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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-18 11:08:40 UTC
Update Date2019-11-12 17:23:15 UTC
HMDB IDHMDB0135099
Secondary Accession NumbersNone
Metabolite Identification
Common Name{4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid
Description{4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-8-yl]-7-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 8-[3,7-dihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol. 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?1563876319
Synonyms
ValueSource
{4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonateGenerator
{4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulphonateGenerator
{4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulphonic acidGenerator
Chemical FormulaC30H26O13S
Average Molecular Weight626.59
Monoisotopic Molecular Weight626.109412071
IUPAC Name{4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid
Traditional Name{4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(OS(O)(=O)=O)C(OC3=C1C=CC(O)=C3)C1=CC(O)=CC=C1)=C(O)C=C2O
InChI Identifier
InChI=1S/C30H26O13S/c31-15-3-1-2-13(8-15)28-30(43-44(38,39)40)25(17-6-5-16(32)10-24(17)41-28)26-22(36)12-20(34)18-11-23(37)27(42-29(18)26)14-4-7-19(33)21(35)9-14/h1-10,12,23,25,27-28,30-37H,11H2,(H,38,39,40)
InChI KeyCRJHXQGEKCDSKD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassBiflavonoids and polyflavonoids
Direct ParentBiflavonoids and polyflavonoids
Alternative Parents
Substituents
  • B-type proanthocyanidin
  • Proanthocyanidin
  • Bi- and polyflavonoid skeleton
  • 3-sulfated flavonoid
  • Catechin
  • Hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavan-3-ol
  • Flavan
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Organooxygen 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
logP1.69ALOGPS
logP1.91ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area223.67 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity152.54 m³·mol⁻¹ChemAxon
Polarizability60.24 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00gi-9100014000-0f2f04635732e1b40d77Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aba-1801293000-1f1737568aa250839997Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0212709000-073c6dc408c066e0a2f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06fr-0415492000-584baf1117dcd934260eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00bc-1693100000-73a4bd510952d29a95f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000119000-f1cf0e5289a94de60a3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dj-1931041000-ed0b1362682b584eefe1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-5569010000-79808f01fbff337ad2deSpectrum
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 Compound131838766
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.