5362996
  CDK     1203211124

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.5080   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0495    0.0000 O   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
    6.6515    0.3630    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
    7.3659   -0.0495    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
    3.7935    0.3630    0.0000 C   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
    2.3645    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  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 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
M  END
> <ID>
CHEBI:186886

> <NAME>
4-oxo-2E-Octenal

> <STAR>
2

> <IUPAC_NAME>
(E)-4-oxooct-2-enal

> <FORMULA>
C8H12O2

> <MASS>
140.182

> <MONOISOTOPIC_MASS>
140.08373

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C8H12O2/c1-2-3-5-8(10)6-4-7-9/h4,6-7H,2-3,5H2,1H3/b6-4+

> <INCHIKEY>
KKCMFNUPOSVKRS-GQCTYLIASA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA06000129

$$$$