Structure Database (LMSD)
Common Name
Quercetin 3-glucoside-7-sophoroside
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Quercetin 3-glucoside-7-sophoroside
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)
LPNSZTWFQKDECJ-JKOXIANPSA-N
InChi (Click to copy)
InChI=1S/C33H40O22/c34-6-15-19(40)23(44)26(47)31(51-15)54-29-22(43)18-13(39)4-10(5-14(18)50-28(29)9-1-2-11(37)12(38)3-9)49-33-30(25(46)21(42)17(8-36)53-33)55-32-27(48)24(45)20(41)16(7-35)52-32/h1-5,15-17,19-21,23-27,30-42,44-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,30-,31+,32+,33-/m1/s1
SMILES (Click to copy)
C1(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)O2)=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)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
6
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
644.86
Topological Polar Surface Area
375.02
Hydrogen Bond Donors
14
Hydrogen Bond Acceptors
22
logP
0.81
Molar Refractivity
183.60
Admin
Created at
-
Updated at
10th Dec 2021