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	LMFA01031078
Common Name	5Z,9Z,12Z-Eicosatrienoic acid
Systematic Name	5Z,9Z,12Z-Eicosatrienoic acid
Synonyms	5,9,12-Eicosatrienoic acid, (5Z,9Z,12Z)-; Z,Z,Z-5,9,12-Eicosatrienoic acid; 5, 9,12-Icosatrienoic acid; 5c,9c,12c-Eicosatrienoic acid
Exact Mass	306.2559 (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	C20H34O2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Unsaturated fatty acids [FA0103]
PubChem CID	131839764
PlantFA ID	10351
InChIKey	LRYXBPZAMYRWHM-UCVSHGSNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h8-9 ,11-12,15-16H,2-7,10,13-14,17-19H2,1H3,(H,21,22)/b9-8-,12-11-,16-15-
SMILES	C(CCC/C=C\CC/C=C\C/C=C\CCCCCCC)(=O)O
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 22 Rings 0 Aromatic Rings 0 Rotatable Bonds 15   van der Waals Molecular Volume 361.58 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 6.44 Molar Refractivity 96.13