5312947
  CDK     0425242200

 21 20  0  0  0  0  0  0  0  0999 V2000
    5.9365   -1.0312    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.5095   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7950    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2230   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6518   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3663    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0806   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7950    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  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 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:230599

> <NAME>
12-bromo-octadecanoic acid

> <STAR>
2

> <IUPAC_NAME>
12-bromooctadecanoic acid

> <FORMULA>
C18H35BrO2

> <MASS>
363.380

> <MONOISOTOPIC_MASS>
362.18204

> <CHARGE>
0

> <SMILES>
BrC(CCCCCCCCCCC(O)=O)CCCCCC

> <INCHI>
InChI=1S/C18H35BrO2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17H,2-16H2,1H3,(H,20,21)

> <INCHIKEY>
OOXDKNSCVLIEIN-UHFFFAOYSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01090013

$$$$