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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-18 15:53:43 UTC
Update Date2019-11-12 17:23:27 UTC
HMDB IDHMDB0135767
Secondary Accession NumbersNone
Metabolite Identification
Common Name{2-hydroxy-4-[2-(2-hydroxyphenyl)ethyl]-6-methoxyphenyl}oxidanesulfonic acid
Description{2-hydroxy-4-[2-(2-hydroxyphenyl)ethyl]-6-methoxyphenyl}oxidanesulfonic acid belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. {2-hydroxy-4-[2-(2-hydroxyphenyl)ethyl]-6-methoxyphenyl}oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). {2-hydroxy-4--6-methoxyphenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5--3-methoxybenzene-1,2-diol. 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?1563876415
Synonyms
ValueSource
{2-hydroxy-4-[2-(2-hydroxyphenyl)ethyl]-6-methoxyphenyl}oxidanesulfonateGenerator
{2-hydroxy-4-[2-(2-hydroxyphenyl)ethyl]-6-methoxyphenyl}oxidanesulphonateGenerator
{2-hydroxy-4-[2-(2-hydroxyphenyl)ethyl]-6-methoxyphenyl}oxidanesulphonic acidGenerator
Chemical FormulaC15H16O7S
Average Molecular Weight340.35
Monoisotopic Molecular Weight340.061674029
IUPAC Name{2-hydroxy-4-[2-(2-hydroxyphenyl)ethyl]-6-methoxyphenyl}oxidanesulfonic acid
Traditional Name{2-hydroxy-4-[2-(2-hydroxyphenyl)ethyl]-6-methoxyphenyl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=CC(CCC2=CC=CC=C2O)=CC(O)=C1OS(O)(=O)=O
InChI Identifier
InChI=1S/C15H16O7S/c1-21-14-9-10(6-7-11-4-2-3-5-12(11)16)8-13(17)15(14)22-23(18,19)20/h2-5,8-9,16-17H,6-7H2,1H3,(H,18,19,20)
InChI KeyAYELHVRIFMXDBA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Phenylsulfate
  • Arylsulfate
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Ether
  • 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
logP0.65ALOGPS
logP3.62ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity82.79 m³·mol⁻¹ChemAxon
Polarizability32.73 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00xr-4113900000-20561c5c86ff26be5fc5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-2794000000-f36b9ee63981b44628ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0019000000-7ada7aaf3689b5a7202eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c0u-1985000000-2d1155d2f989057a5fb7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-5911000000-403a842ec9600b1553e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-cef8897ad6ffe7668974Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0193000000-9b7d881bfeafa4a9e0ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0036-4290000000-8ed0d88efb1f4a686629Spectrum
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 Compound131839266
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.