Marvin  05250612122D          

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5 12  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12  1  1  0  0  0  0
  2  1  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <ID>
CHEBI:30887

> <NAME>
isocitric acid

> <DEFINITION>
A tricarboxylic acid that is propan-1-ol with a hydrogen at each of the 3 carbon positions replaced by a carboxy group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:5998; CHEBI:24886

> <SYNONYM>
Isocitric acid; 1-Hydroxytricarballylic acid; 1-Hydroxypropane-1,2,3-tricarboxylic acid

> <IUPAC_NAME>
3-carboxy-2,3-dideoxypentaric acid; 1-hydroxypropane-1,2,3-tricarboxylic acid

> <FORMULA>
C6H8O7

> <MASS>
192.12352

> <MONOISOTOPIC_MASS>
192.02700

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)

> <INCHIKEY>
ODBLHEXUDAPZAU-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1727945

> <CAS_REGISTRY_NUMBER>
320-77-4

> <REAXYS_REGISTRY_NUMBER>
1727945

> <CHEMIDPLUS>
320-77-4

> <DRUGBANK_ACCESSION>
DB01727

> <ECMDB_ACCESSION>
ECMDB04088

> <KEGG_COMPOUND_ACCESSION>
C00311

> <KNAPSACK_ACCESSION>
C00001188

> <METACYC_ACCESSION>
Isocitrate

> <WIKIPEDIA_ACCESSION>
Isocitric_acid

> <YMDB_ACCESSION>
YMDB00026

> <PUBMED_CITATION>
17439666; 23989918; 24702026

$$$$