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Showing metabocard for 4'-O-methyl-(-)-epicatechin-7-O-beta-glucuronide (HMDB29183)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version3.6
Creation Date2012-09-08 14:59:03 UTC
Update Date2016-02-11 01:36:21 UTC
HMDB IDHMDB29183
Secondary Accession NumbersNone
Metabolite Identification
Common Name4'-O-methyl-(-)-epicatechin-7-O-beta-glucuronide
Description4'-O-methyl-(-)-epicatechin-7-O-beta-glucuronide is a cocoa metabolite from gut microflora. It is found n urine.
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC23H26O11
Average Molecular Weight478.4459
Monoisotopic Molecular Weight478.147511674
IUPAC Name(3S,4S,6S)-6-{[(3S)-2-(4-ethyl-3-hydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(3S,4S,6S)-6-{[(3S)-2-(4-ethyl-3-hydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CCC1=CC=C(C=C1O)C1OC2=CC(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)C(O)=O)=CC(O)=C2C[C@@H]1O
InChI Identifier
InChI=1S/C23H26O11/c1-2-9-3-4-10(5-13(9)24)20-15(26)8-12-14(25)6-11(7-16(12)33-20)32-23-19(29)17(27)18(28)21(34-23)22(30)31/h3-7,15,17-21,23-29H,2,8H2,1H3,(H,30,31)/t15-,17-,18-,19?,20?,21?,23+/m0/s1
InChI KeyInChIKey=WWUOCDVEANIMJR-PJNUPCPCSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glucuronides
Alternative Parents
Substituents
  • Flavonoid-7-o-glucuronide
  • Flavonoid-7-o-glycoside
  • Hydroxyflavonoid
  • Flavan-3-ol
  • Fatty acyl glycoside
  • 5-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Flavan
  • Phenolic glycoside
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • Alkyl glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • 1-benzopyran
  • Benzopyran
  • Chromane
  • Pyran carboxylic acid
  • Pyran carboxylic acid or derivatives
  • Phenol
  • Beta-hydroxy acid
  • Alkyl aryl ether
  • Fatty acyl
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Hydroxy acid
  • Saccharide
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Polyol
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
OriginNot Available
Biofunction
  • Waste products
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.47 mg/mLALOGPS
logP1.05ALOGPS
logP1.11ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)2.84ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area186.37 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity113.67 m3·mol-1ChemAxon
Polarizability47.59 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular LocationsNot Available
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
 details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB29183
Metagene LinkHMDB29183
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available