Identification

PhytoHub ID
PHUB001367
Name
Genistein 7-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
446.364
Monoisotopic Mass
446.0849114
Chemical Formula
C21H18O11
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid
InChI Key
JIVINIISUDEORF-XBPNQXGGNA-N
InChI Identifier
InChI=1/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/s2
SMILES
O[[email protected]@H]1[[email protected]@H](O)[[email protected]](OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)O[[email protected]@H]([[email protected]]1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
11
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
183.21
Refractivity
103.69469999999997
Polarizability
42.1152628693194
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.686826778068561
pKa (strongest acidic)
2.7386133342715886
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
GenisteinPolyphenolsFlavonoidsIsoflavonesShow Precursor

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Genistein Genistein 7-O-glucuronidehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC21H18O11446.0849114 Publications

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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