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 17:44:33 UTC
Update Date2019-11-12 17:22:31 UTC
HMDB IDHMDB0132755
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2-{[5,7-dihydroxy-2-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid
Description(2-{[5,7-dihydroxy-2-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2h-1-benzopyran-3-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl)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 family cytosolic 2B member 1 (O00204) enzyme via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.
Structure
Data?1563875963
Synonyms
ValueSource
(2-{[5,7-dihydroxy-2-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl)oxidanesulfonateGenerator
(2-{[5,7-dihydroxy-2-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl)oxidanesulphonateGenerator
(2-{[5,7-dihydroxy-2-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl)oxidanesulphonic acidGenerator
Chemical FormulaC20H20O13S
Average Molecular Weight500.43
Monoisotopic Molecular Weight500.062461878
IUPAC Name(2-{[5,7-dihydroxy-2-(3-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid
Traditional Name(2-{[5,7-dihydroxy-2-(3-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-3-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=CC=C2)C(OS(O)(=O)=O)C1O
InChI Identifier
InChI=1S/C20H20O13S/c21-7-13-15(25)19(33-34(27,28)29)20(31-13)32-18-16(26)14-11(24)5-10(23)6-12(14)30-17(18)8-2-1-3-9(22)4-8/h1-6,13,15,17-25H,7H2,(H,27,28,29)
InChI KeyLZFUNEIHXMBJNF-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
  • Hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavanonol
  • Flavanone
  • Flavan
  • O-glycosyl compound
  • Glycosyl compound
  • Chromone
  • Benzopyran
  • Chromane
  • 1-benzopyran
  • Pentose monosaccharide
  • Aryl ketone
  • Aryl alkyl ketone
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monosaccharide
  • Tetrahydrofuran
  • Vinylogous acid
  • Organic sulfuric acid or derivatives
  • Ketone
  • Secondary alcohol
  • Acetal
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Primary alcohol
  • 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
logP0.18ALOGPS
logP-0.95ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
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
Polarizability44.93 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, Positivesplash10-004r-3910024000-b1b7cd84d6b58e4ecf6fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dr-9511500000-5cdb40e4adc294c8529fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fe0-3190320000-626c0a22870fd2bd75b6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0390100000-1ddb1d145e4a5d125081Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0079-3950000000-bfa346c76c38771b8574Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000b-0051900000-2da367c284316c5dc969Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1390300000-95d0e4959946c82caf6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000l-3950000000-231c279914042c546091Spectrum
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 Compound131836800
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.