Structure Database (LMSD)
Common Name
Isoliquiritigenin 4,4'-diglucoside
Systematic Name
Synonyms
3D model of Isoliquiritigenin 4,4'-diglucoside
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)
JELPWVHINQKKQW-QGNLIWKUSA-N
InChi (Click to copy)
InChI=1S/C27H32O14/c28-10-18-20(32)22(34)24(36)26(40-18)38-13-4-1-12(2-5-13)3-8-16(30)15-7-6-14(9-17(15)31)39-27-25(37)23(35)21(33)19(11-29)41-27/h1-9,18-29,31-37H,10-11H2/b8-3+/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=CC(C(=O)/C=C/C2C=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2)=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
41
Rings
4
Aromatic Rings
2
Rotatable Bonds
9
Van der Waals Molecular Volume
506.36
Topological Polar Surface Area
240.20
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
14
logP
1.08
Molar Refractivity
142.80
Admin
Created at
-
Updated at
12th Apr 2022