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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 18:53:41 UTC
Update Date2021-09-14 14:58:20 UTC
HMDB IDHMDB0060702
Secondary Accession Numbers
  • HMDB60702
Metabolite Identification
Common Name(S)-MHD
Description(S)-MHD, also known as bia 2-194Erelib or PAZZUL, belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom (S)-MHD is an extremely weak basic (essentially neutral) compound (based on its pKa). Oxcarbazepine is marketed as Trileptal by Novartis and available in some countries as a generic drug. Oxcarbazepine (ox-kar-BAY-zih-peen) is a anticholinergic anticonvulsant and mood stabilizing drug, used primarily in the treatment of epilepsy. It is also used to treat anxiety and mood disorders, and benign motor tics.
Structure
Data?1563866093
Synonyms
ValueSource
BIA 2-194ErelibHMDB
PAZZULHMDB
STEDESAHMDB
(10S)-10-Hydroxy-10,11-dihydro-5H-dibenzo(b,F)azepin-5-carboxamideHMDB
Chemical FormulaC15H14N2O2
Average Molecular Weight254.2839
Monoisotopic Molecular Weight254.105527702
IUPAC Name(10S)-10-hydroxy-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide
Traditional Name(10S)-10-hydroxy-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide
CAS Registry NumberNot Available
SMILES
NC(=O)N1C2=CC=CC=C2C[C@H](O)C2=C1C=CC=C2
InChI Identifier
InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/t14-/m0/s1
InChI KeyBMPDWHIDQYTSHX-AWEZNQCLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzazepines
Sub ClassDibenzazepines
Direct ParentDibenzazepines
Alternative Parents
Substituents
  • Dibenzazepine
  • Azepine
  • Benzenoid
  • Carbonic acid derivative
  • Secondary alcohol
  • Urea
  • Azacycle
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

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 Solubility0.55 g/LALOGPS
logP1.26ALOGPS
logP1.73ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)14.1ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.56 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity72.29 m³·mol⁻¹ChemAxon
Polarizability26.45 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fu-1790000000-a7f14b7ad0facf9f3f452017-09-20View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-023c-8092000000-7a3da09410d5d9b659b22017-10-06View Spectrum
MSMass Spectrum (Electron Ionization)splash10-08fu-1790000000-a7f14b7ad0facf9f3f452021-09-05View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0090000000-e1ffdac8bf93f4c80d2f2017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-0390000000-c7cd4fed8e7d6a26937e2017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9640000000-fa3c2d75871369dca0932017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-6290000000-a1b28c6ef7e673d18d4c2017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-4790000000-8ce70946b6b8aa2e27332017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-f844d0a5bb22313f72642017-10-06View Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
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 Compound9881504
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available