Structure Database (LMSD)
Common Name
Phloretin 2'-O-(6''-O-acetylglucoside)
Systematic Name
4,2',4',6'-Tetrahydroxydihydroxychalcone 2'-O-(6''-O-acetylglucoside)
Synonyms
3D model of Phloretin 2'-O-(6''-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)
WKDMJJFSCAZJHE-DODNOZFWSA-N
InChi (Click to copy)
InChI=1S/C23H26O11/c1-11(24)32-10-18-20(29)21(30)22(31)23(34-18)33-17-9-14(26)8-16(28)19(17)15(27)7-4-12-2-5-13(25)6-3-12/h2-3,5-6,8-9,18,20-23,25-26,28-31H,4,7,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1
SMILES (Click to copy)
C1(O)C=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O2)C(C(=O)CCC2C=CC(O)=CC=2)=C(O)C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
3
Aromatic Rings
2
Rotatable Bonds
9
Van der Waals Molecular Volume
423.15
Topological Polar Surface Area
185.28
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
11
logP
2.09
Molar Refractivity
117.52
Admin
Created at
-
Updated at
23rd Sep 2021