Structure Database (LMSD)
Common Name
Quercetin 3-(2'''-galloylglucosyl)-(1->2)-alpha-L-arabinofuranoside
Systematic Name
Synonyms
- Pachyrrhizin (Euphorbia)
3D model of Quercetin 3-(2'''-galloylglucosyl)-(1->2)-alpha-L-arabinofuranoside
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)
JPICQHQVPWZCIW-JSXRSANFSA-N
InChi (Click to copy)
InChI=1S/C33H32O20/c34-8-19-23(43)26(46)30(51-31(47)11-4-16(40)22(42)17(41)5-11)33(49-19)53-29-24(44)20(9-35)50-32(29)52-28-25(45)21-15(39)6-12(36)7-18(21)48-27(28)10-1-2-13(37)14(38)3-10/h1-7,19-20,23-24,26,29-30,32-44,46H,8-9H2/t19-,20+,23-,24+,26+,29-,30-,32+,33+/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](OC(=O)C4C=C(O)C(O)=C(O)C=4)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](CO)O2)C(=O)C2C(O)=CC(O)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
6
Aromatic Rings
4
Rotatable Bonds
10
Van der Waals Molecular Volume
605.82
Topological Polar Surface Area
340.33
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
20
logP
2.95
Molar Refractivity
175.93
Admin
Created at
-
Updated at
23rd Dec 2021