Identification

PhytoHub ID
PHUB001743
Name
(-)-Epicatechin-5-O-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
466.395
Monoisotopic Mass
466.111126148
Chemical Formula
C21H22O12
IUPAC Name
Not Available
InChI Key
KGLMKAPOVXBIJB-FVNRAWLNSA-N
InChI Identifier
InChI=1S/C21H22O12/c22-8-4-13-9(6-12(25)18(31-13)7-1-2-10(23)11(24)3-7)14(5-8)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,12,15-19,21-28H,6H2,(H,29,30)/t12-,15?,16?,17?,18-,19?,21?/m1/s1
SMILES
O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C=C(O)C=C2OC1OC(C(O)C(O)C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.92e+00 g/l
LogS (ALOGPS)
-2.20
LogP (ALOGPS)
0.01
Hydrogen Acceptors
12
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
206.59999999999997
Refractivity
106.01149999999998
Polarizability
44.41462068679434
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.686826905653203
pKa (strongest acidic)
2.9302345525762274
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Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin (-)-Epicatechin-5-O-glucuronidehuman ratplasma (minor), urine (minor)C21H22O12466.111126148 Publications
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