Strongest Basic)9.78ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area41.49 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity77.73 m3·mol-1ChemAxon
Polarizability30.53 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Extracellular
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
Pathways
NameSMPDB LinkKEGG Link
Venlafaxine Metabolism PathwaySMP00636Not Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableTaking drug identified by DrugBank entry
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableTaking drug identified by DrugBank entry
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00055
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2741972
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB13892
Metagene LinkHMDB13892
METLIN IDNot Available
PubChem Compound3501942
PDB IDNot Available
ChEBI ID261282
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available