Identification

PhytoHub ID
PHUB001090
Name
Hesperetin 3',7-O-diglucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
654.53
Monoisotopic Mass
654.143214126
Chemical Formula
C28H30O18
IUPAC Name
6-(5-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl}-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
DRQALSJOSDMKCR-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C28H30O18/c1-41-12-3-2-8(4-14(12)44-28-22(36)18(32)20(34)24(46-28)26(39)40)13-7-11(30)16-10(29)5-9(6-15(16)43-13)42-27-21(35)17(31)19(33)23(45-27)25(37)38/h2-6,13,17-24,27-29,31-36H,7H2,1H3,(H,37,38)(H,39,40)
SMILES
COC1=CC=C(C=C1OC1OC(C(O)C(O)C1O)C(O)=O)C1CC(=O)C2=C(O1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2O
Structure

Calculated Properties

Solubility (ALOGPS)
3.09e+00 g/l
LogS (ALOGPS)
-2.33
LogP (ALOGPS)
0.06
Hydrogen Acceptors
18
Hydrogen Donors
9
Rotatable Bond Count
8
Polar Surface Area
288.65999999999997
Refractivity
141.77660000000003
Polarizability
61.20882991900738
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.7319986699693333
pKa (strongest acidic)
2.5724677431715794
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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',7-O-diglucuronidehumanurineC28H30O18654.143214126 Publications
Hesperidin Hesperetin 3',7-O-diglucuronideratplasma, urineC28H30O18654.143214126 Publications
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