Identification

PhytoHub ID
PHUB001096
Name
Hesperetin 5,7-diglucuronide
Systematic Name
Not Available
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-UHFFFAOYNA-N
InChI Identifier
InChI=1/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
60.96761117648166
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.7319986544082746
pKa (strongest acidic)
2.390595616711509
Number of Rings
5
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Metabolite

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

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
HesperetinPolyphenolsFlavonoidsFlavanonesShow Precursor
HesperidinPolyphenolsFlavonoidsFlavanonesShow Precursor
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow 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
HesperidinSweet orangeFruit, CitrusShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Hesperetin Hesperetin 5,7-diglucuronidehumanurinehost metabolismNot AvailableNot AvailableC28H30O18654.143214126 Publications
Hesperidin Hesperetin 5,7-diglucuronidehuman ratplasma, urinehost metabolismNot AvailableNot AvailableC28H30O18654.143214126 Publications
Orange flavanones Hesperetin 5,7-diglucuronidehumanplasma, urinehost metabolism5h-8h<20 nmol/L<1%C28H30O18654.143214126 Detailed Intervention Studies Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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