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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-17 17:43:44 UTC
Update Date2019-11-12 17:22:31 UTC
HMDB IDHMDB0132752
Secondary Accession NumbersNone
Metabolite Identification
Common Name[3-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid
Description[3-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-3,4-dihydro-2h-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-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?1563875963
Synonyms
ValueSource
[3-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonateGenerator
[3-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulphonateGenerator
[3-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulphonic acidGenerator
Chemical FormulaC20H20O13S
Average Molecular Weight500.43
Monoisotopic Molecular Weight500.062461878
IUPAC Name[3-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid
Traditional Name[3-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(OS(O)(=O)=O)=CC=C2)C(O)C1O
InChI Identifier
InChI=1S/C20H20O13S/c21-7-13-15(24)17(26)20(31-13)32-19-16(25)14-11(23)5-9(22)6-12(14)30-18(19)8-2-1-3-10(4-8)33-34(27,28)29/h1-6,13,15,17-24,26H,7H2,(H,27,28,29)
InChI KeyOAXFIJZOEXMBSW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-3-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavanone
  • Flavanonol
  • Hydroxyflavonoid
  • Flavan
  • Chromone
  • Glycosyl compound
  • O-glycosyl compound
  • Phenylsulfate
  • Arylsulfate
  • Benzopyran
  • Chromane
  • Pentose monosaccharide
  • 1-benzopyran
  • Aryl alkyl ketone
  • Phenoxy compound
  • Aryl ketone
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Monosaccharide
  • Sulfuric acid ester
  • Benzenoid
  • Tetrahydrofuran
  • Organic sulfuric acid or derivatives
  • Vinylogous acid
  • Secondary alcohol
  • Ketone
  • Ether
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Organooxygen compound
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • 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
logP-0.15ALOGPS
logP-1.6ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area209.51 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity109.07 m³·mol⁻¹ChemAxon
Polarizability45.79 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-004j-6900102000-6961a5225e1ca5557ed8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-9000400000-bf017bb0e0ce4d739344Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uyi-0209330000-f77f8b331c39f26f4014Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uy0-0369200000-48cd8623810f81682d76Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-4983000000-fc920666362956b4f777Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1205900000-9c43510a43ab800773e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-0879600000-eabba6fc63e5b9838909Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00nv-3932000000-68b7ed61f045c21fc353Spectrum
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 Compound131836797
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.