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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-13 00:52:34 UTC
Update Date2019-11-12 17:20:16 UTC
HMDB IDHMDB0125276
Secondary Accession NumbersNone
Metabolite Identification
Common Name[3-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid
Description[3-(3,5,7-trihydroxy-4-oxo-4h-chromen-2-yl)phenyl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,5,7-trihydroxy-2-(3-hydroxyphenyl)-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?1563874954
Synonyms
ValueSource
[3-(3,5,7-Trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonateGenerator
[3-(3,5,7-Trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulphonateGenerator
[3-(3,5,7-Trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulphonic acidGenerator
Chemical FormulaC15H10O9S
Average Molecular Weight366.3
Monoisotopic Molecular Weight366.004553076
IUPAC Name[3-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid
Traditional Name[3-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=CC=C1
InChI Identifier
InChI=1S/C15H10O9S/c16-8-5-10(17)12-11(6-8)23-15(14(19)13(12)18)7-2-1-3-9(4-7)24-25(20,21)22/h1-6,16-17,19H,(H,20,21,22)
InChI KeyTVQLVIXYPNHUIV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct ParentFlavonols
Alternative Parents
Substituents
  • 3-hydroxyflavone
  • 3-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Chromone
  • Phenylsulfate
  • Arylsulfate
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Pyran
  • Sulfuric acid monoester
  • Sulfate-ester
  • Organic sulfuric acid or derivatives
  • Vinylogous acid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • 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
logP0.63ALOGPS
logP1.98ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area150.59 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity84.87 m³·mol⁻¹ChemAxon
Polarizability32.86 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 (3 TMS) - 70eV, Positivesplash10-0gi0-2061190000-0a2004737a16fb5ad8d9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0849000000-eae56993fc120cc063d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-41c3e64cfa5cf025a540Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-0059000000-09762e0fa663c956d612Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dr-9631000000-e04eee28f5069bf4a636Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-260c1dce3e97e3b64d4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0093000000-0fad2fd38f0aa02d262dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-0950000000-1b1fbceca50975177030Spectrum
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
FoodDB 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 Compound131831801
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.