Structure Database (LMSD)
Common Name
Okanin 4'-O-(2''-O-caffeoyl-6''-O-p-coumaroylglucoside)
Systematic Name
3,4,2',3',4'-Pentahydroxychalcone 4'-O-(2''-O-caffeoyl-6''-O-p-coumaroylglucoside)
Synonyms
3D model of Okanin 4'-O-(2''-O-caffeoyl-6''-O-p-coumaroylglucoside)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
VZXQHTJVWMHMSB-STAAEYCOSA-N
InChi (Click to copy)
InChI=1S/C39H34O16/c40-23-8-1-20(2-9-23)6-15-32(46)52-19-31-36(50)37(51)38(55-33(47)16-7-22-5-13-27(43)29(45)18-22)39(54-31)53-30-14-10-24(34(48)35(30)49)25(41)11-3-21-4-12-26(42)28(44)17-21/h1-18,31,36-40,42-45,48-51H,19H2/b11-3+,15-6+,16-7+/t31-,36-,37+,38-,39-/m1/s1
SMILES (Click to copy)
C(OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(/C=C/C2C=CC(O)=C(O)C=2)=O)[C@H](OC2C=CC(C(=O)/C=C/C3C=C(O)C(O)=CC=3)=C(O)C=2O)O1)(/C=C/C1C=CC(O)=CC=1)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
5
Aromatic Rings
4
Rotatable Bonds
14
Van der Waals Molecular Volume
670.98
Topological Polar Surface Area
272.27
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
16
logP
4.95
Molar Refractivity
194.05
Admin
Created at
-
Updated at
14th Oct 2021