Marvin  10120914032D          

 16 15  0  0  0  0            999 V2000
   -2.5006    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  8  2  0  0  0  0
 11  3  1  0  0  0  0
  3  7  2  0  0  0  0
  3  4  1  0  0  0  0
  2  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9 10  1  4  0  0  0
 11 12  1  4  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <ID>
CHEBI:28251

> <NAME>
3-carboxymethylmuconic acid

> <DEFINITION>
Muconic acid (stereochemistry of C=C bonds unspecified) substituted at the 3-position by a carboxymethyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1469; CHEBI:19977

> <SYNONYM>
3-Carboxymethylmuconate

> <IUPAC_NAME>
3-(carboxymethyl)hexa-2,4-dienedioic acid

> <FORMULA>
C8H8O6

> <MASS>
200.14550

> <MONOISOTOPIC_MASS>
200.03209

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C8H8O6/c9-6(10)2-1-5(3-7(11)12)4-8(13)14/h1-3H,4H2,(H,9,10)(H,11,12)(H,13,14)

> <INCHIKEY>
YISIGATXJQLDCC-UHFFFAOYSA-N

> <KEGG_COMPOUND_ACCESSION>
C05592

$$$$