Marvin  03081316482D          

 15 14  0  0  0  0            999 V2000
   -3.4179    1.5321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7034    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    1.9446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8468    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613    1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    2.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  3 15  1  6  0  0  0
M  END
> <ID>
CHEBI:72713

> <NAME>
(-)-threo-isodihomocitric acid

> <DEFINITION>
A tricarboxylic acid that is pimelic acid carrying an additional carboxy substituent at position 3 as well as a hydroxy substituent at position 2 (the 2R,3S-diastereomer).

> <STAR>
3

> <SYNONYM>
(2R,3S)-isodihomocitric acid; (2R,3S)-iso(homo)2citric acid; (-)-threo-iso(homo)2citric acid; (-)-threo-1-hydroxy-1,2,5-pentanetricarboxylic acid

> <IUPAC_NAME>
(1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid

> <FORMULA>
C8H12O7

> <MASS>
220.17670

> <MONOISOTOPIC_MASS>
220.05830

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)/t4-,6+/m0/s1

> <INCHIKEY>
KVEBLTAWTCBJNF-UJURSFKZSA-N

> <REAXYS_REGISTRY_NUMBER>
11180771

> <KEGG_COMPOUND_ACCESSION>
C16597

> <METACYC_ACCESSION>
CPD-285

> <PUBMED_CITATION>
9665716

$$$$