CDK     1028232203

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.7831    0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -1.2329    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
    3.7511   -1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -1.7850    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
    1.5464   -1.5300    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
    0.9333   -2.0821    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 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 
  2  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  6  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 11 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
M  END
> <ID>
CHEBI:200941

> <NAME>
Furanone A

> <STAR>
2

> <IUPAC_NAME>
(E)-3-(4-oxo-2-propyluran-3-yl)prop-2-enoic acid

> <FORMULA>
C10H12O4

> <MASS>
196.202

> <MONOISOTOPIC_MASS>
196.07356

> <CHARGE>
0

> <SMILES>
O=C1C(=C(CCC)OC1)/C=C/C(=O)O

> <INCHI>
InChI=1S/C10H12O4/c1-2-3-9-7(4-5-10(12)13)8(11)6-14-9/h4-5H,2-3,6H2,1H3,(H,12,13)/b5-4+

> <INCHIKEY>
WSFWBZJRQNTKQQ-SNAWJCMRSA-N

$$$$