precursor metabolite

Showing entry for Kaempferol 3-O-glucuronide

Identification

PhytoHub ID
PHUB000683
Name
Kaempferol 3-O-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
6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
FNTJVYCFNVUBOL-UHFFFAOYSA-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)
SMILES
OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)OC(C1O)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
42.38708742277917
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 Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Taxonomy as Metabolite

Metabolite Family
(Poly)phenol metabolites
Metabolite Class
Flavonoid metabolites
Metabolite Sub-class
Flavonols (parent and host metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
KaempferolPolyphenolsFlavonoidsFlavonolsShow Food Phytochemical
Blackberry FlavonolsPolyphenolsFlavonoidsFlavonolsShow Food Phytochemical
Cranberry flavonolsPolyphenolsFlavonoidsFlavonolsShow Food Phytochemical
Kaempferol 3-O-glucuronidePolyphenolsFlavonoidsFlavonolsShow Food Phytochemical

Spectra from Online Resources

Record IDSourceDescriptionView
PM006208ReSpectN/A Spectrum - 30V, [M-H]-View Spectra
PR100967MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR101022MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra

Food Sources

NameGroup
StrawberryFruit, Berries PublicationsShow

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
KaempferolAcerolaFruit, Tropical fruits PublicationsShow
KaempferolBlack teaTeas and herbal teas PublicationsShow
KaempferolBroccoliVegetables, Cabbages PublicationsShow
KaempferolCommon cabbageVegetables, Cabbages PublicationsShow
KaempferolOnionVegetables, Onion-family PublicationsShow
Kaempferol 3-O-glucuronideStrawberryFruit, Berries PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Kaempferol 3-O-glucuronide Kaempferol 3-O-glucuronidehumanplasma, urineunchangedNot AvailableNot AvailableNot AvailableC21H18O12462.07982602 Publications
Kaempferol Kaempferol 3-O-glucuronidehumanplasma, urinehost metabolism1h-3h50-200 nmol/L10-30%C21H18O12462.07982602 Publications
Blackberry Flavonols Kaempferol 3-O-glucuronidehumanplasma, urineunknown3h-5h20-50 nmol/LNot AvailableC21H18O12462.07982602 Publications
Cranberry flavonols Kaempferol 3-O-glucuronidehumanplasmaunknown<1hNot AvailableNot AvailableC21H18O12462.07982602 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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