Structure Database (LMSD)
Common Name
Daidzein 6''-O-acetate
Systematic Name
Synonyms
- 6''-O-Acetyldaidzin
3D model of Daidzein 6''-O-acetate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
ZMOZJTDOTOZVRT-DODNOZFWSA-N
InChi (Click to copy)
InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O1)C1C=CC2C(=O)C(C3C=CC(O)=CC=3)=COC=2C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
3
Rotatable Bonds
6
Van der Waals Molecular Volume
388.46
Topological Polar Surface Area
157.96
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
10
logP
3.53
Molar Refractivity
116.69
Admin
Created at
-
Updated at
19th Oct 2021