ChEBI


 14 13  0  0  0  0  0  0  0  0  1 V2000
    7.0191   -4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708   -5.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708   -5.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191   -4.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3191   -4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226   -4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708   -3.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708   -3.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9674   -5.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3191   -4.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226   -4.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708   -5.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9881   -5.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6191   -4.7509    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  2  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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
M  END
> <ID>
CHEBI:16321

> <NAME>
4-carboxy-2-hydroxyhexa-2,4-dienedioic acid

> <DEFINITION>
A tricarboxylic acid that is buta-1,3-diene-1,2,4-tricarboxylic acid substituted by a hydroxy group at position 4.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1792; CHEBI:11967; CHEBI:20324

> <IUPAC_NAME>
4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid

> <FORMULA>
C7H6O7

> <MASS>
202.11834

> <MONOISOTOPIC_MASS>
202.01135

> <CHARGE>
0

> <SMILES>
OC(=O)\C=C(\C=C(/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/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2-,4-1-

> <INCHIKEY>
QWLUKZXOQAQUFQ-QEFWFIIXSA-N

> <PUBMED_CITATION>
32586023

$$$$