Structure Database (LMSD)
Common Name
Quercetin 3-glucoside-7-rutinoside
Systematic Name
Synonyms
3D model of Quercetin 3-glucoside-7-rutinoside
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)
VRSNQCLFKXCKDR-YQJBXTIASA-N
InChi (Click to copy)
InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)27(46)32(53-17)50-11-5-14(37)18-15(6-11)51-29(10-2-3-12(35)13(36)4-10)30(22(18)41)54-33-28(47)24(43)20(39)16(7-34)52-33/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[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)=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
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
1.55
Molar Refractivity
181.69
Admin
Created at
-
Updated at
13th Sep 2021