Identification

PhytoHub ID
PHUB001096
Name
Hesperetin 5,7-O-diglucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
654.53
Monoisotopic Mass
654.143214126
Chemical Formula
C28H30O18
IUPAC Name
6-({5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
DDHZYRQUEFLRIC-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C28H30O18/c1-41-12-3-2-8(4-10(12)29)13-7-11(30)16-14(43-13)5-9(42-27-21(35)17(31)19(33)23(45-27)25(37)38)6-15(16)44-28-22(36)18(32)20(34)24(46-28)26(39)40/h2-6,13,17-24,27-29,31-36H,7H2,1H3,(H,37,38)(H,39,40)
SMILES
COC1=CC=C(C=C1O)C1CC(=O)C2=C(O1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2OC1OC(C(O)C(O)C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.13e+00 g/l
LogS (ALOGPS)
-2.20
LogP (ALOGPS)
0.06
Hydrogen Acceptors
18
Hydrogen Donors
9
Rotatable Bond Count
8
Polar Surface Area
288.65999999999997
Refractivity
141.77660000000003
Polarizability
60.96761102621845
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.7319986544082733
pKa (strongest acidic)
2.390595616711509
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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 5,7-O-diglucuronidehumanurineC28H30O18654.143214126 Publications
Hesperidin Hesperetin 5,7-O-diglucuronidehuman ratplasma, urineC28H30O18654.143214126 Publications
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