Identification

PhytoHub ID
PHUB000263
Name
(-)-Epicatechin 3-O-gallate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
442.376
Monoisotopic Mass
442.08999678
Chemical Formula
C22H18O10
IUPAC Name
(-)-epicatechin 3-O-gallate
InChI Key
LSHVYAFMTMFKBA-TZIWHRDSSA-N
InChI Identifier
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1
SMILES
OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC=C(O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
4.43e-02 g/l
LogS (ALOGPS)
-4.00
LogP (ALOGPS)
2.55
Hydrogen Acceptors
9
Hydrogen Donors
7
Rotatable Bond Count
4
Polar Surface Area
177.14
Refractivity
109.76439999999998
Polarizability
41.635460762457086
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.923554387075869
pKa (strongest acidic)
8.0322798202448
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra

No spectra information available

Food Sources

NameGroup
Black teaTeas and herbal teas PublicationsShow
Green teaTeas and herbal teas PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
(-)-Epicatechin 3-O-gallate (Epi)catechin 3-O-gallate O-sulfatehumanileal fluid, plasmaC22H18O13S522.4417344 Publications
(-)-Epicatechin 3-O-gallate O-Methyl(epi)catechin-3-O-gallate O-sulfatehumanileal fluidC23H20O13S536.4687232 Publications
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