Structure Database (LMSD)
Common Name
Chalconaringenin 2'-O-glucoside 4'-O-gentobioside
Systematic Name
4,2',4',6'-Tetrahydroxychalcone 2'-O-glucoside 4'-O-gentobioside
Synonyms
3D model of Chalconaringenin 2'-O-glucoside 4'-O-gentobioside
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)
VTFGBUPKGZVIHW-LLXNIRLZSA-N
InChi (Click to copy)
InChI=1S/C33H42O20/c34-9-18-22(39)25(42)28(45)31(51-18)48-11-20-24(41)27(44)29(46)32(53-20)49-14-7-16(38)21(15(37)6-3-12-1-4-13(36)5-2-12)17(8-14)50-33-30(47)26(43)23(40)19(10-35)52-33/h1-8,18-20,22-36,38-47H,9-11H2/b6-3+/t18-,19-,20-,22-,23-,24-,25+,26+,27+,28-,29-,30-,31-,32-,33-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)O2)C=C(O)C(C(=O)/C=C/C2C=CC(O)=CC=2)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
5
Aromatic Rings
2
Rotatable Bonds
12
Van der Waals Molecular Volume
650.54
Topological Polar Surface Area
341.65
Hydrogen Bond Donors
13
Hydrogen Bond Acceptors
20
logP
0.33
Molar Refractivity
180.15
Admin
Created at
-
Updated at
14th Oct 2021