Identification

PhytoHub ID
PHUB002125
Name
Genistein 4',7-O-diglucuronide
Systematic Name
(2S,3S,4S,5R,6S)-6-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxochromen-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
622.488
Monoisotopic Mass
622.116999377
Chemical Formula
C27H26O17
IUPAC Name
Not Available
InChI Key
DFJSPRNCKDBZIJ-HIORKMNZNA-N
InChI Identifier
InChI=1/C27H26O17/c28-12-5-10(42-27-21(35)17(31)19(33)23(44-27)25(38)39)6-13-14(12)15(29)11(7-40-13)8-1-3-9(4-2-8)41-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/s2
SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)C2=COC3=C(C(O)=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=C3)C2=O)O[C@@H]([C@H]1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.83e+00 g/l
LogS (ALOGPS)
-2.53
LogP (ALOGPS)
0.20
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
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
GenistinPolyphenolsFlavonoidsIsoflavonesShow Food Phytochemical
GenisteinPolyphenolsFlavonoidsIsoflavonesShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Genistin Genistein 4',7-O-diglucuronidehumanplasmahost metabolism3h-5h50-200 nmol/LNot AvailableC27H26O17622.116999377 Publications
Genistein Genistein 4',7-O-diglucuronidehumanplasmahost metabolism5h-8h50-200 nmol/LNot AvailableC27H26O17622.116999377 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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