ChEBI
  Marvin  07081009402D          

 14 13  0  0  0  0            999 V2000
    6.7840   -3.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7777   -4.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -5.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789   -5.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5220   -5.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -5.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212   -4.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735   -7.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451   -5.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8037   -6.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695   -3.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695   -2.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551   -3.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  4  2  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
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <ID>
CHEBI:15668

> <NAME>
(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid

> <DEFINITION>
A 4-oxo derivative of but-1-ene-1,2,4-tricarboxylic acid with (E)-stereochemistry about the C=C bond.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:279; CHEBI:18629; CHEBI:10954

> <SYNONYM>
4-Oxalomesaconate; 4-Oxalmesaconic acid; (E)-4-Oxobut-1-ene-1,2,4-tricarboxylate; (E)-4-oxobut-1-ene-1,2,4-tricarboxylate

> <IUPAC_NAME>
(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid

> <FORMULA>
C7H6O7

> <MASS>
202.11830

> <MONOISOTOPIC_MASS>
202.01135

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/b3-2+

> <INCHIKEY>
ODTDYYZJDQGKQT-NSCUHMNNSA-N

> <CAS_REGISTRY_NUMBER>
85179-60-8

> <KEGG_COMPOUND_ACCESSION>
C04434

$$$$