Structure Database (LMSD)
Common Name
Quercetin 3-(6''-malonylglucoside)
Systematic Name
Synonyms
3D model of Quercetin 3-(6''-malonylglucoside)
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)
NBQPHANHNTWDML-UJKBSQBPSA-N
InChi (Click to copy)
InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/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](COC(CC(O)=O)=O)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
39
Rings
4
Aromatic Rings
3
Rotatable Bonds
8
Van der Waals Molecular Volume
447.07
Topological Polar Surface Area
255.95
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
15
logP
2.10
Molar Refractivity
128.26
Admin
Created at
-
Updated at
3rd Jan 2022