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Record Information
Version3.6
Creation Date2013-07-22 19:49:40 UTC
Update Date2017-08-18 12:58:46 UTC
HMDB IDHMDB0061128
Secondary Accession Numbers
  • HMDB61128
Metabolite Identification
Common Name5-Hydroxy, 6-methoxy duloxetine sulfate
Description5-Hydroxy, 6-methoxy duloxetine sulfate is a metabolite of duloxetine. Duloxetine (sold under the brand names Cymbalta, Ariclaim, Xeristar, Yentreve, Duzela) is a serotonin-norepinephrine reuptake inhibitor (SNRI) manufactured and marketed by Eli Lilly. It is effective for major depressive disorder and generalized anxiety disorder (GAD). (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H21NO7S
Average Molecular Weight407.438
Monoisotopic Molecular Weight407.103872721
IUPAC Name{5-[1-(furan-2-yl)-3-(methylamino)propoxy]-2-methoxynaphthalen-1-yl}oxidanesulfonic acid
Traditional Name{5-[1-(furan-2-yl)-3-(methylamino)propoxy]-2-methoxynaphthalen-1-yl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H]C(CCNC)(OC1=C2C=CC(OC)=C(OS(O)(=O)=O)C2=CC=C1)C1=CC=CO1
InChI Identifier
InChI=1S/C19H21NO7S/c1-20-11-10-17(16-7-4-12-25-16)26-15-6-3-5-14-13(15)8-9-18(24-2)19(14)27-28(21,22)23/h3-9,12,17,20H,10-11H2,1-2H3,(H,21,22,23)
InChI KeyBIOIJFFUDCEYJH-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassNaphthalenes
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Arylsulfate
  • Anisole
  • Alkyl aryl ether
  • Aralkylamine
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Furan
  • Organic sulfuric acid or derivatives
  • Heteroaromatic compound
  • Secondary amine
  • Ether
  • Secondary aliphatic amine
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
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 Solubility0.049 mg/mLALOGPS
logP1.46ALOGPS
logP1.19ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)9.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area107.23 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity101.67 m3·mol-1ChemAxon
Polarizability40.91 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableNormal
    details
    UrineExpected but not Quantified Not AvailableNot AvailableNormal
      details
      Abnormal Concentrations
      Not Available
      Associated Disorders and Diseases
      Disease ReferencesNone
      Associated OMIM IDsNone
      DrugBank IDNot Available
      DrugBank Metabolite IDDBMET00750
      Phenol Explorer Compound IDNot Available
      Phenol Explorer Metabolite IDNot Available
      FoodDB IDNot Available
      KNApSAcK IDNot Available
      Chemspider IDNot Available
      KEGG Compound IDNot Available
      BioCyc IDNot Available
      BiGG IDNot Available
      Wikipedia LinkNot Available
      NuGOwiki LinkHMDB0061128
      METLIN IDNot Available
      PubChem CompoundNot Available
      PDB IDNot Available
      ChEBI IDNot Available
      References
      Synthesis ReferenceNot Available
      Material Safety Data Sheet (MSDS)Not Available
      General ReferencesNot Available