Ketcher 03081713192D 1   1.00000     0.00000     0

 21 20  0     0  0            999 V2000
    5.3982   -9.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3982  -10.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320   -9.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320  -11.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -9.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660  -10.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2643   -9.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1302   -9.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2642  -11.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1302  -10.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963   -9.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8621   -9.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9961  -11.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280   -9.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5938   -9.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4597   -9.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3253   -9.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1911   -9.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0569   -9.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1950   -8.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4599   -8.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 18 20  2  0     0  0
 16 21  2  0     0  0
M  END
> <ID>
CHEBI:50576

> <NAME>
3-oxooctadecanoic acid

> <DEFINITION>
A 3-oxo fatty acid derived from stearic acid.

> <STAR>
3

> <SYNONYM>
3-oxostearic acid; 3-ketostearic acid; 3-keto stearic acid

> <IUPAC_NAME>
3-oxooctadecanoic acid

> <FORMULA>
C18H34O3

> <MASS>
298.461

> <MONOISOTOPIC_MASS>
298.25079

> <CHARGE>
0

> <SMILES>
C(CCCCCCCC)CCCCCCC(CC(O)=O)=O

> <INCHI>
InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h2-16H2,1H3,(H,20,21)

> <INCHIKEY>
YQGGUZWHNVQJMF-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1791558

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA02000240

$$$$