Structure Database (LMSD)
Common Name
Quercetin 3-(2''-p-hydroxybenzoyl-4''-p-coumarylrhamnoside)
Systematic Name
Synonyms
3D model of Quercetin 3-(2''-p-hydroxybenzoyl-4''-p-coumarylrhamnoside)
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)
VJZCKTQRIDJDHL-CQWNOICSSA-N
InChi (Click to copy)
InChI=1S/C37H30O15/c1-17-32(50-28(44)13-4-18-2-8-21(38)9-3-18)31(46)35(51-36(47)19-5-10-22(39)11-6-19)37(48-17)52-34-30(45)29-26(43)15-23(40)16-27(29)49-33(34)20-7-12-24(41)25(42)14-20/h2-17,31-32,35,37-43,46H,1H3/b13-4+/t17-,31+,32-,35+,37-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](OC(C4C=CC(O)=CC=4)=O)[C@H](O)[C@@H](OC(/C=C/C4C=CC(O)=CC=4)=O)[C@H](C)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
6
Aromatic Rings
5
Rotatable Bonds
10
Van der Waals Molecular Volume
606.97
Topological Polar Surface Area
244.95
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
15
logP
6.36
Molar Refractivity
182.55
Admin
Created at
-
Updated at
3rd Jan 2022