Structure Database (LMSD)
Common Name
2-HOTrE
Systematic Name
2-hydroxy-9Z,12Z,15Z-octadecatrienoic acid
Synonyms
- alpha-Hydroxy-alpha-linolenic acid
- alpha-Hydroxylinolenic acid
3D model of 2-HOTrE
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)
JQXGCBKGIBTCHY-PDBXOOCHSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h3-4,6-7,9-10,17,19H,2,5,8,11-16H2,1H3,(H,20,21)/b4-3-,7-6-,10-9-
SMILES (Click to copy)
C(C(O)CCCCCC/C=C\C/C=C\C/C=C\CC)(=O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Salvia nilotica
(#268918)
Magnoliopsida
(#3398)
Unsaturated C18 alpha-hydroxy acids in Salvia nilotica,
Lipids, 1975
Lipids, 1975
DOI:
10.1007/BF02532764
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
0
Aromatic Rings
0
Rotatable Bonds
13
Van der Waals Molecular Volume
335.77
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
4.92
Molar Refractivity
88.80
Admin
Created at
-
Updated at
1st Jun 2023