Structure database (LMSD)

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LM IDLMFA01031246
Common Name-
Systematic Name7Z-Octadecene-9-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]
AbbrevFA 18:3
PubChem CID14309405
InChIKeyBWSIKEZDJMZITO-QXMHVHEDSA-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/h11-12H,2-8,13-17H2,1H3,(H,19,20)/b12-11-
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SMILES
C(CCCCC/C=C\C#CCCCCCCCC)(=O)O
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StatusActive
ReferencesNovel Acetylenic Acids from the Root Bark of Paramacrolobium caeruleum: Inhibitors of 3-Hydroxy-3-methyl-glutaryl Coenzyme A Reductase
J. Nat. Prod. 1989
DOI: 10.1021/np50061a020
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