ChEBI
  Marvin  09080510592D          

 13 12  0  0  0  0            999 V2000
    5.9437   -3.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266   -4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -5.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5612   -3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489   -3.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9096   -4.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096   -3.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925   -3.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219   -2.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175   -5.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -4.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1938   -5.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  4  3  2  0  0  0  0
 11  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <ID>
CHEBI:15749

> <NAME>
3-carboxy-cis,cis-muconic acid

> <DEFINITION>
The 3-carboxy derivative of cis,cis-muconic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11767; CHEBI:1468; CHEBI:12801; CHEBI:11766; CHEBI:19976

> <SYNONYM>
cis,cis-Butadiene-1,2,4-tricarboxylate; cis,cis-butadiene-1,2,4-tricarboxylate; beta-Carboxy-cis,cis-muconate; beta-carboxy-cis,cis-muconate; 3-Carboxy-cis,cis-muconate; 3-carboxy-cis,cis-muconate

> <IUPAC_NAME>
(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid

> <FORMULA>
C7H6O6

> <MASS>
186.11894

> <MONOISOTOPIC_MASS>
186.01644

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b2-1-,4-3+

> <INCHIKEY>
KJOVGYUGXHIVAY-BXTBVDPRSA-N

> <CAS_REGISTRY_NUMBER>
1116-26-3

> <KEGG_COMPOUND_ACCESSION>
C01163

> <KNAPSACK_ACCESSION>
C00007499

$$$$