Identification

PhytoHub ID
PHUB001029
Name
(-)-Epicatechin 3'-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
466.395
Monoisotopic Mass
466.111126148
Chemical Formula
C21H22O12
IUPAC Name
3,4,5-trihydroxy-6-{2-hydroxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid
InChI Key
BUONZQIZWIITTB-MIVHCMBANA-N
InChI Identifier
InChI=1/C21H22O12/c22-8-4-11(24)9-6-12(25)18(31-13(9)5-8)7-1-2-10(23)14(3-7)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?/s2
SMILES
O[[email protected]@H]1CC2=C(O[[email protected]@H]1C1=CC=C(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)=C1)C=C(O)C=C2O
Structure

Calculated Properties

Solubility (ALOGPS)
2.89e+00 g/l
LogS (ALOGPS)
-2.21
LogP (ALOGPS)
0.08
Hydrogen Acceptors
12
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
206.59999999999997
Refractivity
106.01149999999998
Polarizability
43.65327109105406
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868279761800333
pKa (strongest acidic)
3.0064421603129543
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
(-)-Epicatechin (-)-Epicatechin 3'-O-glucuronidehumanplasma (major), urine (major)host metabolismC21H22O12466.111126148 Publications
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