Identification

PhytoHub ID
PHUB001746
Name
(-)-Epicatechin-7-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
6-{[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
FDWDKTKDGDLDTP-PIWPVJPQNA-N
InChI Identifier
InChI=1/C21H22O12/c22-10-2-1-7(3-12(10)24)18-13(25)6-9-11(23)4-8(5-14(9)32-18)31-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,13,15-19,21-28H,6H2,(H,29,30)/t13-,15?,16?,17?,18-,19?,21?/s2
SMILES
O[[email protected]@H]1CC2=C(O[[email protected]@H]1C1=CC=C(O)C(O)=C1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2O
Structure

Calculated Properties

Solubility (ALOGPS)
2.68e+00 g/l
LogS (ALOGPS)
-2.24
LogP (ALOGPS)
0.04
Hydrogen Acceptors
12
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
206.59999999999997
Refractivity
106.0115
Polarizability
44.302433708876094
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.686826778056623
pKa (strongest acidic)
2.8439218919579714
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-7-O-glucuronidehumanurinehost metabolismC21H22O12466.111126148 Publications
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