Ketcher 09231514362D 1   1.00000     0.00000     0

 13 12  0     0  0            999 V2000
   11.1493  -13.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1492  -14.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0152  -13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8810  -13.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0150  -15.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7469  -13.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6126  -13.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4786  -13.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4786  -12.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3447  -13.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7472  -12.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8797  -14.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7472  -15.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  8 10  1  0     0  0
  6 11  2  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
  1  2  1  0     0  0
M  END
> <ID>
CHEBI:37157

> <NAME>
3-oxodecanoic acid

> <DEFINITION>
An oxo fatty acid that is the 3-oxo derivative of decanoic acid.

> <STAR>
3

> <SYNONYM>
beta-oxodecanoic acid; beta-ketodecanoic acid; beta-ketocapric acid; 3-oxocapric acid; 3-ketodecanoic acid

> <IUPAC_NAME>
3-oxodecanoic acid

> <FORMULA>
C10H18O3

> <MASS>
186.249

> <MONOISOTOPIC_MASS>
186.12559

> <CHARGE>
0

> <SMILES>
C(CCC(CC(=O)O)=O)CCCC

> <INCHI>
InChI=1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)

> <INCHIKEY>
YXTHWTPUTHTODU-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1769971

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01060028

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