Structure Database (LMSD)
Common Name
Quercetin 3-glucosyl-(1->4)-xylosyl-(1->4)-rhamnoside
Systematic Name
Synonyms
3D model of Quercetin 3-glucosyl-(1->4)-xylosyl-(1->4)-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)
FKELMIKQOPFRAX-CUTXNXLYSA-N
InChi (Click to copy)
InChI=1S/C32H38O20/c1-9-27(51-30-24(43)20(39)17(8-46-30)50-32-25(44)22(41)19(38)16(7-33)49-32)23(42)26(45)31(47-9)52-29-21(40)18-14(37)5-11(34)6-15(18)48-28(29)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-20,22-27,30-39,41-45H,7-8H2,1H3/t9-,16+,17+,19+,20-,22-,23-,24+,25+,26+,27-,30-,31-,32-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)CO4)[C@H](C)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
6
Aromatic Rings
3
Rotatable Bonds
8
Van der Waals Molecular Volume
609.98
Topological Polar Surface Area
334.56
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
20
logP
2.26
Molar Refractivity
175.08
Admin
Created at
-
Updated at
1st Oct 2021