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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-18 09:29:53 UTC
Update Date2019-11-12 17:23:13 UTC
HMDB IDHMDB0134996
Secondary Accession NumbersNone
Metabolite Identification
Common Name[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid
Description[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-6-yl]-7-hydroxy-3,4-dihydro-2h-1-benzopyran-3-yl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-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?1563876303
Synonyms
ValueSource
[2-(3,4-Dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonateGenerator
[2-(3,4-Dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulphonateGenerator
[2-(3,4-Dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulphonic acidGenerator
Chemical FormulaC45H38O19S
Average Molecular Weight914.84
Monoisotopic Molecular Weight914.172800178
IUPAC Name[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid
Traditional Name[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1CC2=C(O)C(C3C(OS(O)(=O)=O)C(OC4=C3C=CC(O)=C4)C3=CC(O)=C(O)C=C3)=C(O)C(C3C(O)C(OC4=C3C=CC(O)=C4)C3=CC(O)=C(O)C=C3)=C2OC1C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C45H38O19S/c46-20-4-6-22-32(14-20)61-42(18-2-9-26(49)29(52)12-18)40(57)34(22)37-39(56)36(38(55)24-16-31(54)41(63-44(24)37)17-1-8-25(48)28(51)11-17)35-23-7-5-21(47)15-33(23)62-43(45(35)64-65(58,59)60)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-43,45-57H,16H2,(H,58,59,60)
InChI KeyDVPOYDHHVAFORX-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
logP3.02ALOGPS
logP5.1ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area334.05 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity225.05 m³·mol⁻¹ChemAxon
Polarizability88.8 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0292-0000002954-a02476450c7a396f12c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0096-0000019740-b0a2444182a33d894822Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000659540-127105842daceb98161eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000000149-f2b6ccc9e46cdc21bb96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gw0-0831032190-aa1dabc611780da4f18eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kmi-2894001230-93ac7913b3ab55286d34Spectrum
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 Compound131838669
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.