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Record Information
Version3.6
Creation Date2012-09-11 23:32:58 UTC
Update Date2016-02-11 03:02:36 UTC
HMDB IDHMDB38264
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide
Description3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide is found in green vegetables. 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide is a constituent of spinach.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC24H24O14
Average Molecular Weight536.439
Monoisotopic Molecular Weight536.116605476
IUPAC Name6-{[2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name6-{[2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C=C(C=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C(O)=C(OC)C=C2O1
InChI Identifier
InChI=1/C24H24O14/c1-33-9-5-4-8(6-10(9)34-2)20-21(37-24-19(30)17(28)18(29)22(38-24)23(31)32)16(27)13-11(36-20)7-12(35-3)14(25)15(13)26/h4-7,17-19,22,24-26,28-30H,1-3H3,(H,31,32)
InChI KeyInChIKey=LURNGPWLQCDCBE-UHFFFAOYNA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-3-O-glucuronides
Alternative Parents
Substituents
  • Flavonoid-3-o-glucuronide
  • Flavonoid-3-o-glycoside
  • Methoxyflavonoid skeleton
  • 7-methoxyflavonoid-skeleton
  • 4p-methoxyflavonoid-skeleton
  • 3p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • Flavone
  • 6-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Chromone
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • 1-benzopyran
  • Methoxyphenol
  • Benzopyran
  • Pyran carboxylic acid
  • Pyran carboxylic acid or derivatives
  • Methoxybenzene
  • Phenol ether
  • 1,2-diphenol
  • Anisole
  • Pyranone
  • Beta-hydroxy acid
  • Alkyl aryl ether
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Hydroxy acid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Vinylogous acid
  • 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
Origin
  • Food
Biofunction
  • Nutrient
  • Waste products
Application
  • Nutrient
Cellular locations
  • Cytoplasm
  • Extracellular
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
Water Solubility1.33 mg/mLALOGPS
logP1.55ALOGPS
logP0.31ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)2.59ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area210.9 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity124.57 m3·mol-1ChemAxon
Polarizability50.11 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB017560
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB38264
Metagene LinkHMDB38264
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. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.