Ketcher 01251913232D 1   1.00000     0.00000     0

 10  9  0     0  0            999 V2000
   14.3722  -29.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3722  -30.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2322  -29.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2254  -31.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2254  -32.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2130  -28.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1112  -29.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0981  -30.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3587  -32.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3586  -33.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
M  END
> <ID>
CHEBI:18301

> <NAME>
(2Z,4E)-4-hydroxymuconic semialdehyde

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10452; CHEBI:12011; CHEBI:23261

> <SYNONYM>
cis,cis-4-hydroxymuconic semialdehyde; (2Z,4E)-4-hydroxy-6-oxohexa-2,4-dienoic acid

> <FORMULA>
C6H6O4

> <MASS>
142.110

> <MONOISOTOPIC_MASS>
142.02661

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/b2-1-,5-3+

> <INCHIKEY>
NJOJKLHNRGFVOS-REDYYMJGSA-N

> <KEGG_COMPOUND_ACCESSION>
C06603

$$$$