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 Date2017-09-17 21:22:27 UTC
Update Date2019-11-12 17:22:42 UTC
HMDB IDHMDB0133325
Secondary Accession NumbersNone
Metabolite Identification
Common Name[5-(6,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid
Description[5-(6,7-dihydroxy-4-oxo-4h-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 6,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4h-chromen-4-one. 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?1563876043
Synonyms
ValueSource
[5-(6,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonateGenerator
[5-(6,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulphonateGenerator
[5-(6,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulphonic acidGenerator
Chemical FormulaC16H12O9S
Average Molecular Weight380.32
Monoisotopic Molecular Weight380.02020314
IUPAC Name[5-(6,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid
Traditional Name[5-(6,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=C(OS(O)(=O)=O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C(O)=C2
InChI Identifier
InChI=1S/C16H12O9S/c1-23-13-3-2-8(4-16(13)25-26(20,21)22)14-6-10(17)9-5-11(18)12(19)7-15(9)24-14/h2-7,18-19H,1H3,(H,20,21,22)
InChI KeyYRZXEUWXMLFEEN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent4'-O-methylated flavonoids
Alternative Parents
Substituents
  • 4p-methoxyflavonoid-skeleton
  • 6-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Chromone
  • Phenylsulfate
  • Benzopyran
  • Arylsulfate
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Pyranone
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Sulfuric acid monoester
  • Pyran
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Monocyclic benzene moiety
  • Organic sulfuric acid or derivatives
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP0.89ALOGPS
logP1.42ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area139.59 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity89.37 m³·mol⁻¹ChemAxon
Polarizability35.21 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-0kmi-2220930000-e2b0c5da83feca74125bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0439000000-70b3784fbfcf6fd400feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-62c1521fb7e8240d9e20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gx0-0049000000-014f59110f3b2a59ab00Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002r-2791000000-b7419f7ad99da476385aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-ce7f9fceadc357f6d1beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-0092000000-726e96f72a64ee0cc124Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-3490000000-9a4741442d4fba7809d6Spectrum
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 Compound131837249
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.