Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01031148
Common Name(E)-octadec-13-en-11-ynoic acid
Systematic NameOctadeca-13E-en-11-ynoic acid
Synonyms-
Exact Mass
278.2246 (neutral)    Calculate m/z:
FormulaC18H30O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
Alternative ClassesOctadecanoids[FA02]
AbbrevFA 18:3
PubChem CID10934781
InChIKeyWHEVOQUCZMDNBG-AATRIKPKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,9-17H2,1H3,(H,19,20)/b6-5+
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SMILES
OC(=O)CCCCCCCCCC#C/C=C/CCCC
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StatusActive
ReferencesBiosynthesis and function of polyacetylenes and allied natural products. Robert E. Minto and Brenda J. Blacklock. Progress in Lipid Research. Volume 47, Dec 2007, pp. 233-306.
https://www.sciencedirect.com/science/article/pii/S0163782708000155?via%3Dihub
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
326.98Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.33Molar
Refractivity
85.63