5312907
  CDK     0910211424

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0 
  2 20  1  0  0  0  0 
  3 20  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 16 20  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:179229

> <NAME>
15-oxo-octadecanoic acid

> <STAR>
2

> <IUPAC_NAME>
15-oxooctadecanoic acid

> <FORMULA>
C18H34O3

> <MASS>
298.467

> <MONOISOTOPIC_MASS>
298.25079

> <CHARGE>
0

> <SMILES>
O=C(CCCCCCCCCCCCCC(O)=O)CCC

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

> <INCHIKEY>
ZNCSJRIRJLKPNR-UHFFFAOYSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01060116

$$$$