Structure database (LMSD)

  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]
LIPIDBANK IDDFA8159
PubChem Compound ID (CID)5280411
CHEBI ID15560
InChIKeyPMTMAFAPLCGXGK-JMTMCXQRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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
SMILESCC/C=C\C[C@@H]1[C@H](CCCCCCCC(O)=O)C=CC1=O
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    
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