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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-17 00:22:29 UTC
Update Date2019-11-12 17:22:20 UTC
HMDB IDHMDB0130465
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-[2,4-dihydroxy-3-(sulfooxy)phenyl]acetic acid
Description2-[2,4-dihydroxy-3-(sulfooxy)phenyl]acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(2,3,4-trihydroxyphenyl)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?1563875651
Synonyms
ValueSource
2-[2,4-Dihydroxy-3-(sulfooxy)phenyl]acetateGenerator
2-[2,4-Dihydroxy-3-(sulphooxy)phenyl]acetateGenerator
2-[2,4-Dihydroxy-3-(sulphooxy)phenyl]acetic acidGenerator
Chemical FormulaC8H8O8S
Average Molecular Weight264.2
Monoisotopic Molecular Weight263.993988392
IUPAC Name2-[2,4-dihydroxy-3-(sulfooxy)phenyl]acetic acid
Traditional Name[2,4-dihydroxy-3-(sulfooxy)phenyl]acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC1=C(O)C(OS(O)(=O)=O)=C(O)C=C1
InChI Identifier
InChI=1S/C8H8O8S/c9-5-2-1-4(3-6(10)11)7(12)8(5)16-17(13,14)15/h1-2,9,12H,3H2,(H,10,11)(H,13,14,15)
InChI KeyPOXKWHOUEAFOHW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2(hydroxyphenyl)acetic acids. These are phenylacetic acids that carry a hydroxyl group at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetic acids
Direct Parent2(hydroxyphenyl)acetic acids
Alternative Parents
Substituents
  • 2(hydroxyphenyl)acetic acid
  • Phenylsulfate
  • Arylsulfate
  • Phenoxy compound
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • 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-0.57ALOGPS
logP1.52ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area141.36 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.3 m³·mol⁻¹ChemAxon
Polarizability21.46 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, Positivesplash10-014i-0490000000-7cfa9b1d22c06d006522Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0090000000-2d93fca89d9ef73d1b77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-1690000000-92e07d5323afd8f8d367Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0059-9600000000-a3c4da2ad3414613cbaaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-0090000000-6f073f57c30a9c71c4bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02uc-1950000000-5c38ecdd9741c3a1b133Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00sr-6900000000-6b1e220fcf661bbff44dSpectrum
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 Compound134159057
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.