Marvin  11300712422D          

 13 12  0  0  1  0            999 V2000
   -2.1434   -0.1768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4732    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  1  0  0  0
  3  4  1  0  0  0  0
  4  9  1  1  0  0  0
  5  2  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6 12  2  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  CHG  3   1  -1   7  -1  10  -1
M  END
> <ID>
CHEBI:30896

> <NAME>
L-threo-isocitrate(3-)

> <DEFINITION>
An isocitrate(3−) that is the conjugate base of L-threo-isocitric acid.

> <STAR>
3

> <IUPAC_NAME>
(1S,2R)-1-hydroxypropane-1,2,3-tricarboxylate

> <FORMULA>
C6H5O7

> <MASS>
189.09970

> <MONOISOTOPIC_MASS>
189.00517

> <CHARGE>
-3

> <SMILES>
O[C@@H]([C@@H](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/t2-,4+/m1/s1

> <INCHIKEY>
ODBLHEXUDAPZAU-FONMRSAGSA-K

$$$$