5282637
  CDK     0910211425

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.5094   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.0313    0.0000 O   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
    4.5080    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
    3.0790    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
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    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
    7.3659    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
    8.0804   -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
  1 14  1  0  0  0  0 
  2 14  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  6  1  0  0  0  0 
  3  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6 10  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
M  END
> <ID>
CHEBI:179759

> <NAME>
8-methyl-undecanoic acid

> <STAR>
2

> <IUPAC_NAME>
8-methylundecanoic acid

> <FORMULA>
C12H24O2

> <MASS>
200.322

> <MONOISOTOPIC_MASS>
200.17763

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H24O2/c1-3-8-11(2)9-6-4-5-7-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)

> <INCHIKEY>
AJMIXSSSARSTCI-UHFFFAOYSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01020058

$$$$