Structure Database (LMSD)
Common Name
Chrysobalanic acid
Systematic Name
4-oxo-octa-deca-9Z,11E,13E,15Z-tetraenoic acid
Synonyms
3D model of Chrysobalanic acid
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)
ZYOSGENSARGRME-ZSCYQOFPSA-N
InChi (Click to copy)
InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h3-10H,2,11-16H2,1H3,(H,20,21)/b4-3-,6-5+,8-7+,10-9-
SMILES (Click to copy)
C(CCC(=O)CCCC/C=C\C=C\C=C\C=C/CC)(=O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Chrysobalanus icaco
(#22978)
Magnoliopsida
(#3398)
New tropical seed oils. Part I. conjugated trienoic and tetraenoic acids and their oxo derivatives in the seed oils of Chrysobalanus Icaco and Parinarium Laurinum,
Chem Phys Lipids, 1967
Chem Phys Lipids, 1967
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
0
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
330.49
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
4.62
Molar Refractivity
87.2
Admin
Created at
-
Updated at
14th May 2021