Structure Database (LMSD)
Common Name
Quercetin 3-(6''-ethylglucuronide)
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Quercetin 3-(6''-ethylglucuronide)
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)
ARHZOOUFQQMDOW-USFRMQJTSA-N
InChi (Click to copy)
InChI=1S/C23H22O13/c1-2-33-22(32)21-17(30)16(29)18(31)23(36-21)35-20-15(28)14-12(27)6-9(24)7-13(14)34-19(20)8-3-4-10(25)11(26)5-8/h3-7,16-18,21,23-27,29-31H,2H2,1H3/t16-,17-,18+,21-,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](O)[C@@H](C(=O)OCC)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
4
Aromatic Rings
3
Rotatable Bonds
6
Van der Waals Molecular Volume
414.83
Topological Polar Surface Area
218.65
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
13
logP
2.65
Molar Refractivity
121.68
Admin
Created at
-
Updated at
25th Nov 2021