Structure Database (LMSD)
Common Name
Catechin 7,3'-di-O-beta-D-glucopyranoside
Systematic Name
Synonyms
3D model of Catechin 7,3'-di-O-beta-D-glucopyranoside
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)
QTRNMQGMJVCPJM-SAEBQBNLSA-N
InChi (Click to copy)
InChI=1S/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-14(32)25(40-15(11)5-10)9-1-2-12(30)16(3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,14,17-38H,6-8H2/t14-,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C2O[C@H](C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O)=CC=3)[C@@H](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
43
Rings
5
Aromatic Rings
2
Rotatable Bonds
7
Van der Waals Molecular Volume
516.86
Topological Polar Surface Area
274.89
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
16
logP
0.21
Molar Refractivity
144.70
Admin
Created at
-
Updated at
15th Oct 2021