5312329
  CDK     0910211425

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.0804    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.6188    0.0000 O   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
    3.7935    0.6188    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    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    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
    5.9370    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
    6.6515    0.6188    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 12  1  0  0  0  0 
  2 12  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
M  END
> <ID>
CHEBI:179563

> <NAME>
7-methyl-nonanoic acid

> <STAR>
2

> <IUPAC_NAME>
7-methylnonanoic acid

> <FORMULA>
C10H20O2

> <MASS>
172.268

> <MONOISOTOPIC_MASS>
172.14633

> <CHARGE>
0

> <SMILES>
OC(=O)CCCCCC(CC)C

> <INCHI>
InChI=1S/C10H20O2/c1-3-9(2)7-5-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)

> <INCHIKEY>
TUIJQPRMECGEKA-UHFFFAOYSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01020246

$$$$