Structure Database (LMSD)
Common Name
Patuletin 3-(4''-acetylrhamnoside)-7-(3'''-acetylrhamnoside)
Systematic Name
Synonyms
3D model of Patuletin 3-(4''-acetylrhamnoside)-7-(3'''-acetylrhamnoside)
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)
ZVEIDTIRZJGYDY-MMPHDZEQSA-N
InChi (Click to copy)
InChI=1S/C32H36O18/c1-10-20(37)29(47-13(4)34)25(42)32(44-10)49-18-9-17-19(21(38)28(18)43-5)22(39)30(27(48-17)14-6-7-15(35)16(36)8-14)50-31-24(41)23(40)26(11(2)45-31)46-12(3)33/h6-11,20,23-26,29,31-32,35-38,40-42H,1-5H3/t10-,11-,20-,23-,24+,25+,26-,29+,31-,32-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](OC(C)=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)=C1OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
5
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
599.48
Topological Polar Surface Area
274.71
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
18
logP
3.90
Molar Refractivity
169.76
Admin
Created at
-
Updated at
21st Dec 2021