ChEBI
  Marvin  10251015482D          

 13 12  0  0  0  0            999 V2000
    4.9720   -3.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857   -3.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994   -3.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994   -2.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -3.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -3.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -4.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857   -4.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720   -4.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994   -4.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -4.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8267   -3.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  4  3  1  0  0  0  0
 11  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  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:16717

> <NAME>
(Z)-but-2-ene-1,2,3-tricarboxylic acid

> <DEFINITION>
A tricarboxylic acid comprising (Z)-but-2-ene having the three carboxy groups at the 1-, 2- and 3-positions.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11084; CHEBI:456; CHEBI:18819

> <SYNONYM>
cis-2-Methylaconitate; cis-2-Butene-1,2,3-tricarboxylic acid; alpha-Methylaconitate; alpha-Methyl-cis-aconitate; (Z)-But-2-ene-1,2,3-tricarboxylate; (Z)-but-2-ene-1,2,3-tricarboxylate

> <IUPAC_NAME>
(2Z)-but-2-ene-1,2,3-tricarboxylic acid

> <FORMULA>
C7H8O6

> <MASS>
188.13480

> <MONOISOTOPIC_MASS>
188.03209

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3-

> <INCHIKEY>
NUZLRKBHOBPTQV-ARJAWSKDSA-N

> <CAS_REGISTRY_NUMBER>
6061-93-4

> <CHEMIDPLUS>
6061-93-4

> <KEGG_COMPOUND_ACCESSION>
C04225

$$$$