CDK     1030232200

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.8579    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    3.5723    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    1.2375    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
    1.4290   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2869   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    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
    0.7144    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   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 
  2  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  2  0  0  0  0 
  4  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
 10  5  1  0  0  0  0 
  7 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 10 13  1  1  0  0  0 
 12 14  2  0  0  0  0 
 12 15  1  0  0  0  0 
  7  9  1  0  0  0  0 
M  END
> <ID>
CHEBI:207426

> <NAME>
(+)-Penicilliode C

> <STAR>
2

> <IUPAC_NAME>
2,3,5-trimethyl-6-[(2R)-3-oxobutan-2-yl]pyran-4-one

> <FORMULA>
C12H16O3

> <MASS>
208.257

> <MONOISOTOPIC_MASS>
208.10994

> <CHARGE>
0

> <SMILES>
O=C1C(=C(OC(=C1C)C)[C@H](C(=O)C)C)C

> <INCHI>
InChI=1S/C12H16O3/c1-6(9(4)13)12-8(3)11(14)7(2)10(5)15-12/h6H,1-5H3/t6-/m0/s1

> <INCHIKEY>
ILSZIMHQQLEQOP-LURJTMIESA-N

$$$$