Structure Database (LMSD)
Common Name
Quercetin 3-glucosyl-(1->6)-galactoside
Systematic Name
Synonyms
3D model of Quercetin 3-glucosyl-(1->6)-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)
FDRQPMVGJOQVTL-JGVBUXILSA-N
InChi (Click to copy)
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18+,20+,21+,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](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
5
Aromatic Rings
3
Rotatable Bonds
7
Van der Waals Molecular Volume
509.47
Topological Polar Surface Area
293.80
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
17
logP
1.62
Molar Refractivity
147.82
Admin
Created at
-
Updated at
23rd Dec 2021