Structure Database (LMSD)
Common Name
Quercetin 3-(4''-acetylrhamnoside)
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Quercetin 3-(4''-acetylrhamnoside)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
PULIAKAXXDVGQY-DUCLCJKQSA-N
InChi (Click to copy)
InChI=1S/C23H22O12/c1-8-20(33-9(2)24)18(30)19(31)23(32-8)35-22-17(29)16-14(28)6-11(25)7-15(16)34-21(22)10-3-4-12(26)13(27)5-10/h3-8,18-20,23,25-28,30-31H,1-2H3/t8-,18-,19+,20-,23-/m0/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](OC(C)=O)[C@H](C)O3)C(=O)C=2C(O)=C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
4
Aromatic Rings
3
Rotatable Bonds
5
Van der Waals Molecular Volume
406.04
Topological Polar Surface Area
198.42
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
12
logP
3.39
Molar Refractivity
119.78
Admin
Created at
-
Updated at
3rd Jan 2022