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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-13 06:18:31 UTC
Update Date2019-07-23 09:44:32 UTC
HMDB IDHMDB0126135
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,4,5-trihydroxy-6-({7-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)-4H-chromen-5-yl}oxy)oxane-2-carboxylic acid
Description3,4,5-trihydroxy-6-({7-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)-4h-chromen-5-yl}oxy)oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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?1563875072
Synonyms
ValueSource
3,4,5-Trihydroxy-6-({7-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)-4H-chromen-5-yl}oxy)oxane-2-carboxylateGenerator
Chemical FormulaC27H28O18
Average Molecular Weight640.503
Monoisotopic Molecular Weight640.127564062
IUPAC Name3,4,5-trihydroxy-6-({7-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)-4H-chromen-5-yl}oxy)oxane-2-carboxylic acid
Traditional Name3,4,5-trihydroxy-6-({7-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)chromen-5-yl}oxy)oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OCC1OC(C(O)C(O)C1O)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2O)C=C1O
InChI Identifier
InChI=1S/C27H28O18/c28-5-14-17(34)18(35)20(37)24(43-14)16-11(33)4-13-15(10(32)3-12(42-13)6-1-8(30)9(31)2-7(6)29)23(16)44-27-22(39)19(36)21(38)25(45-27)26(40)41/h1-4,14,17-22,24-25,27-31,33-39H,5H2,(H,40,41)
InChI KeyBRMKAWOVNBKKSZ-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-5-o-glucuronide
  • Flavonoid c-glycoside
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Chromone
  • C-glycosyl compound
  • 1-benzopyran
  • Benzopyran
  • Hydroxyquinol derivative
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Beta-hydroxy acid
  • Pyranone
  • Oxane
  • Monocyclic benzene moiety
  • Benzenoid
  • Monosaccharide
  • Hydroxy acid
  • Pyran
  • Heteroaromatic compound
  • Vinylogous ester
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary 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
logP-0.25ALOGPS
logP-3.3ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)2.7ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area313.82 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity142.01 m³·mol⁻¹ChemAxon
Polarizability59.34 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xv-0100809000-72a248eb9a8e78fe753eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0100901000-2440bcc527d472923a2bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00le-1209600000-5381bbe1ec402e22153aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01p9-0200549000-bfb49175ed47c46f56b5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0229-3303955000-5991ae26cbf8afa5afb1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-7306900000-06682e0b91255f90bb9cJSpectraViewer | 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.