5280966
  CDK     0813212310

 16 15  0  0  0  0  0  0  0  0999 V2000
    3.5571    0.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -1.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -1.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056    0.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523   -0.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379   -1.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    2.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446    0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143    0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379   -0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0 
  2 15  1  0  0  0  0 
  3 15  1  0  0  0  0 
  4 14  2  0  0  0  0 
  5 16  1  0  0  0  0 
  6 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  7 10  1  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 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
M  END
> <ID>
CHEBI:177691

> <NAME>
(4Z)-3-(Dihydroxymethylene)-7-methyl-2,6-dioxo-4-octenoic acid

> <STAR>
2

> <IUPAC_NAME>
(Z)-3-(dihydroxymethylidene)-7-methyl-2,6-dioxooct-4-enoic acid

> <FORMULA>
C10H12O6

> <MASS>
228.200

> <MONOISOTOPIC_MASS>
228.06339

> <CHARGE>
0

> <SMILES>
O=C(C(C)C)/C=C\C(C(=O)C(O)=O)=C(O)O

> <INCHI>
InChI=1S/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,13-14H,1-2H3,(H,15,16)/b4-3-

> <INCHIKEY>
XRKYEQQCLNZTAW-ARJAWSKDSA-N

> <KEGG_COMPOUND_ACCESSION>
C06581

$$$$