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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-18 11:21:00 UTC
Update Date2019-11-12 17:23:15 UTC
HMDB IDHMDB0135115
Secondary Accession NumbersNone
Metabolite Identification
Common Name{3-[3-(2,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxypropyl]phenyl}oxidanesulfonic acid
Description{3-[3-(2,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-8-yl]-2-hydroxypropyl]phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(3,4-dihydroxyphenyl)-8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-2h-1-benzopyran-3,5,7-triol. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -3-O-sulfation-of-phenolic-compound reaction. This -3-O-sulfation-of-phenolic-compound occurs in humans.
Structure
Data?1563876321
Synonyms
ValueSource
{3-[3-(2,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxypropyl]phenyl}oxidanesulfonateGenerator
{3-[3-(2,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxypropyl]phenyl}oxidanesulphonateGenerator
{3-[3-(2,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxypropyl]phenyl}oxidanesulphonic acidGenerator
Chemical FormulaC30H28O13S
Average Molecular Weight628.6
Monoisotopic Molecular Weight628.125062136
IUPAC Name{3-[3-(2,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxypropyl]phenyl}oxidanesulfonic acid
Traditional Name{3-[3-(2,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-hydroxypropyl]phenyl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC(CC1=CC(OS(O)(=O)=O)=CC=C1)C(C1=C(O)C=C(O)C=C1)C1=C(O)C=C(O)C2=C1OC(C(O)C2)C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C30H28O13S/c31-16-5-6-18(21(33)11-16)27(24(36)9-14-2-1-3-17(8-14)43-44(39,40)41)28-25(37)13-22(34)19-12-26(38)29(42-30(19)28)15-4-7-20(32)23(35)10-15/h1-8,10-11,13,24,26-27,29,31-38H,9,12H2,(H,39,40,41)
InChI KeyALKBYNGNWSAZEG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentCatechins
Alternative Parents
Substituents
  • Catechin
  • Linear 1,7-diphenylheptane skeleton
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Linear 1,3-diarylpropanoid
  • Cinnamylphenol
  • Phenylsulfate
  • 1-benzopyran
  • Chromane
  • Benzopyran
  • Arylsulfate
  • Resorcinol
  • Catechol
  • Phenoxy compound
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Sulfuric acid ester
  • Monocyclic benzene moiety
  • Sulfate-ester
  • Sulfuric acid monoester
  • Benzenoid
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Polyol
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organooxygen compound
  • Alcohol
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
logP1.72ALOGPS
logP1.55ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area234.67 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity155.11 m³·mol⁻¹ChemAxon
Polarizability58.85 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03ki-0910402000-8bdbf282e0d8addd1823Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-0100529000-857133f73722682a9b64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06u6-0402983000-1e9d87f00c1c45f85beaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-2597511000-5f10240719ae387eb7ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0100119000-13c8c9694136b7f9707eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pdi-0931152000-974bfcc1221e8f693317Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-2958000000-41c8c1a3c3f182a753b1Spectrum
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 Compound131838781
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.