ChEBI


 12 11  0  0  0  0  0  0  0  0  1 V2000
   19.4413  -23.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4413  -22.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3438  -24.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7336  -25.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7336  -24.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6361  -26.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6361  -23.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5387  -24.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8310  -26.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6361  -22.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5387  -21.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7336  -21.5823    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  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <ID>
CHEBI:32806

> <NAME>
trans-aconitic acid

> <DEFINITION>
The trans-isomer of aconitic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10719; CHEBI:27070

> <SYNONYM>
trans-Aconitic acid; (E)-1-propene-1,2,3-tricarboxylic acid; (1E)-1-propene-1,2,3-tricarboxylic acid

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

> <FORMULA>
C6H6O6

> <MASS>
174.10824

> <MONOISOTOPIC_MASS>
174.01644

> <CHARGE>
0

> <SMILES>
OC(=O)C\C(=C/C(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)/b3-1+

> <INCHIKEY>
GTZCVFVGUGFEME-HNQUOIGGSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1725830

> <CAS_REGISTRY_NUMBER>
4023-65-8

> <GMELIN_REGISTRY_NUMBER>
1606182

> <REAXYS_REGISTRY_NUMBER>
1725830

> <CHEMIDPLUS>
4023-65-8

> <ECMDB_ACCESSION>
ECMDB00958

> <KEGG_COMPOUND_ACCESSION>
C02341

> <METACYC_ACCESSION>
CPD-225

> <PDBECHEM_ACCESSION>
TRA

> <YMDB_ACCESSION>
YMDB00340

> <PUBMED_CITATION>
16662564; 17747267; 21670527; 2597432; 3339476; 6625167

$$$$