ChEBI
  Marvin  09120513422D          

 14 13  0  0  0  0            999 V2000
    4.7872   -4.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997   -4.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   -4.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436   -4.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872   -3.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747   -4.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436   -5.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6561   -4.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997   -5.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   -3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436   -2.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6561   -1.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436   -2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291   -1.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  4  3  1  0  0  0  0
 10  3  1  0  0  0  0
  8  4  1  0  0  0  0
  7  4  2  0  0  0  0
 11 10  2  0  0  0  0
 13 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <ID>
CHEBI:18003

> <NAME>
2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid

> <DEFINITION>
A carboxy-2-hydroxymuconate semialdehyde having the carboxy group at the 3-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11762; CHEBI:1465; CHEBI:19973

> <SYNONYM>
3-Carboxy-2-hydroxymuconate semialdehyde

> <IUPAC_NAME>
2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid

> <FORMULA>
C7H6O6

> <MASS>
186.11894

> <MONOISOTOPIC_MASS>
186.01644

> <CHARGE>
0

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

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

> <INCHIKEY>
QTJJMXJJLLAWNP-OMUGJNSGSA-N

> <KEGG_COMPOUND_ACCESSION>
C04480

$$$$