5312327
  CDK     0910211425

 11 10  0  0  0  0  0  0  0  0999 V2000
    7.3659    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.6188    0.0000 O   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
    4.5080    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
    3.0790    0.6188    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
    5.2224   -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
    6.6515    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
  1 10  1  0  0  0  0 
  2 10  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 
M  END
> <ID>
CHEBI:179891

> <NAME>
3-methyl-octanoic acid

> <STAR>
2

> <IUPAC_NAME>
3-methyloctanoic acid

> <FORMULA>
C9H18O2

> <MASS>
158.241

> <MONOISOTOPIC_MASS>
158.13068

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C9H18O2/c1-3-4-5-6-8(2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

> <INCHIKEY>
YKSWLQPMYFCNBG-UHFFFAOYSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01020243

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