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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-13 02:59:48 UTC
Update Date2019-11-12 17:20:24 UTC
HMDB IDHMDB0125659
Secondary Accession NumbersNone
Metabolite Identification
Common Name{4-[3-(3,5-dihydroxyphenyl)-4-{5-[(E)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-phenyl-1-benzofuran-3-yl}-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenyl}oxidanesulfonic acid
Description{4-[3-(3,5-dihydroxyphenyl)-4-{5-[(e)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-phenyl-1-benzofuran-3-yl}-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5-{4-[(e)-2-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-1-benzofuran-5-yl}ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.
Structure
Data?1563875003
Synonyms
ValueSource
{4-[3-(3,5-dihydroxyphenyl)-4-{5-[(e)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-phenyl-1-benzofuran-3-yl}-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenyl}oxidanesulfonateGenerator
{4-[3-(3,5-dihydroxyphenyl)-4-{5-[(e)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-phenyl-1-benzofuran-3-yl}-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenyl}oxidanesulphonateGenerator
{4-[3-(3,5-dihydroxyphenyl)-4-{5-[(e)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-phenyl-1-benzofuran-3-yl}-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenyl}oxidanesulphonic acidGenerator
Chemical FormulaC56H40O14S
Average Molecular Weight968.98
Monoisotopic Molecular Weight968.213877142
IUPAC Name{4-[3-(3,5-dihydroxyphenyl)-4-{5-[(E)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-phenyl-1-benzofuran-3-yl}-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenyl}oxidanesulfonic acid
Traditional Name{4-[3-(3,5-dihydroxyphenyl)-4-{5-[(E)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-phenyl-1-benzofuran-3-yl}-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenyl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])C1=CC(O)=CC2=C1C(C(O2)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC2=C(OC(=C2C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(OS(O)(=O)=O)C=C2)C2=CC(O)=CC(O)=C2)C2=CC=CC=C2)C=C1
InChI Identifier
InChI=1S/C56H40O14S/c57-36-13-9-31(10-14-36)54-50(34-20-37(58)24-38(59)21-34)49-33(19-41(62)27-47(49)68-54)8-6-29-7-17-46-44(18-29)52(56(67-46)30-4-2-1-3-5-30)45-26-42(63)28-48-53(45)51(35-22-39(60)25-40(61)23-35)55(69-48)32-11-15-43(16-12-32)70-71(64,65)66/h1-28,50-51,54-55,57-63H,(H,64,65,66)/b8-6+
InChI KeyZBMIUEPJZTWIHH-SOFGYWHQSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
Class2-arylbenzofuran flavonoids
Sub ClassNot Available
Direct Parent2-arylbenzofuran flavonoids
Alternative Parents
Substituents
  • 2-arylbenzofuran flavonoid
  • Neolignan skeleton
  • Phenylbenzofuran
  • 2-phenylbenzofuran
  • 1-phenylcoumaran
  • Stilbene
  • Phenylsulfate
  • Arylsulfate
  • Benzofuran
  • Coumaran
  • Phenoxy compound
  • Styrene
  • Resorcinol
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Heteroaromatic compound
  • Furan
  • Organic sulfuric acid or derivatives
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
logP5.83ALOGPS
logP11.11ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area236.81 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity263.59 m³·mol⁻¹ChemAxon
Polarizability99.81 ųChemAxon
Number of Rings11ChemAxon
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, Positivesplash10-014i-0003002139-2db4f10091003c2696b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0219013155-cb81397649b75bf781ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-0922015272-92af9368a415189ea88eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000000009-b93c885b3a9ebf9af5a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-1000010195-18b293c9dbc294bb97c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05nf-9111030555-a5f4392c27df99e77473Spectrum
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 Compound131832126
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.