Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA02000183
Common Name	2-HoTrE
Systematic Name	2-hydroxy-9Z,12Z,15Z-octadecatrienoic acid
Synonyms	α-Hydroxy-α-linolenic acid; α-Hydroxylinolenic acid
Exact Mass	294.2195 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C18H30O3
Category	Fatty Acyls [FA]
Main Class	Octadecanoids [FA02]
Sub Class	Other Octadecanoids [FA0200]
Alternative Classes	Unsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
LIPIDAT ID	4835
PubChem CID	5312775
PlantFA ID	10409
InChIKey	JQXGCBKGIBTCHY-PDBXOOCHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	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	C(C(O)CCCCCC/C=C\C/C=C\C/C=C\CC)(=O)O
MS Spectra	View MoNA MS spectra
Status	Active
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