ChEBI


 12 11  0  0  0  0  0  0  0  0  1 V2000
    9.0721  -19.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721  -17.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747  -19.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3644  -19.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2669  -19.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695  -19.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2669  -17.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695  -17.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3644  -17.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142  -20.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5431  -21.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7455  -19.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  1  6  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  4  0  0  0
M  END
> <ID>
CHEBI:22211

> <NAME>
aconitic acid

> <DEFINITION>
A tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3.

> <STAR>
3

> <SYNONYM>
equisetic acid; citridic acid; achilleic acid; 3-carboxy-2-pentenedioic acid; 1-propene-1,2,3-tricarboxylic acid

> <IUPAC_NAME>
prop-1-ene-1,2,3-tricarboxylic acid

> <FORMULA>
C6H6O6

> <MASS>
174.10824

> <MONOISOTOPIC_MASS>
174.01644

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHIKEY>
GTZCVFVGUGFEME-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1725828

> <CAS_REGISTRY_NUMBER>
499-12-7

> <GMELIN_REGISTRY_NUMBER>
185280

> <REAXYS_REGISTRY_NUMBER>
1725828

> <CHEMIDPLUS>
499-12-7

> <WIKIPEDIA_ACCESSION>
Aconitic_acid

> <PUBMED_CITATION>
24702026; 24710945; 25011271

$$$$