Identification

PhytoHub ID
PHUB001031
Name
(-)-Epicatechin 4'-O-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
466.395
Monoisotopic Mass
466.111126148
Chemical Formula
C21H22O12
IUPAC Name
3,4,6-trihydroxy-5-{2-hydroxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid
InChI Key
GFUPHJXKJATOLT-PYPAOAIXSA-N
InChI Identifier
InChI=1S/C21H22O12/c22-8-4-10(23)9-6-12(25)17(32-14(9)5-8)7-1-2-13(11(24)3-7)31-19-16(27)15(26)18(20(28)29)33-21(19)30/h1-5,12,15-19,21-27,30H,6H2,(H,28,29)/t12-,15?,16?,17-,18?,19?,21?/m1/s1
SMILES
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(OC3C(O)OC(C(O)C3O)C(O)=O)C=C1)C=C(O)C=C2O
Structure

Calculated Properties

Solubility (ALOGPS)
2.56e+00 g/l
LogS (ALOGPS)
-2.26
LogP (ALOGPS)
0.06
Hydrogen Acceptors
12
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
206.59999999999997
Refractivity
106.0115
Polarizability
44.26322303828425
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6988265380176895
pKa (strongest acidic)
3.0447507995959477
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin (-)-Epicatechin 4'-O-glucuronidehumanplasma, urine (minor)C21H22O12466.111126148 Publications
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