Marvin  05270716322D          

 16 15  0  0  0  0            999 V2000
    2.1434    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -1.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  1  2  1  0  0  0  0
  3 10  1  0  0  0  0
  3  1  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <ID>
CHEBI:19143

> <NAME>
12-oxo-cis-dodec-9-enoic acid

> <DEFINITION>
A C12, ω-oxo fatty acid with a double bond at position 9; found in soybean, a metabolite of both linolenic and linoleic acids.

> <STAR>
3

> <SYNONYM>
12-oxo-9Z-dodecenoic acid

> <IUPAC_NAME>
(9Z)-12-oxododec-9-enoic acid

> <FORMULA>
C12H20O3

> <MASS>
212.28540

> <MONOISOTOPIC_MASS>
212.14124

> <CHARGE>
0

> <SMILES>
[H]C(=O)C\C=C/CCCCCCCC(O)=O

> <INCHI>
InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7,11H,1-4,6,8-10H2,(H,14,15)/b7-5-

> <INCHIKEY>
KIHXTOVLSZRTHJ-ALCCZGGFSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2964596

> <KEGG_COMPOUND_ACCESSION>
C16311

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01060167

> <PUBMED_CITATION>
16668490

$$$$