CDK     1030232203

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.2121    0.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -0.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732   -1.2330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0928   -1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -2.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150   -1.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079   -2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  3  5  2  0  0  0  0 
  6  3  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4  8  1  6  0  0  0 
  5  9  1  0  0  0  0 
  6 10  1  1  0  0  0 
  7 11  2  0  0  0  0 
  7 12  1  0  0  0  0 
  9 13  2  0  0  0  0 
  9 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
 16 19  1  0  0  0  0 
  6  8  1  0  0  0  0 
 10 12  1  0  0  0  0 
M  END
> <ID>
CHEBI:227533

> <NAME>
(5E)-2-methyl-5-[(1'R*,5'R*)-2-methylidene-7-oxobicyclo[3.2.1]oct-6-ylidene]-4-oxopentanoic acid

> <STAR>
2

> <IUPAC_NAME>
(5E)-2-methyl-5-[(1R,5R)-2-methylidene-7-oxo-6-bicyclo[3.2.1]octanylidene]-4-oxopentanoic acid

> <FORMULA>
C15H18O4

> <MASS>
262.305

> <MONOISOTOPIC_MASS>
262.12051

> <CHARGE>
0

> <SMILES>
O=C1/C(=C/C(=O)CC(C(=O)O)C)/[C@@H]2CCC([C@H]1C2)=C

> <INCHI>
InChI=1S/C15H18O4/c1-8-3-4-10-6-12(8)14(17)13(10)7-11(16)5-9(2)15(18)19/h7,9-10,12H,1,3-6H2,2H3,(H,18,19)/b13-7+/t9?,10-,12-/m1/s1

> <INCHIKEY>
OFNHMEXSPYYSRR-MJACVCCFSA-N

$$$$