metabolite

Showing entry for Formononetin 7-O-glucuronide

Identification

PhytoHub ID
PHUB001362
Name
Formononetin 7-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
460.435
Monoisotopic Mass
460.136946973
Chemical Formula
C23H24O10
IUPAC Name
(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}cyclohexane-1-carboxylic acid
InChI Key
UVZMCLOUNSXDMB-DKQOYVOWNA-N
InChI Identifier
InChI=1/C23H24O10/c1-31-11-4-2-10(3-5-11)14-9-32-16-7-12(6-15(24)18(16)19(14)25)33-17-8-13(23(29)30)20(26)22(28)21(17)27/h2-7,13-14,17,20-22,24,26-28H,8-9H2,1H3,(H,29,30)/t13-,14?,17+,20+,21-,22-/s2
SMILES
COC1=CC=C(C=C1)C1COC2=C(C(O)=CC(O[C@@H]3C[C@@H]([C@@H](O)[[email protected]](O)[[email protected]]3O)C(O)=O)=C2)C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
5
Polar Surface Area
162.98000000000002
Refractivity
111.82569999999996
Polarizability
45.01095640515942
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.4047079318449254
pKa (strongest acidic)
3.28834949405412
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
FormononetinPolyphenolsFlavonoidsIsoflavonesShow 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
Formononetin Formononetin 7-O-glucuronidehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC23H24O10460.136946973 Publications

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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