Structure Database (LMSD)
Common Name
Epigallocatechin 3-O-p-coumarate
Systematic Name
(2R,3R)-3,5,7,3',4',5'-Hexahydroxyflavan 3-O-p-coumarate
Synonyms
3D model of Epigallocatechin 3-O-p-coumarate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Camellia sinensis
(#4442)
Magnoliopsida
(#3398)
Tannins and Related Compounds. XV. A New Class of Dimeric Flavan-3-ol Gallates, Theasinensins A and B, and Proanthocyanidin Gallates from Green Tea Leaf.,
Chem Pharm Bull (Tokyo), 1983
Chem Pharm Bull (Tokyo), 1983
DOI:
10.1248/cpb.31.3906
String Representations
InChiKey (Click to copy)
HKPGWUPXXPIOAN-XMTAIGAMSA-N
InChi (Click to copy)
InChI=1S/C24H20O9/c25-14-4-1-12(2-5-14)3-6-22(30)32-21-11-16-17(27)9-15(26)10-20(16)33-24(21)13-7-18(28)23(31)19(29)8-13/h1-10,21,24-29,31H,11H2/b6-3+/t21-,24-/m1/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=C(O)C=3)[C@H](OC(/C=C/C3C=CC(O)=CC=3)=O)CC2=C(O)C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
3
Rotatable Bonds
5
Van der Waals Molecular Volume
391.69
Topological Polar Surface Area
158.98
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
9
logP
3.51
Molar Refractivity
115.81
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Created at
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Updated at
16th May 2025