Structure Database (LMSD)
Systematic Name
3,5,7,2',6'-Pentahydroxyflavone 2'-glucoside
Synonyms
3D model of
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)
WLCYEFFWFTVKQR-GFOOFYSOSA-N
InChi (Click to copy)
InChI=1S/C21H20O12/c22-6-12-15(26)17(28)19(30)21(33-12)32-10-3-1-2-8(24)14(10)20-18(29)16(27)13-9(25)4-7(23)5-11(13)31-20/h1-5,12,15,17,19,21-26,28-30H,6H2/t12-,15-,17+,19-,21-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=CC=C(O)C=1C1=C(O)C(=O)C2C(O)=CC(O)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
3
Rotatable Bonds
4
Van der Waals Molecular Volume
374.08
Topological Polar Surface Area
212.58
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
12
logP
2.08
Molar Refractivity
112.13
Admin
Created at
-
Updated at
23rd Dec 2021