CDK     1029232200

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.2288   -2.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7537   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -0.8618    0.0000 O   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
   -0.9253    0.7301    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
    1.4290   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 O   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
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  3  1  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  5  6  1  0  0  0  0 
M  END
> <ID>
CHEBI:201818

> <NAME>
Grifolaone A

> <STAR>
2

> <IUPAC_NAME>
methyl 2-[(2S)-2-hydroxy-3,4-dimethyl-5-oxouran-2-yl]acetate

> <FORMULA>
C9H12O5

> <MASS>
200.190

> <MONOISOTOPIC_MASS>
200.06847

> <CHARGE>
0

> <SMILES>
O=C1O[C@@](O)(CC(=O)OC)C(=C1C)C

> <INCHI>
InChI=1S/C9H12O5/c1-5-6(2)9(12,14-8(5)11)4-7(10)13-3/h12H,4H2,1-3H3/t9-/m0/s1

> <INCHIKEY>
TXDSFGRWSIVPDN-VIFPVBQESA-N

$$$$