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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-16 15:23:15 UTC
Update Date2019-07-23 09:51:57 UTC
HMDB IDHMDB0129451
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-[2,4-dihydroxy-5-(3,5,6,7-tetrahydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Description6-[2,4-dihydroxy-5-(3,5,6,7-tetrahydroxy-4-oxo-4h-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,5,6,7-tetrahydroxy-2-(2,4,5-trihydroxyphenyl)-4h-chromen-4-one. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.
Structure
Data?1563875517
Synonyms
ValueSource
6-[2,4-Dihydroxy-5-(3,5,6,7-tetrahydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylateGenerator
Chemical FormulaC21H18O15
Average Molecular Weight510.36
Monoisotopic Molecular Weight510.06456988
IUPAC Name6-[2,4-dihydroxy-5-(3,5,6,7-tetrahydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name6-[2,4-dihydroxy-5-(3,5,6,7-tetrahydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC1C(O)C(OC2=C(O)C=C(O)C(=C2)C2=C(O)C(=O)C3=C(O2)C=C(O)C(O)=C3O)OC(C1O)C(O)=O
InChI Identifier
InChI=1S/C21H18O15/c22-5-2-6(23)8(35-21-17(31)14(28)16(30)19(36-21)20(32)33)1-4(5)18-15(29)13(27)10-9(34-18)3-7(24)11(25)12(10)26/h1-3,14,16-17,19,21-26,28-31H,(H,32,33)
InChI KeyQHIWOOFJAKJFCZ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid O-glucuronides
Alternative Parents
Substituents
  • Flavonoid-3p-o-glucuronide
  • 3-hydroxyflavone
  • Hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • Flavone
  • 7-hydroxyflavonoid
  • 6-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Phenolic glycoside
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • Hexose monosaccharide
  • O-glycosyl compound
  • Chromone
  • Glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • 4-alkoxyphenol
  • Phenol ether
  • Resorcinol
  • Phenoxy compound
  • Phenol
  • Pyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Beta-hydroxy acid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Oxane
  • Pyran
  • Monocyclic benzene moiety
  • Monosaccharide
  • Benzenoid
  • Hydroxy acid
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Alcohol
  • 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
logP1.06ALOGPS
logP-0.4ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)2.75ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area264.13 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity112.84 m³·mol⁻¹ChemAxon
Polarizability45.59 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-001u-8673369000-5aa98f0ceec1bfea9131JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-8307900000-2f223616999f1e43a08dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01pc-0109530000-0338f69dbd9b55129c9bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0109100000-2eb34bb00d3373c05aadJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00p0-0955000000-6f5df8a3393b4aeee481JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a59-3618980000-26dbfcad093a7f6b36c9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2319300000-d170c31aff248f3f2d71JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001l-4925000000-2496fad3a8f066f9a16bJSpectraViewer | MoNA
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 CompoundNot Available
PDB IDNot Available
ChEBI 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.