15 14  0  0  0  0  0  0  0  0999 V2000
   18.2700  -20.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4824  -21.2800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.6949  -20.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9073  -21.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1197  -20.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3322  -21.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5446  -20.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7570  -21.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9695  -20.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1819  -21.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3944  -20.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6068  -21.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8192  -20.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3944  -19.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6068  -22.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 11 14  2  0     0  0
 12 15  2  0     0  0
M  END
> <ID>
CHEBI:80977

> <NAME>
2-Oxo-10-methylthiodecanoic acid

> <STAR>
2

> <SYNONYM>
10-Methylthio-2-decanoic acid

> <FORMULA>
C11H20O3S

> <MASS>
232.34000

> <MONOISOTOPIC_MASS>
232.11332

> <CHARGE>
0

> <SMILES>
CSCCCCCCCCC(=O)C(O)=O

> <INCHI>
InChI=1S/C11H20O3S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h2-9H2,1H3,(H,13,14)

> <INCHIKEY>
IEZWLIJBCDCGEU-UHFFFAOYSA-N

> <KEGG_COMPOUND_ACCESSION>
C17232

> <KNAPSACK_ACCESSION>
C00007651

$$$$