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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2013-07-09 16:19:07 UTC
Update Date2017-12-07 18:52:08 UTC
HMDB IDHMDB0061110
Secondary Accession Numbers
  • HMDB61110
Metabolite Identification
Common Name6'-Hydroxybuspirone
Description6'-Hydroxybuspirone is a metabolite of buspirone. Buspirone is an anxiolytic psychoactive drug of the azapirone chemical class, and is primarily used to treat generalized anxiety disorder (GAD) Bristol-Myers Squibb (BMS) gained FDA approval of buspirone in 1986 for treatment of GAD. The patent on Buspar by Bristol-Myers Squibb expired in 2001, and buspirone is available as a generic. (Wikipedia)
Structure
Thumb
Synonyms
ValueSource
6-HydroxybuspironeChEMBL
Chemical FormulaC21H31N5O3
Average Molecular Weight401.5025
Monoisotopic Molecular Weight401.242689883
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESNot Available
InChI Identifier
InChI=1S/C21H31N5O3/c27-17-16-21(6-1-2-7-21)18(28)19(29)26(17)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9,18,28H,1-4,6-7,10-16H2
InChI KeyKOZNAHJIJGCFJJ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassDiazinanes
Direct ParentN-arylpiperazines
Alternative Parents
Substituents
  • Azaspirodecanedione
  • N-arylpiperazine
  • Azaspirodecane
  • Piperidinedione
  • Dialkylarylamine
  • Delta-lactam
  • Piperidinone
  • N-alkylpiperazine
  • Aminopyrimidine
  • Carboxylic acid imide, n-substituted
  • Piperidine
  • Pyrimidine
  • Dicarboximide
  • Carboxylic acid imide
  • Heteroaromatic compound
  • Secondary alcohol
  • Lactam
  • Tertiary amine
  • Tertiary aliphatic amine
  • Amino acid or derivatives
  • Azacycle
  • Carboxylic acid derivative
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Amine
  • Hydrocarbon derivative
  • 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 PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fv-6932000000-0a70601d084d50e3e72cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-06gl-6980400000-2ddb7059bb18388a6236View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0032900000-e44e3f9343476dc4e228View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w30-3953400000-aa9a4659f27da10b7bfbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9880000000-99454f648a8ada2e756cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0300900000-f24441c80d00b8dd2f17View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2924200000-1159546e551998487c18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01vp-9610000000-2152ff8728a7eb05419eView 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 IDDBMET00480
      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