Structure Database (LMSD)
Common Name
ent-Catechin 3-O-gallate
Systematic Name
Synonyms
3D model of ent-Catechin 3-O-gallate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
LSHVYAFMTMFKBA-CTNGQTDRSA-N
InChi (Click to copy)
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 (Click to copy)
C1(O)C=C2O[C@@H](C3C=C(O)C(O)=CC=3)[C@H](OC(C3C=C(O)C(O)=C(O)C=3)=O)CC2=C(O)C=1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
3
Rotatable Bonds
4
Van der Waals Molecular Volume
368.52
Topological Polar Surface Area
179.21
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
10
logP
2.81
Molar Refractivity
107.77
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Created at
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Updated at
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