Structure Database (LMSD)
Common Name
Quercetin 3-(4''-acetylrhamnoside)-7-rhamnoside
Systematic Name
Synonyms
3D model of Quercetin 3-(4''-acetylrhamnoside)-7-rhamnoside
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)
HXCHGMPJLNBHOE-FYZJUYPRSA-N
InChi (Click to copy)
InChI=1S/C29H32O16/c1-9-19(34)21(36)23(38)28(40-9)43-13-7-16(33)18-17(8-13)44-26(12-4-5-14(31)15(32)6-12)27(20(18)35)45-29-24(39)22(37)25(10(2)41-29)42-11(3)30/h4-10,19,21-25,28-29,31-34,36-39H,1-3H3/t9-,10-,19-,21+,22-,23+,24+,25-,28-,29-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](C)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
5
Aromatic Rings
3
Rotatable Bonds
7
Van der Waals Molecular Volume
532.64
Topological Polar Surface Area
259.41
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
16
logP
3.32
Molar Refractivity
153.66
Admin
Created at
-
Updated at
3rd Jan 2022