CDK     1029232202

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.7600   -1.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -1.4045    0.0000 O   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
    5.5926   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406   -0.0770    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
    6.4132   -0.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    0.7301    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
    2.1435    0.0000    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
    0.7145    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
    0.0000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    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  1  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  2  0  0  0  0 
  6  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 13 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
M  END
> <ID>
CHEBI:204112

> <NAME>
2,3-didehydrotelfairic anhydride [1′E,3′E)-2-(4-carboxyhexa-1,3-dienyl)-3 methylmaleic anhydride

> <STAR>
2

> <IUPAC_NAME>
(2E,4E)-2-ethyl-5-(4-methyl-2,5-dioxouran-3-yl)penta-2,4-dienoic acid

> <FORMULA>
C12H12O5

> <MASS>
236.223

> <MONOISOTOPIC_MASS>
236.06847

> <CHARGE>
0

> <SMILES>
O=C1OC(=O)C(=C1/C=C/C=C(/C(=O)O)\CC)C

> <INCHI>
InChI=1S/C12H12O5/c1-3-8(10(13)14)5-4-6-9-7(2)11(15)17-12(9)16/h4-6H,3H2,1-2H3,(H,13,14)/b6-4+,8-5+

> <INCHIKEY>
CEZITUXGGUVZCK-HLQBBKRNSA-N

$$$$