Structure database (LMSD)

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LM IDLMFA02000272
Common Name12-oxo-9-octadecynoic acid
Systematic Name12-oxo-9-octadecynoic acid
Synonyms9-Octadecynoic acid, 12-oxo-; Stearolic acid, 12-oxo-; 12-Oxo-9-octadecynoic
acid
Exact Mass
294.2195 (neutral)    Calculate m/z:
FormulaC18H30O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106]
AbbrevFA 18:3;O
LIPIDAT ID6015
PubChem CID349300
InChIKeyOWWCANRSILCUCQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h2-8,10-11,13-16H2,1H3,(H,20,21)
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SMILES
C(CCCCCCCC#CCC(=O)CCCCCC)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
335.77Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP4.73Molar
Refractivity
86.11