Marvin  01310821392D          

 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  5  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  5  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  5  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  2  0  0  0  0
 11  9  1  0  0  0  0
  9 10  1  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  CHG  3   4  -1   7  -1  10  -1
M  END
> <ID>
CHEBI:16087

> <NAME>
isocitrate(3-)

> <DEFINITION>
Propan-1-ol with a hydrogen at each of the 3 carbon positions substituted with a carboxylate group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:14465; CHEBI:24884

> <SYNONYM>
1-hydroxytricarballylate

> <IUPAC_NAME>
3-carboxylato-2,3-dideoxypentarate; 1-hydroxypropane-1,2,3-tricarboxylate

> <FORMULA>
C6H5O7

> <MASS>
189.09970

> <MONOISOTOPIC_MASS>
189.00517

> <CHARGE>
-3

> <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)/p-3

> <INCHIKEY>
ODBLHEXUDAPZAU-UHFFFAOYSA-K

> <BEILSTEIN_REGISTRY_NUMBER>
3971277

> <GMELIN_REGISTRY_NUMBER>
329802

> <REAXYS_REGISTRY_NUMBER>
3971277

> <KEGG_COMPOUND_ACCESSION>
C00311

> <METACYC_ACCESSION>
Isocitrate

$$$$