Structure Database (LMSD)
Common Name
Roughanic acid
Systematic Name
7Z,10Z,13Z-hexadecatrienoic acid
Synonyms
- C16:3n-3,6,9
- 7,10,13-hexadecatrienoic acid
3D model of Roughanic acid
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
Biological Context
7(Z),10(Z),13(Z)-Hexadecatrienoic acid is an ω-3 polyunsaturated fatty acid (PUFA) that has been found in S. olusatrum leaves.1 It is a precursor in the biosynthesis of jasmonic acid in A. thaliana leaves.2
This information has been provided by Cayman Chemical
References
1. Snoeren, T.A.L., Van Poecke, R.M.P., and Dicke, M. Multidisciplinary approach to unravelling the relative contribution of different oxylipins in indirect defense of Arabidopsis thaliana. J. Chem. Ecol. 35(9), 1021-1031 (2009).
Reactions
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References
String Representations
InChiKey (Click to copy)
KBGYPXOSNDMZRV-PDBXOOCHSA-N
InChi (Click to copy)
InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10H,2,5,8,11-15H2,1H3,(H,17,18)/b4-3-,7-6-,10-9-
SMILES (Click to copy)
C(CCCCC/C=C\C/C=C\C/C=C\CC)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
18
Rings
0
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
292.38
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
4.88
Molar Refractivity
77.67
Admin
Created at
-
Updated at
21st Nov 2023