4248419
  CDK     0910211425

 15 14  0  0  0  0  0  0  0  0999 V2000
   10.2239   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2063    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
    5.9370   -0.2063    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   -0.2063    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
    7.3659   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.2063    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
    9.5094    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0 
  2 14  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  7  1  0  0  0  0 
  3 10  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7 12  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 11  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 
M  END
> <ID>
CHEBI:180107

> <NAME>
4-methyl lauric acid

> <STAR>
2

> <IUPAC_NAME>
4-methyldodecanoic acid

> <FORMULA>
C13H26O2

> <MASS>
214.349

> <MONOISOTOPIC_MASS>
214.19328

> <CHARGE>
0

> <SMILES>
OC(=O)CCC(CCCCCCCC)C

> <INCHI>
InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-12(2)10-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)

> <INCHIKEY>
STDXFMGAJMQOFF-UHFFFAOYSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01020063

$$$$