Structure Database (LMSD)
Common Name
Quercetin 3-glucosyl-(1->2)-glucuronide
Systematic Name
Synonyms
3D model of Quercetin 3-glucosyl-(1->2)-glucuronide
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)
FVVVGDCTTQXNDY-BSTZIVABSA-N
InChi (Click to copy)
InChI=1S/C27H28O18/c28-6-13-15(33)17(35)20(38)26(42-13)45-24-19(37)18(36)23(25(39)40)44-27(24)43-22-16(34)14-11(32)4-8(29)5-12(14)41-21(22)7-1-2-9(30)10(31)3-7/h1-5,13,15,17-20,23-24,26-33,35-38H,6H2,(H,39,40)/t13-,15-,17+,18+,19+,20-,23+,24-,26+,27-/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C(=O)C2C(O)=CC(O)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
5
Aromatic Rings
3
Rotatable Bonds
7
Van der Waals Molecular Volume
515.62
Topological Polar Surface Area
310.87
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
18
logP
1.43
Molar Refractivity
147.88
Admin
Created at
-
Updated at
25th Nov 2021