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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-13 08:34:46 UTC
Update Date2019-11-12 17:20:43 UTC
HMDB IDHMDB0126595
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-[3-methoxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid
Description3-[3-methoxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. 3--2-oxopropanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoic acid. 3-[3-methoxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.
Structure
Data?1563875137
Synonyms
ValueSource
3-[3-Methoxy-4-(sulfooxy)phenyl]-2-oxopropanoateGenerator
3-[3-Methoxy-4-(sulphooxy)phenyl]-2-oxopropanoateGenerator
3-[3-Methoxy-4-(sulphooxy)phenyl]-2-oxopropanoic acidGenerator
Chemical FormulaC10H10O8S
Average Molecular Weight290.24
Monoisotopic Molecular Weight290.009638456
IUPAC Name3-[3-methoxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid
Traditional Name3-[3-methoxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid
CAS Registry NumberNot Available
SMILES
COC1=C(OS(O)(=O)=O)C=CC(CC(=O)C(O)=O)=C1
InChI Identifier
InChI=1S/C10H10O8S/c1-17-9-5-6(4-7(11)10(12)13)2-3-8(9)18-19(14,15)16/h2-3,5H,4H2,1H3,(H,12,13)(H,14,15,16)
InChI KeyDYMIWVZZOIJKLJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpyruvic acid derivatives
Direct ParentPhenylpyruvic acid derivatives
Alternative Parents
Substituents
  • Phenylpyruvate
  • 3-phenylpropanoic-acid
  • Phenylsulfate
  • Arylsulfate
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Keto acid
  • Alpha-keto acid
  • Sulfuric acid ester
  • Sulfuric acid monoester
  • Sulfate-ester
  • Organic sulfuric acid or derivatives
  • Alpha-hydroxy ketone
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen 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-0.23ALOGPS
logP0.96ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area127.2 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity61.15 m³·mol⁻¹ChemAxon
Polarizability24.9 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, Positivesplash10-01ba-9551000000-88b06853b7eff9121365Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ko-4590000000-acd6d7c9bc968b30ffb4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-0090000000-d1fcd33ad8633beba899Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fxx-0490000000-cb408f123f707d8b7a64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06di-7940000000-10c0f5d82ac470f0cc0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1090000000-543b2001acaff8a9d039Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-07br-2590000000-0c2f9475e6a103c0461fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03el-6920000000-f28729486143b1a237acSpectrum
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 Compound131832991
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.