Structure Database (LMSD)
Common Name
Quercetin 3-glucosyl-(1->2)-[rhamnosyl-(1->6)-galactoside]
Systematic Name
Synonyms
- Peruvianoside III
3D model of Quercetin 3-glucosyl-(1->2)-[rhamnosyl-(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)
MNMUPTOJETVJCW-CPGUHFRISA-N
InChi (Click to copy)
InChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(49-9)48-8-17-21(41)25(45)30(54-32-27(47)24(44)20(40)16(7-34)51-32)33(52-17)53-29-22(42)18-14(38)5-11(35)6-15(18)50-28(29)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/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](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)C(=O)C2C(O)=CC(O)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
6
Aromatic Rings
3
Rotatable Bonds
9
Van der Waals Molecular Volume
636.07
Topological Polar Surface Area
354.79
Hydrogen Bond Donors
13
Hydrogen Bond Acceptors
21
logP
1.90
Molar Refractivity
181.60
Admin
Created at
-
Updated at
4th Jan 2022