Epigallocatechin-(4b,8)-epicatechin-3-O-gallate ester

Identification

PhytoHub ID
PHUB000274
Name
Epigallocatechin-(4b,8)-epicatechin-3-O-gallate ester
Synonyms
Not Available
CAS Number
Not Available
Average Mass
746.63
Monoisotopic Mass
746.148299506
Chemical Formula
C37H30O17
IUPAC Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
InChI Key
LQQNPVZIFKLQPE-RGOYVLDUSA-N
InChI Identifier
InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1
SMILES
O[C@H]1[C@H](OC2=C([C@@H]1C1=C(O)C=C(O)C3=C1O[C@@H]([C@@H](C3)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)C(O)=CC(O)=C2)C1=CC(O)=C(O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.11e-01 g/l
LogS (ALOGPS)
-3.83
LogP (ALOGPS)
3.21
Hydrogen Acceptors
16
Hydrogen Donors
13
Rotatable Bond Count
6
Polar Surface Area
307.75
Refractivity
184.25360000000006
Polarizability
71.23709507310133
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.216193122819395
pKa (strongest acidic)
8.001657823545285
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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