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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 18:58:12 UTC
Update Date2021-09-14 15:45:49 UTC
HMDB IDHMDB0060766
Secondary Accession Numbers
  • HMDB60766
Metabolite Identification
Common Name4-Hydroxyatomoxetine
Description4-Hydroxyatomoxetine is a metabolite of atomoxetine. Atomoxetine is a drug approved for the treatment of attention-deficit hyperactivity disorder (ADHD). It is a selective norepinephrine reuptake inhibitor or NRI, not to be confused with selective serotonin and norepinephrine reuptake inhibitors or selective serotonin reuptake inhibitors, both of which are currently the most prescribed form of antidepressants. (Wikipedia)
Structure
Thumb
Synonyms
ValueSource
4-HydroxyatomoxetineMeSH
Chemical FormulaC17H21NO2
Average Molecular Weight271.3541
Monoisotopic Molecular Weight271.157228921
IUPAC Name3-methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenol
Traditional Name3-methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenol
CAS Registry NumberNot Available
SMILES
CNCC[C@@H](OC1=CC=C(O)C=C1C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C17H21NO2/c1-13-12-15(19)8-9-16(13)20-17(10-11-18-2)14-6-4-3-5-7-14/h3-9,12,17-19H,10-11H2,1-2H3/t17-/m1/s1
InChI KeyPPXQPRLGNSJNJM-QGZVFWFLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class4-alkoxyphenols
Direct Parent4-alkoxyphenols
Alternative Parents
Substituents
  • 4-alkoxyphenol
  • Phenoxy compound
  • M-cresol
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Toluene
  • Monocyclic benzene moiety
  • Secondary aliphatic amine
  • Ether
  • Secondary amine
  • Organonitrogen compound
  • Organopnictogen compound
  • Amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9816910
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available