metabolite

Showing entry for Kaempferol 3-glucuronide

Identification

PhytoHub ID
PHUB001318
Name
Kaempferol 3-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
462.363
Monoisotopic Mass
462.07982602
Chemical Formula
C21H18O12
IUPAC Name
(2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
FNTJVYCFNVUBOL-ZUGPOPFOSA-N
InChI Identifier
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1
SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.96e+00 g/l
LogS (ALOGPS)
-2.37
LogP (ALOGPS)
1.40
Hydrogen Acceptors
12
Hydrogen Donors
7
Rotatable Bond Count
4
Polar Surface Area
203.44
Refractivity
107.16199999999998
Polarizability
41.954681806613856
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.686829748042031
pKa (strongest acidic)
2.7116346228792803
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
Flavonols (parent and host metabolites)

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

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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