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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-13 09:37:51 UTC
Update Date2019-11-12 17:20:47 UTC
HMDB IDHMDB0126789
Secondary Accession NumbersNone
Metabolite Identification
Common Name{2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid
Description{2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-3,4-dihydro-2h-1-benzopyran-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(3,4-dihydroxyphenyl)-4-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-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?1563875164
Synonyms
ValueSource
{2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxidanesulfonateGenerator
{2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxidanesulphonateGenerator
{2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxidanesulphonic acidGenerator
Chemical FormulaC36H36O19S
Average Molecular Weight804.73
Monoisotopic Molecular Weight804.157150113
IUPAC Name{2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid
Traditional Name{2-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OCC1OC(C(OS(O)(=O)=O)C(O)C1O)C1=C(O)C2=C(OC(C(O)C2C2=C(O)C=C(O)C3=C2OC(C(O)C3)C2=CC(O)=CC=C2)C2=CC(O)=C(O)C=C2)C=C1O
InChI Identifier
InChI=1S/C36H36O19S/c37-11-23-28(45)31(48)36(55-56(49,50)51)35(53-23)25-20(43)10-22-26(29(25)46)27(30(47)33(52-22)13-4-5-16(39)18(41)7-13)24-19(42)9-17(40)15-8-21(44)32(54-34(15)24)12-2-1-3-14(38)6-12/h1-7,9-10,21,23,27-28,30-33,35-48H,8,11H2,(H,49,50,51)
InChI KeyXLEXZKUSTPGRNF-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
  • Bi- and polyflavonoid skeleton
  • Flavonoid c-glycoside
  • Catechin
  • Hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavan-3-ol
  • Flavan
  • Phenolic glycoside
  • Hexose monosaccharide
  • C-glycosyl compound
  • Glycosyl compound
  • Benzopyran
  • Chromane
  • 1-benzopyran
  • Catechol
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Oxane
  • Monosaccharide
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Dialkyl ether
  • Ether
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Primary alcohol
  • Organic oxygen compound
  • 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
logP0.92ALOGPS
logP0.72ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area334.05 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity187.64 m³·mol⁻¹ChemAxon
Polarizability76.59 ųChemAxon
Number of Rings7ChemAxon
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, Positivesplash10-0ktr-0110029740-c4c9821c6d9774c38ce4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0670-0100029500-d24cb54557189e276452Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0079-0100911000-73038ef2cc6726f64a97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1100012590-2a56f375b084b4d6dd9dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-4930113600-9326d1a39e1a1156e0cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-5394833200-6a56885563d25f18044cSpectrum
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 Compound131833171
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.