Structure database (LMSD)
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  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA02010001
Common Name12-oxo-PDA
Systematic Name(1S,2S)-3-oxo-2-(2'Z-pentenyl)cyclopent-4-eneoctanoic acid
Synonyms(9S,13S)-12-oxo-phytodienoic acid
Exact Mass
292.2038 (neutral)    Calculate m/z:
FormulaC18H28O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub Class12-oxophytodienoic acid metabolites [FA0201]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Carbocyclic fatty acids[FA0114]
LIPIDBANK IDDFA8159
PubChem CID5280411
KEGG IDC01226
CHEBI ID15560
CAYMAN ID88520
InChIKeyPMTMAFAPLCGXGK-JMTMCXQRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1
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SMILES
C(CCCCCCC(=O)O)[C@H]1C=CC(=O)[C@H]1C/C=C\CC
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume		323.41Topological Polar
Surface Area		54.37Hydrogen
Bond Donors		1Hydrogen
Bond Acceptors		3
 logP4.53Molar
Refractivity		85.13