metabolite

Showing entry for Hesperetin-5-glucuronide

Identification

PhytoHub ID
PHUB002113
Name
Hesperetin-5-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
478.406
Monoisotopic Mass
478.111126148
Chemical Formula
C22H22O12
IUPAC Name
3,4,5-trihydroxy-6-{[(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid
InChI Key
CBVJYALZVWCCEC-HXGZNJKZSA-N
InChI Identifier
InChI=1S/C22H22O12/c1-31-12-3-2-8(4-10(12)24)13-7-11(25)16-14(32-13)5-9(23)6-15(16)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13-,17?,18?,19?,20?,22?/m0/s1
SMILES
COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(O)C=C2OC1OC(C(O)C(O)C1O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.99e+00 g/l
LogS (ALOGPS)
-2.38
LogP (ALOGPS)
0.74
Hydrogen Acceptors
12
Hydrogen Donors
6
Rotatable Bond Count
5
Polar Surface Area
192.43999999999997
Refractivity
109.76479999999998
Polarizability
45.69509994387418
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.686827060576842
pKa (strongest acidic)
2.7692601776497052
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
Flavanones (parent and host metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow 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
Orange flavanones Hesperetin-5-glucuronidehumanurinehost metabolismNot AvailableNot Available<1%C22H22O12478.111126148 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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