metabolite

Showing entry for Genistein 7-O-glucuronide

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-ZFORQUDYSA-N
InChI Identifier
InChI=1S/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+/m0/s1
SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
Structure
Similar Structures

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
(Poly)phenol metabolites
Class
Flavonoid metabolites
Sub-class
Isoflavones (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
GenisteinPolyphenolsFlavonoidsIsoflavonesShow Food Phytochemical
GenistinPolyphenolsFlavonoidsIsoflavonesShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
GenisteinChickpeaPulses and beansShow
GenisteinRed cloverPulses and beans PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Genistein Genistein 7-O-glucuronidehumanplasma, urinehost metabolism3h-5h<20 nmol/LNot AvailableC21H18O11446.0849114 Publications
Genistin Genistein 7-O-glucuronidehumanplasmahost metabolismNot AvailableNot AvailableNot AvailableC21H18O11446.0849114 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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