Structure Database (LMSD)
Common Name
Okanin 4'-O-(4'',6''-di-O-acetylglucoside)
Systematic Name
3,4,2',3',4'-Pentahydroxychalcone 4'-O-(4'',6''-di-O-acetylglucoside)
Synonyms
3D model of Okanin 4'-O-(4'',6''-di-O-acetylglucoside)
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)
WUHZXXXUMJNFRO-GBHKBDBMSA-N
InChi (Click to copy)
InChI=1S/C25H26O13/c1-11(26)35-10-19-24(36-12(2)27)22(33)23(34)25(38-19)37-18-8-5-14(20(31)21(18)32)15(28)6-3-13-4-7-16(29)17(30)9-13/h3-9,19,22-25,29-34H,10H2,1-2H3/b6-3+/t19-,22-,23-,24-,25-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=CC(C(=O)/C=C/C2C=C(O)C(O)=CC=2)=C(O)C=1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
38
Rings
3
Aromatic Rings
2
Rotatable Bonds
10
Van der Waals Molecular Volume
470.05
Topological Polar Surface Area
211.58
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
2.44
Molar Refractivity
129.45
Admin
Created at
-
Updated at
14th Oct 2021