Identification

PhytoHub ID
PHUB001092
Name
Hesperetin 3'-O-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
478.406
Monoisotopic Mass
478.111126148
Chemical Formula
C22H22O12
IUPAC Name
6-[5-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
PJAUEKWZQWLQSU-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C22H22O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)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)
SMILES
COC1=CC=C(C=C1OC1OC(C(O)C(O)C1O)C(O)=O)C1CC(=O)C2=C(O1)C=C(O)C=C2O
Structure

Calculated Properties

Solubility (ALOGPS)
1.79e+00 g/l
LogS (ALOGPS)
-2.43
LogP (ALOGPS)
0.72
Hydrogen Acceptors
12
Hydrogen Donors
6
Rotatable Bond Count
5
Polar Surface Area
192.43999999999997
Refractivity
109.76479999999998
Polarizability
45.34526078231213
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868279769623546
pKa (strongest acidic)
3.0853684829093955
FreewebChemaxon powered

Precursor Taxonomy

PrecursorFamilyClassSub-class
HesperetinPolyphenolsFlavonoidsFlavanonesShow Precursor
HesperidinPolyphenolsFlavonoidsFlavanonesShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
HesperidinGrapefruit juiceBeverages, Non-alcoholic PublicationsShow
HesperetinLemonFruit, CitrusShow
HesperetinLimeFruit, CitrusShow
HesperetinOrange juiceBeverages, Non-alcoholicShow
HesperidinOrange juiceBeverages, Non-alcoholic PublicationsShow
HesperetinSweet orangeFruit, CitrusShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Hesperetin Hesperetin 3'-O-glucuronidehuman ratplasma (major), urine (major)C22H22O12478.111126148 Publications
Hesperidin Hesperetin 3'-O-glucuronidehuman ratplasma, urineC22H22O12478.111126148 Publications
Back