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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2013-07-22 19:49:40 UTC
Update Date2017-12-07 18:54:25 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
Disposition

Biological Location:

  Subcellular:

  Biofluid and excreta:

  Organ and components:

Source:

Role

Biological role:

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 g/LALOGPS
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 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity101.67 m³·mol⁻¹ChemAxon
Polarizability40.91 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9244000000-3a8189114436a01b64b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0018900000-2a704673c8bd5869039eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054o-7139100000-6e45dcc73dc24e0983a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fdo-9761000000-59b9cce8c9fd35006728View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0011900000-32cf5d6c4902a297cf6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-07fr-2139100000-d2dcb71304d884985276View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-6961000000-74803fa1d42182603315View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
NameSMPDB/PathwhizKEGG
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
      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