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-2,3-dihydro-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[[email protected]@H]3C[[email protected]@H]([[email protected]@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 Precursor(s)

PrecursorFamilyClassSub-class
FormononetinPolyphenolsFlavonoidsIsoflavonesShow Precursor

Spectra

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
Formononetin Formononetin 7-O-glucuronidehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC23H24O10460.136946973 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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