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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-17 23:46:48 UTC
Update Date2019-11-12 17:22:50 UTC
HMDB IDHMDB0133772
Secondary Accession NumbersNone
Metabolite Identification
Common Name[3-(3-oxobutyl)phenyl]oxidanesulfonic acid
Description[3-(3-oxobutyl)phenyl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-(3-hydroxyphenyl)butan-2-one. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -3-O-sulfation-of-phenolic-compound reaction. This -3-O-sulfation-of-phenolic-compound occurs in humans.
Structure
Data?1563876107
Synonyms
ValueSource
[3-(3-Oxobutyl)phenyl]oxidanesulfonateGenerator
[3-(3-Oxobutyl)phenyl]oxidanesulphonateGenerator
[3-(3-Oxobutyl)phenyl]oxidanesulphonic acidGenerator
Chemical FormulaC10H12O5S
Average Molecular Weight244.26
Monoisotopic Molecular Weight244.04054466
IUPAC Name[3-(3-oxobutyl)phenyl]oxidanesulfonic acid
Traditional Name[3-(3-oxobutyl)phenyl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
CC(=O)CCC1=CC(OS(O)(=O)=O)=CC=C1
InChI Identifier
InChI=1S/C10H12O5S/c1-8(11)5-6-9-3-2-4-10(7-9)15-16(12,13)14/h2-4,7H,5-6H2,1H3,(H,12,13,14)
InChI KeyLJCYBECXTWORBM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
Alternative Parents
Substituents
  • Phenylsulfate
  • Phenoxy compound
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

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
logP-0.32ALOGPS
logP1.61ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.49 m³·mol⁻¹ChemAxon
Polarizability23.22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-7950000000-37635d48f1c0804f926eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-277259b8ecc7e76757c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1930000000-36e42ac0d8a8b98505dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01pk-6900000000-a2f2266e1ea8687d43c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0090000000-26c6e1052fdfbe75a18aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05r1-2970000000-0fd16958c6141ca0d4d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0i00-9500000000-9f65cd186b558ecfef82Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 Compound131837594
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.