CDK    9/10/12,15:49

  9  9  0  0  0  0  0  0  0  0999 V2000
   -0.3167   -1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958   -0.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -2.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -2.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501   -0.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  1  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  8  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  9  2  0  0  0  0 
M  END
> <ID>
CHEBI:67890

> <NAME>
sotolone

> <DEFINITION>
A natural product found  particularly in Rubus idaeus and Saccharum officinarum. 

> <STAR>
2

> <SYNONYM>
Caramel furanone; 4,5-Dimethyl-3-hydroxy-2,5-dihydrofuran-2-one

> <FORMULA>
C6H8O3

> <MASS>
128.12590

> <MONOISOTOPIC_MASS>
128.04734

> <CHARGE>
0

> <SMILES>
CC1OC(=O)C(O)=C1C

> <INCHI>
InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3

> <INCHIKEY>
UNYNVICDCJHOPO-UHFFFAOYSA-N

> <PUBMED_CITATION>
21381697

$$$$