ChEBI
  Marvin  07211012102D          

 14 13  0  0  0  0            999 V2000
    4.7532   -3.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664   -3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630   -3.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762   -3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268   -3.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -4.2916    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4664   -4.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -4.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630   -4.7062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5894   -3.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -3.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5894   -2.2515    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4664   -2.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
 14  2  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  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
 10  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
M  CHG  3   7  -1  10  -1  13  -1
M  END
> <ID>
CHEBI:36457

> <NAME>
homocitrate(3-)

> <DEFINITION>
Tricarboxylate anion of homocitric acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11593; CHEBI:24608

> <SYNONYM>
Homocitrate; homocitrate; 3-hydroxy-3-carboxyadipate; 2-Hydroxybutane-1,2,4-tricarboxylate

> <IUPAC_NAME>
2-hydroxybutane-1,2,4-tricarboxylate

> <FORMULA>
C7H7O7

> <MASS>
203.12630

> <MONOISOTOPIC_MASS>
203.02082

> <CHARGE>
-3

> <SMILES>
OC(CCC([O-])=O)(CC([O-])=O)C([O-])=O

> <INCHI>
InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3

> <INCHIKEY>
XKJVEVRQMLKSMO-UHFFFAOYSA-K

> <KEGG_COMPOUND_ACCESSION>
C01251

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