You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusPredicted
Creation Date2017-09-18 12:34:24 UTC
Update Date2019-11-12 17:23:18 UTC
HMDB IDHMDB0135303
Secondary Accession NumbersNone
Metabolite Identification
Common Name{3-[(1E)-3-hydroxyprop-1-en-1-yl]phenyl}oxidanesulfonic acid
Description{3-[(1e)-3-hydroxyprop-1-en-1-yl]phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-[(1e)-3-hydroxyprop-1-en-1-yl]phenol. 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?1563876345
Synonyms
ValueSource
{3-[(1E)-3-hydroxyprop-1-en-1-yl]phenyl}oxidanesulfonateGenerator
{3-[(1E)-3-hydroxyprop-1-en-1-yl]phenyl}oxidanesulphonateGenerator
{3-[(1E)-3-hydroxyprop-1-en-1-yl]phenyl}oxidanesulphonic acidGenerator
Chemical FormulaC9H10O5S
Average Molecular Weight230.23
Monoisotopic Molecular Weight230.024894596
IUPAC Name{3-[(1E)-3-hydroxyprop-1-en-1-yl]phenyl}oxidanesulfonic acid
Traditional Name{3-[(1E)-3-hydroxyprop-1-en-1-yl]phenyl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CO)=C(\[H])C1=CC(OS(O)(=O)=O)=CC=C1
InChI Identifier
InChI=1S/C9H10O5S/c10-6-2-4-8-3-1-5-9(7-8)14-15(11,12)13/h1-5,7,10H,6H2,(H,11,12,13)/b4-2+
InChI KeyHWTANBHBZMECOV-DUXPYHPUSA-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
  • Cinnamyl alcohol
  • Phenoxy compound
  • Styrene
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • 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-0.81ALOGPS
logP-0.8ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.17 m³·mol⁻¹ChemAxon
Polarizability21.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-9360000000-3c1b03c650bcaed8edb1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-02ai-1930000000-a0d814c657fe17bc47dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0190000000-331da1111f22278c847eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-2940000000-4731000589c0e6252aecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uy3-9400000000-17f8af264672fc21094cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0290000000-3f1845ff0d587102a563Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0930000000-0bd81ae9a5da044d6b54Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-3900000000-0a896fd9b27ba39d212bSpectrum
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 Compound131838907
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.