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Record Information
StatusExpected but not Quantified
Creation Date2012-09-12 03:38:11 UTC
Update Date2017-12-07 04:28:06 UTC
Secondary Accession Numbers
  • HMDB41717
Metabolite Identification
Common NameDaidzein 4'-O-glucuronide
DescriptionDaidzein 4'-o-glucuronide is a member of the class of compounds known as isoflavonoid o-glycosides. Isoflavonoid o-glycosides are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Daidzein 4'-o-glucuronide is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Daidzein 4'-o-glucuronide can be found primarily in blood and urine, as well as in human kidney and liver tissues. Within the cell, daidzein 4'-o-glucuronide is primarily located in the cytoplasm. It can also be found in the extracellular space. Daidzein 4'-O-glucuronide is a polyphenol metabolite detected in biological fluids (PMID: 20428313 )..
SynonymsNot Available
Chemical FormulaC21H18O10
Average Molecular Weight430.3616
Monoisotopic Molecular Weight430.089996796
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenoxy]oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]oxane-2-carboxylic acid
CAS Registry NumberNot Available
InChI Identifier
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
Sub ClassIsoflavonoid O-glycosides
Direct ParentIsoflavonoid O-glycosides
Alternative Parents
  • Isoflavonoid-4p-o-glycoside
  • Isoflavonoid o-glycoside
  • Hydroxyisoflavonoid
  • Isoflavone
  • Fatty acyl glycoside
  • Phenolic glycoside
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • Alkyl glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • Pyran carboxylic acid
  • Pyran carboxylic acid or derivatives
  • Phenol ether
  • Pyranone
  • Beta-hydroxy acid
  • Fatty acyl
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Hydroxy acid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Secondary alcohol
  • Polyol
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Biological location:


  Cell and elements:

  Biofluid and excreta:

  Organ and components:




Biological role:

Physical Properties
StateNot Available
Experimental Properties
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
Water Solubility0.85 g/LALOGPS
pKa (Strongest Acidic)3.19ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area162.98 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity101.71 m³·mol⁻¹ChemAxon
Polarizability41.22 ųChemAxon
Number of Rings4ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fr-9134200000-5a289b007e4f1757a5c3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0f89-3043239000-f2315fcd1106d4b59867View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0bt9-0191700000-4e0bd79f3778a0ed2f70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-afcd4f4a7561120e0368View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-2690000000-e3db867e4d443b23b2b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fb9-1264900000-1b782b6ca01118531e9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1292100000-8e012a97d2739e2b07fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-3490000000-663ac8a2b520d7f42b6bView in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BloodExpected but not Quantified Not AvailableNot AvailableNormal
    UrineExpected but not Quantified Not AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 857 details
    Abnormal Concentrations
    Not Available
    Associated Disorders and Diseases
    Disease ReferencesNone
    Associated OMIM IDsNone
    DrugBank IDNot Available
    Phenol Explorer Compound ID857
    FoodDB IDFDB029883
    KNApSAcK IDNot Available
    Chemspider ID30777616
    KEGG Compound IDNot Available
    BioCyc IDNot Available
    BiGG IDNot Available
    Wikipedia LinkNot Available
    METLIN IDNot Available
    PubChem Compound23930394
    PDB IDNot Available
    ChEBI IDNot Available
    Synthesis ReferenceNot Available
    Material Safety Data Sheet (MSDS)Not Available
    General References
    1. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]