Structure Database (LMSD)
Common Name
Quercetin 3-(6''-malonylneohesperidoside)
Systematic Name
Synonyms
- Quercetin 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl)-beta-glucoside
3D model of Quercetin 3-(6''-malonylneohesperidoside)
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)
NTHFGJOIFSTXSI-VOGLLJHSSA-N
InChi (Click to copy)
InChI=1S/C30H32O19/c1-9-20(38)23(41)25(43)29(45-9)49-28-24(42)21(39)16(8-44-18(37)7-17(35)36)47-30(28)48-27-22(40)19-14(34)5-11(31)6-15(19)46-26(27)10-2-3-12(32)13(33)4-10/h2-6,9,16,20-21,23-25,28-34,38-39,41-43H,7-8H2,1H3,(H,35,36)/t9-,16+,20-,21+,23+,24-,25+,28+,29-,30-/m0/s1
SMILES (Click to copy)
C12C=C(O)C=C(O)C=1C(=O)C(O[C@H]1[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O1)=C(C1C=CC(O)=C(O)C=1)O2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
5
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
573.67
Topological Polar Surface Area
316.94
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
19
logP
2.39
Molar Refractivity
162.04
Admin
Created at
-
Updated at
23rd Dec 2021