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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-13 05:11:19 UTC
Update Date2019-11-12 17:20:30 UTC
HMDB IDHMDB0125955
Secondary Accession NumbersNone
Metabolite Identification
Common Name{3-[6,9,17,19,21-pentahydroxy-13-(3-hydroxyphenyl)-18-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-5-yl]phenyl}oxidanesulfonic acid
Description{3-[6,9,17,19,21-pentahydroxy-13-(3-hydroxyphenyl)-18-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-5-yl]phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5,13-bis(3-hydroxyphenyl)-18-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol. 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?1563875047
Synonyms
ValueSource
{3-[6,9,17,19,21-pentahydroxy-13-(3-hydroxyphenyl)-18-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-5-yl]phenyl}oxidanesulfonateGenerator
{3-[6,9,17,19,21-pentahydroxy-13-(3-hydroxyphenyl)-18-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-5-yl]phenyl}oxidanesulphonateGenerator
{3-[6,9,17,19,21-pentahydroxy-13-(3-hydroxyphenyl)-18-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-5-yl]phenyl}oxidanesulphonic acidGenerator
Chemical FormulaC45H36O18S
Average Molecular Weight896.83
Monoisotopic Molecular Weight896.162235493
IUPAC Name{3-[6,9,17,19,21-pentahydroxy-13-(3-hydroxyphenyl)-18-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaen-5-yl]phenyl}oxidanesulfonic acid
Traditional Name{3-[6,9,17,19,21-pentahydroxy-13-(3-hydroxyphenyl)-18-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaen-5-yl]phenyl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1CC2=C(OC1C1=CC(OS(O)(=O)=O)=CC=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=C(C1C(O)C(OC3=CC(O)=CC(O)=C13)C1=CC(O)=CC=C1)C(O)=C4)C1=CC(O)=CC=C1)C=C2O
InChI Identifier
InChI=1S/C45H36O18S/c46-21-7-1-4-18(10-21)42-40(54)37(33-27(50)13-23(48)14-30(33)59-42)34-28(51)17-31-35(39(34)53)38-36-32(62-45(61-31,44(38)55)20-6-3-8-22(47)12-20)16-26(49)25-15-29(52)41(60-43(25)36)19-5-2-9-24(11-19)63-64(56,57)58/h1-14,16-17,29,37-38,40-42,44,46-55H,15H2,(H,56,57,58)
InChI KeyREPREBIHKSIWNJ-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
  • A-type proanthocyanidin
  • Bi- and polyflavonoid skeleton
  • Pyranoflavonoid
  • Flavan-3-ol
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Flavan
  • Pyranochromene
  • Phenylsulfate
  • Benzopyran
  • Arylsulfate
  • Chromane
  • 1-benzopyran
  • Phenoxy compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Ketal
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Sulfuric acid ester
  • Benzenoid
  • Sulfate-ester
  • Monocyclic benzene moiety
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Oxacycle
  • Acetal
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • 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
logP3.23ALOGPS
logP5.35ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area302.82 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity220.75 m³·mol⁻¹ChemAxon
Polarizability86.02 ųChemAxon
Number of Rings10ChemAxon
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, Positivesplash10-002b-0000005390-c0e613b8d4697d0b2c5fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00c1-1500049870-17793640b86eec4a7242Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bta-6402191320-74e93abaaa1ccc8c828cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0002001090-2e79d07d2aa9b5d126ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01di-1660024290-2ac538224be658ec3d2eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fr-2691000010-c90f10a333c8a95f138bSpectrum
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 Compound131832421
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.