CDK     1030232201

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.5441   -1.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797   -0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135   -1.2094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1395    0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0104   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -0.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0930    1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388   -0.9986    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
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.8250    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  4  1  0  0  0  0 
  4  7  1  1  0  0  0 
  8  5  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  6 11  1  1  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  7  1  1  0  0  0 
M  END
> <ID>
CHEBI:211145

> <NAME>
Xylariterpenoid E

> <STAR>
2

> <IUPAC_NAME>
3-[(1S,5S,6S)-2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl]propanoic acid

> <FORMULA>
C12H16O3

> <MASS>
208.257

> <MONOISOTOPIC_MASS>
208.10994

> <CHARGE>
0

> <SMILES>
O=C1C=C([C@H]2[C@@]([C@@H]1C2)(CCC(=O)O)C)C

> <INCHI>
InChI=1S/C12H16O3/c1-7-5-10(13)9-6-8(7)12(9,2)4-3-11(14)15/h5,8-9H,3-4,6H2,1-2H3,(H,14,15)/t8-,9+,12-/m0/s1

> <INCHIKEY>
ONBITTFKDNJNTM-SBMIAAHKSA-N

$$$$