Structure Database (LMSD)
Common Name
Okanin 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)
Systematic Name
3,4,2',3',4'-Pentahydroxy-4-methoxychalcone 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)
Synonyms
3D model of Okanin 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
CXLJITRXRSNEQL-LJGLFGHZSA-N
InChi (Click to copy)
InChI=1S/C33H32O15/c1-16(34)45-15-26-30(42)31(43)32(48-27(39)12-6-18-4-9-21(36)22(37)13-18)33(47-26)46-25-11-7-19(28(40)29(25)41)20(35)8-3-17-5-10-24(44-2)23(38)14-17/h3-14,26,30-33,36-38,40-43H,15H2,1-2H3/b8-3+,12-6+/t26-,30-,31+,32-,33-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](OC(/C=C/C3C=CC(O)=C(O)C=3)=O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O2)C=CC(C(=O)/C=C/C2C=C(O)C(OC)=CC=2)=C(O)C=1O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
48
Rings
4
Aromatic Rings
3
Rotatable Bonds
13
Van der Waals Molecular Volume
592.21
Topological Polar Surface Area
241.04
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
15
logP
3.85
Molar Refractivity
167.47
Admin
Created at
-
Updated at
14th Oct 2021