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 Date2017-09-13 00:15:52 UTC
Update Date2019-11-12 17:20:13 UTC
HMDB IDHMDB0125163
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-[3-(sulfooxy)phenyl]acetic acid
Description2-[3-(sulfooxy)phenyl]acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(3-hydroxyphenyl)acetic acid. 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?1563874939
Synonyms
ValueSource
2-[3-(Sulfooxy)phenyl]acetateGenerator
2-[3-(Sulphooxy)phenyl]acetateGenerator
2-[3-(Sulphooxy)phenyl]acetic acidGenerator
Chemical FormulaC8H8O6S
Average Molecular Weight232.21
Monoisotopic Molecular Weight232.004159152
IUPAC Name2-[3-(sulfooxy)phenyl]acetic acid
Traditional Name[3-(sulfooxy)phenyl]acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC1=CC(OS(O)(=O)=O)=CC=C1
InChI Identifier
InChI=1S/C8H8O6S/c9-8(10)5-6-2-1-3-7(4-6)14-15(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13)
InChI KeyVBCLPDSIELLWDI-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
  • Monocyclic benzene moiety
  • Sulfuric acid monoester
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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-0.88ALOGPS
logP0.83ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.34 m³·mol⁻¹ChemAxon
Polarizability19.87 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 (1 TMS) - 70eV, Positivesplash10-000i-5920000000-37416e86b2740704467aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1910000000-c1d907acbdfeb6723c59Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0390000000-0fb943bdf2d3efbafa4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0920000000-83042c7e575f0a545508Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-9300000000-698bf7f7cc3afe647e38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-0490000000-02de479b395068122a99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f8i-0930000000-b0518b160c7ed8e6fa04Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-1900000000-df25b34dd1c07156bc94Spectrum
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 Compound131831698
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.