Structure database (LMSD)

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LM IDLMFA02000251
Common Name9-OxoODE
Systematic Name9-oxo-10,12-octadecadienoic acid
Synonyms-
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
PubChem CID5283011
CHEBI ID72843
PlantFA ID10491
CAYMAN ID10685
InChIKeyLUZSWWYKKLTDHU-SIGMCMEVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+
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SMILES
C(=C/C=C/CCCCC)\C(=O)CCCCCCCC(=O)O
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
335.77Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.06Molar
Refractivity
87.38