Structure Database (LMSD)
Common Name
Epigallocatechin 5,7,-di-O-gallate
Systematic Name
Synonyms
3D model of Epigallocatechin 5,7,-di-O-gallate
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/
String Representations
InChiKey (Click to copy)
YEPUYRJJVLBSCO-JIPXPUAJSA-N
InChi (Click to copy)
InChI=1S/C29H22O15/c30-15-1-10(2-16(31)24(15)37)27-21(36)9-14-22(43-27)7-13(42-28(40)11-3-17(32)25(38)18(33)4-11)8-23(14)44-29(41)12-5-19(34)26(39)20(35)6-12/h1-8,21,27,30-39H,9H2/t21-,27-/m1/s1
SMILES (Click to copy)
C1(OC(=O)C2C=C(O)C(O)=C(O)C=2)C=C2O[C@H](C3C=C(O)C(O)=C(O)C=3)[C@H](O)CC2=C(OC(C2C=C(O)C(O)=C(O)C=2)=O)C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
5
Aromatic Rings
4
Rotatable Bonds
7
Van der Waals Molecular Volume
499.75
Topological Polar Surface Area
266.20
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
15
logP
2.80
Molar Refractivity
144.26
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Updated at
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