Structure Database (LMSD)
Common Name
Isoliquiritigenin 4-O-(5'''-O-feruloyl)-apiofuranosyl-(1'''->2'')-glucoside
Systematic Name
4,2',4'-Trihydroxychalcone 4-O-(5'''-O-feruloyl)-apiofuranosyl-(1'''->2'')-glucoside
Synonyms
3D model of Isoliquiritigenin 4-O-(5'''-O-feruloyl)-apiofuranosyl-(1'''->2'')-glucoside
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)
BYQKEKUAWGGZTQ-PMIHXJGWSA-N
InChi (Click to copy)
InChI=1S/C36H38O16/c1-47-27-14-20(5-12-25(27)40)6-13-29(42)48-17-36(46)18-49-35(33(36)45)52-32-31(44)30(43)28(16-37)51-34(32)50-22-8-2-19(3-9-22)4-11-24(39)23-10-7-21(38)15-26(23)41/h2-15,28,30-35,37-38,40-41,43-46H,16-18H2,1H3/b11-4+,13-6+/t28-,30-,31+,32-,33+,34-,35+,36-/m1/s1
SMILES (Click to copy)
C1(O)C=CC(C(=O)/C=C/C2C=CC(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@](COC(/C=C/C5C=CC(O)=C(OC)C=5)=O)(O)CO4)[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
52
Rings
5
Aromatic Rings
3
Rotatable Bonds
14
Van der Waals Molecular Volume
643.18
Topological Polar Surface Area
255.50
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
16
logP
3.76
Molar Refractivity
183.75
Admin
Created at
-
Updated at
14th Oct 2021