Structure Database (LMSD)
Common Name
Fisetin 3-glucoside
Systematic Name
Synonyms
3D model of Fisetin 3-glucoside
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)
VKVJRSCYKAOTEB-OACYRQNASA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c22-7-14-16(27)17(28)18(29)21(31-14)32-20-15(26)10-3-2-9(23)6-13(10)30-19(20)8-1-4-11(24)12(25)5-8/h1-6,14,16-18,21-25,27-29H,7H2/t14-,16-,17+,18-,21+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
3
Rotatable Bonds
4
Van der Waals Molecular Volume
365.29
Topological Polar Surface Area
192.35
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
11
logP
2.37
Molar Refractivity
110.47
Admin
Created at
-
Updated at
27th Oct 2021