Structure Database (LMSD)
Common Name
Quercetin 3-[6''-(3-hydroxy-3-methylglutaryl)galactoside]
Systematic Name
Synonyms
3D model of Quercetin 3-[6''-(3-hydroxy-3-methylglutaryl)galactoside]
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)
FMMBDZGNMFRGMV-HINBARQISA-N
InChi (Click to copy)
InChI=1S/C27H28O16/c1-27(39,7-17(32)33)8-18(34)40-9-16-20(35)22(37)23(38)26(42-16)43-25-21(36)19-14(31)5-11(28)6-15(19)41-24(25)10-2-3-12(29)13(30)4-10/h2-6,16,20,22-23,26,28-31,35,37-39H,7-9H2,1H3,(H,32,33)/t16-,20+,22+,23-,26+,27?/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(C)(O)CC(=O)O)=O)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
4
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
507.76
Topological Polar Surface Area
276.18
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
16
logP
2.53
Molar Refractivity
144.01
Admin
Created at
-
Updated at
23rd Dec 2021