Ketcher 03011716102D 1   1.00000     0.00000     0

 21 20  0     0  0            999 V2000
    6.6891   -7.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889   -6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549   -6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4211   -6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2872   -6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1532   -6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0194   -6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8856   -6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7516   -6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6177   -6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4838   -6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500   -6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2160   -6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0821   -6.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2160   -5.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2872   -5.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551   -8.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4212   -7.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2874   -8.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1534   -7.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0168   -8.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 11 12  1  0     0  0
  1  2  2  0     0  0
 12 13  1  0     0  0
  6  7  1  0     0  0
 13 14  1  0     0  0
  3  4  2  0     0  0
 13 15  2  0     0  0
  7  8  1  0     0  0
  5 16  2  0     0  0
  1 17  1  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
M  END
> <ID>
CHEBI:72842

> <NAME>
9-oxo-ODE

> <DEFINITION>
An oxooctadecadienoic acid that consists of (10E,12Z)-octadecadienoic acid with the oxo substituent located at position 9.

> <STAR>
3

> <SYNONYM>
9-oxoODE; 9-oxo-10E,12Z-octadecadienoic acid; 9-KODE; 9-keto-10E,12Z-octadecadienoic acid; (10E,12Z)9-oxoODE; (10E,12Z)9-oxo-ODE; (10E,12Z)-9-Oxooctadeca-10,12-dienoic acid

> <IUPAC_NAME>
(10E,12Z)-9-oxooctadeca-10,12-dienoic acid

> <FORMULA>
C18H30O3

> <MASS>
294.430

> <MONOISOTOPIC_MASS>
294.21949

> <CHARGE>
0

> <SMILES>
C(=C\C=C\C(CCCCCCCC(O)=O)=O)\CCCCC

> <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+

> <INCHIKEY>
LUZSWWYKKLTDHU-ZJHFMPGASA-N

> <REAXYS_REGISTRY_NUMBER>
4318269

> <KEGG_COMPOUND_ACCESSION>
C14766

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA02000274

$$$$