15725756
  CDK     0910211425

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.6515    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.0495    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  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 
  6  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
M  END
> <ID>
CHEBI:180321

> <NAME>
3-Methyl-2E-heptenoic acid

> <STAR>
2

> <IUPAC_NAME>
(E)-3-methylhept-2-enoic acid

> <FORMULA>
C8H14O2

> <MASS>
142.198

> <MONOISOTOPIC_MASS>
142.09938

> <CHARGE>
0

> <SMILES>
OC(=O)\C=C(\CCCC)/C

> <INCHI>
InChI=1S/C8H14O2/c1-3-4-5-7(2)6-8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/b7-6+

> <INCHIKEY>
BBLRVFUTKVICCR-VOTSOKGWSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01020392

$$$$