ChEBI


 13 12  0  0  0  0  0  0  0  0  1 V2000
    7.1359   -5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359   -5.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8496   -4.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221   -4.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8496   -6.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5634   -5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221   -3.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -5.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5634   -5.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8496   -7.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2772   -4.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2772   -6.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5565   -6.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
> <ID>
CHEBI:18046

> <NAME>
4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde

> <DEFINITION>
A carboxy-2-hydroxymuconate semialdehyde having the carboxy group at the 4-position and the aldehyde functijon at the 6-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1793; CHEBI:11968; CHEBI:20325; CHEBI:11966

> <SYNONYM>
4-Carboxy-2-hydroxymuconate semialdehyde; 4-Carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde; 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde; 2-hydroxy-4-carboxymuconate semialdehyde

> <IUPAC_NAME>
(2E,4E)-2-hydroxy-4-(2-oxoethylidene)pent-2-enedioic acid

> <FORMULA>
C7H6O6

> <MASS>
186.11894

> <MONOISOTOPIC_MASS>
186.01644

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/b4-1+,5-3+

> <INCHIKEY>
YOMOLPRSDGXHCY-CLLRDSTBSA-N

> <CAS_REGISTRY_NUMBER>
28345-81-5

> <KEGG_COMPOUND_ACCESSION>
C04484

$$$$