ChEBI
  Marvin  11231015372D          

 13 12  0  0  0  0            999 V2000
   10.8440   -7.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1303   -6.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5578   -6.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8440   -7.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4128   -7.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753   -7.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1265   -8.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5615   -8.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6990   -6.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2942   -7.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9890   -6.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7029   -5.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9853   -7.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <ID>
CHEBI:17516

> <NAME>
but-1-ene-1,2,4-tricarboxylic acid

> <STAR>
3

> <SECONDARY_ID>
CHEBI:3226; CHEBI:22935; CHEBI:13920

> <SYNONYM>
Homo-cis-aconitate; cis-Homoaconitate; But-1-ene-1,2,4-tricarboxylate; (Z)-1,2,4-But-1-enetricarboxylic acid

> <IUPAC_NAME>
(1Z)-but-1-ene-1,2,4-tricarboxylic acid

> <FORMULA>
C7H8O6; C7H8O6

> <MASS>
188.13480

> <MONOISOTOPIC_MASS>
188.03209

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3-

> <INCHIKEY>
BJYPZFUWWJSAKC-ARJAWSKDSA-N

> <KEGG_COMPOUND_ACCESSION>
C04002

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