CDK     1030232201

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.9253    0.7301    0.0000 O   0  0  0  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
   -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  2  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
   -2.1262   -0.6038    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
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618    0.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -1.2713    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -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 
  4  2  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 
  4  8  1  0  0  0  0 
  4  9  1  6  0  0  0 
  5 10  1  0  0  0  0 
  6 11  2  0  0  0  0 
  6 12  1  0  0  0  0 
  8 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5  7  1  0  0  0  0 
M  END
> <ID>
CHEBI:210716

> <NAME>
Asperfuranone B

> <STAR>
2

> <IUPAC_NAME>
(5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2,5-dimethyl-4-oxouran-3-carboxylic acid

> <FORMULA>
C13H16O4

> <MASS>
236.267

> <MONOISOTOPIC_MASS>
236.10486

> <CHARGE>
0

> <SMILES>
O=C1C(=C(C)O[C@@]1(/C=C/C=C/CC)C)C(=O)O

> <INCHI>
InChI=1S/C13H16O4/c1-4-5-6-7-8-13(3)11(14)10(12(15)16)9(2)17-13/h5-8H,4H2,1-3H3,(H,15,16)/b6-5+,8-7+/t13-/m1/s1

> <INCHIKEY>
ZKFHZUMENBQGNN-YGIFUYDNSA-N

$$$$