Structure Database (LMSD)
Common Name
Liquiritigenin 7-(3-acetylapiofuranoside)-4'-glucoside
Systematic Name
7,4'-Dihydroxyflavanone 7-(3-acetylapiofuranoside)-4'-glucoside
Synonyms
3D model of Liquiritigenin 7-(3-acetylapiofuranoside)-4'-glucoside
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
HRDBWRHIIKWUOV-VOYNSOGNSA-N
InChi (Click to copy)
InChI=1S/C28H32O14/c1-13(31)42-28(11-30)12-37-27(25(28)36)39-16-6-7-17-18(32)9-19(40-20(17)8-16)14-2-4-15(5-3-14)38-26-24(35)23(34)22(33)21(10-29)41-26/h2-8,19,21-27,29-30,33-36H,9-12H2,1H3/t19?,21-,22-,23+,24-,25+,26-,27+,28-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@@H]([C@@](CO)(CO2)OC(=O)C)O)C=CC2C(=O)CC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)OC=2C=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
42
Rings
5
Aromatic Rings
2
Rotatable Bonds
9
Van der Waals Molecular Volume
511.30
Topological Polar Surface Area
217.11
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
14
logP
2.11
Molar Refractivity
143.12
Admin
Created at
-
Updated at
26th Oct 2021