ChEBI
  Marvin  09090513102D          

 15 14  0  0  0  0            999 V2000
    3.7875   -3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -3.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340   -3.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6623   -3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3906   -3.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0997   -3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -2.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -3.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8088   -3.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0997   -2.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532   -2.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -4.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6623   -2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3768   -2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
  8  1  2  0  0  0  0
  3  2  2  0  0  0  0
 13  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
 14  5  1  0  0  0  0
  7  6  1  0  0  0  0
 11  7  1  0  0  0  0
 10  7  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <ID>
CHEBI:17142

> <NAME>
5-formyl-2-hydroxyhepta-2,4-dienedioic acid

> <STAR>
3

> <SECONDARY_ID>
CHEBI:12114; CHEBI:27029; CHEBI:11586; CHEBI:1129

> <SYNONYM>
5-Carboxymethyl-2-hydroxymuconic semialdehyde; 5-Carboxymethyl-2-hydroxymuconate semialdehyde; 2-Hydroxy-5-carboxymethylmuconate semialdehyde

> <IUPAC_NAME>
5-formyl-2-hydroxyhepta-2,4-dienedioic acid

> <FORMULA>
C8H8O6

> <MASS>
200.14552

> <MONOISOTOPIC_MASS>
200.03209

> <CHARGE>
0

> <SMILES>
[H]C(=O)C(\CC(O)=O)=C/C=C(\O)C(O)=O

> <INCHI>
InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/b5-1-,6-2-

> <INCHIKEY>
NLXIEJRQAIHYPN-IOBHVTPZSA-N

> <CAS_REGISTRY_NUMBER>
2461-62-3

> <KEGG_COMPOUND_ACCESSION>
C04642

$$$$