5312382
  CDK     1106201723

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.0930    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0 
  2 14  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 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
M  END
> <ID>
CHEBI:165459

> <NAME>
2E,4E-Dodecadienoic acid

> <STAR>
2

> <IUPAC_NAME>
(2E,4E)-dodeca-2,4-dienoic acid

> <FORMULA>
C12H20O2

> <MASS>
196.290

> <MONOISOTOPIC_MASS>
196.14633

> <CHARGE>
0

> <SMILES>
OC(=O)\C=C\C=C\CCCCCCC

> <INCHI>
InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-11H,2-7H2,1H3,(H,13,14)/b9-8+,11-10+

> <INCHIKEY>
HQSBWLQFLLMPKC-BNFZFUHLSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030230

> <PDBECHEM_ACCESSION>
MH9

$$$$