Identification

PhytoHub ID
PHUB001034
Name
(-)-Epicatechin 7-O-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
466.395
Monoisotopic Mass
466.111126148
Chemical Formula
C21H22O12
IUPAC Name
5-{[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,6-trihydroxyoxane-2-carboxylic acid
InChI Key
SOORKLKDTNCAQH-WYVOFCQHSA-N
InChI Identifier
InChI=1S/C21H22O12/c22-10-2-1-7(3-12(10)24)17-13(25)6-9-11(23)4-8(5-14(9)32-17)31-19-16(27)15(26)18(20(28)29)33-21(19)30/h1-5,13,15-19,21-27,30H,6H2,(H,28,29)/t13-,15?,16?,17-,18?,19?,21?/m1/s1
SMILES
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(OC1C(O)OC(C(O)C1O)C(O)=O)C=C2O
Structure

Calculated Properties

Solubility (ALOGPS)
2.62e+00 g/l
LogS (ALOGPS)
-2.25
LogP (ALOGPS)
0.02
Hydrogen Acceptors
12
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
206.59999999999997
Refractivity
106.01149999999997
Polarizability
44.1403075279294
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.69874986978755
pKa (strongest acidic)
2.8059737457616145
FreewebChemaxon powered

Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin (-)-Epicatechin 7-O-glucuronidehuman ratplasma, urine (major)C21H22O12466.111126148 Publications
Back