Marvin  02040816302D          

 14 13  0  0  1  0            999 V2000
    1.0717   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  6  0  0  0
  1  2  1  0  0  0  0
  9  2  2  0  0  0  0
  3  1  1  0  0  0  0
  3 10  1  6  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
 13  7  2  0  0  0  0
  8  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
M  CHG  3   6  -1   8  -1  12  -1
M  END
> <ID>
CHEBI:15404

> <NAME>
(-)-homoisocitrate(3-)

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10767; CHEBI:18469

> <SYNONYM>
(2R,3S)-homoisocitrate; (1R,2S)-1-Hydroxybutane-1,2,4-tricarboxylate; (-)-1-Hydroxy-1,2,4-butanetricarboxylate

> <IUPAC_NAME>
(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylate

> <FORMULA>
C7H7O7

> <MASS>
203.12628

> <MONOISOTOPIC_MASS>
203.02082

> <CHARGE>
-3

> <SMILES>
O[C@H]([C@H](CCC([O-])=O)C([O-])=O)C([O-])=O

> <INCHI>
InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/t3-,5+/m0/s1

> <INCHIKEY>
OEJZZCGRGVFWHK-WVZVXSGGSA-K

> <KEGG_COMPOUND_ACCESSION>
C05662

$$$$