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Showing metabocard for Zileuton sulfoxide (HMDB0013969)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:00:38 UTC
Update Date2017-12-07 02:44:20 UTC
HMDB IDHMDB0013969
Secondary Accession Numbers
  • HMDB13969
Metabolite Identification
Common NameZileuton sulfoxide
DescriptionZileuton sulfoxide is only found in individuals that have used or taken Zileuton. Zileuton sulfoxide is a metabolite of Zileuton. Zileuton sulfoxide belongs to the family of Benzothiophenes. These are organic compounds containing a benzene fused to a thiepine ring (a five-member ring with six carbon atoms and one sulfur atom).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC11H12N2O3S
Average Molecular Weight252.29
Monoisotopic Molecular Weight252.05686295
IUPAC Name1-hydroxy-1-[1-(1-oxo-1λ⁴-benzothiophen-2-yl)ethyl]urea
Traditional Name1-hydroxy-1-[1-(1-oxo-1λ⁴-benzothiophen-2-yl)ethyl]urea
CAS Registry NumberNot Available
SMILES
CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1=O
InChI Identifier
InChI=1S/C11H12N2O3S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)17(10)16/h2-7,15H,1H3,(H2,12,14)
InChI KeyKWEAXQJUQDQMNY-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiophenes
Sub Class1-benzothiophenes
Direct Parent1-benzothiophenes
Alternative Parents
Substituents
  • 1-benzothiophene
  • 2,3,5-trisubstituted thiophene
  • Thiophene sulfoxide
  • Benzenoid
  • Thiophene
  • Heteroaromatic compound
  • Carbonic acid derivative
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

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 Solubility6.22 g/LALOGPS
logP0.4ALOGPS
logP0.12ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)8.92ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.63 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity67.06 m³·mol⁻¹ChemAxon
Polarizability24.75 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-0006-9510000000-164f02acfadc833ab2c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w29-0190000000-9fcfd6144b50b0ff9b8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0imi-5690000000-aca4734f1a35c664b9d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-3900000000-316cf385442a47312144View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0k96-6290000000-263bf1e93428dcfc247aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9370000000-52e19beea929ff214c24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-a73cb862f1f67ceca69dView in MoNA
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
NameSMPDB/PathwhizKEGG
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry details
UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound 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 Compound71752998
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available