metabolite

Showing entry for Hesperetin 7-O-glucuronide

Identification

PhytoHub ID
PHUB001098
Name
Hesperetin 7-O-glucuronide
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-{[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid
InChI Key
NEAWXAXVQDDFJL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C22H22O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,14,17-20,22-24,26-28H,7H2,1H3,(H,29,30)
SMILES
COC1=CC=C(C=C1O)C1CC(=O)C2=C(O1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
1.98e+00 g/l
LogS (ALOGPS)
-2.38
LogP (ALOGPS)
0.93
Hydrogen Acceptors
12
Hydrogen Donors
6
Rotatable Bond Count
5
Polar Surface Area
192.43999999999997
Refractivity
109.76479999999998
Polarizability
45.981545310776255
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.686826778063371
pKa (strongest acidic)
2.7317139622614444
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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 7-O-glucuronidehumanplasma (major), urine (minor)C22H22O12478.111126148 Publications
Hesperidin Hesperetin 7-O-glucuronidehuman ratplasma, urineC22H22O12478.111126148 Publications
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