Structure database (LMSD)

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LM IDLMFA01030560
Common NameXimenynic acid
Systematic Name11E-octadecen-9-ynoic acid
SynonymsAcetylenic acids; 11-Octadecen-9-ynoic acid, (E)-; Santalbic acid; trans-11-
Octadecen-9-ynoic acid; Ximeninic acid; Agonandoic acid
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]
LIPIDAT ID5793
PubChem CID5312688
PlantFA ID10087
InChIKeyVENIIVIRETXKSV-BQYQJAHWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,
11-17H2,1H3,(H,19,20)/b8-7+
SMILESC(CCCCCCCC#C/C=C/CCCCCC)(=O)O
StatusActive
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