85548
  CDK     0429211258

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9383   -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
    6.6515    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
    7.3659    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
    8.0804    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
    8.7949    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
    9.5094    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
   10.2239    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
   10.9383    0.2063    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
   12.3674    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
   13.0818    0.6188    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 16  2  0  0  0  0 
  2 21  1  0  0  0  0 
  3 21  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 19  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:172110

> <NAME>
5-Oxooctadecanoic acid

> <STAR>
2

> <IUPAC_NAME>
5-oxooctadecanoic acid

> <FORMULA>
C18H34O3

> <MASS>
298.467

> <MONOISOTOPIC_MASS>
298.25079

> <CHARGE>
0

> <SMILES>
O=C(CCCCCCCCCCCCC)CCCC(O)=O

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

> <INCHIKEY>
UIROXHXJKJUFSV-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
16694-31-8

> <CHEMIDPLUS>
16694-31-8

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01060062

$$$$