Marvin  10300916062D          

 10  9  0  0  0  0            999 V2000
    8.8859  -10.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033  -10.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3148  -10.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0322  -10.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7437  -10.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4610  -10.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1726  -10.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8899  -10.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6091  -11.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4668  -11.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  2  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <ID>
CHEBI:53533

> <NAME>
(E,E)-2-methyl-6-oxohepta-2,4-dienol

> <DEFINITION>
The 7-hydroxy derivative of (3E)-6-methylhepta-3,5-dien-2-one.

> <STAR>
3

> <IUPAC_NAME>
(3E,5E)-7-hydroxy-6-methylhepta-3,5-dien-2-one

> <FORMULA>
C8H12O2

> <MASS>
140.17970

> <MONOISOTOPIC_MASS>
140.08373

> <CHARGE>
0

> <SMILES>
CC(=O)\C=C\C=C(/C)CO

> <INCHI>
InChI=1S/C8H12O2/c1-7(6-9)4-3-5-8(2)10/h3-5,9H,6H2,1-2H3/b5-3+,7-4+

> <INCHIKEY>
CZHVRQOHHDVSOA-HJIKTHEYSA-N

$$$$