Marvin  08241013392D          

 13 12  0  0  1  0            999 V2000
   14.1657   -8.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0097   -8.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8534   -8.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7153   -8.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5590   -8.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -8.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561   -8.0622    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.1657   -6.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0097  -10.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8534   -6.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5590   -6.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3775  -10.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3218   -8.7440    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  2  0  0  0  0
  2  9  1  6  0  0  0
  3 10  1  6  0  0  0
  5 11  2  0  0  0  0
 12  6  2  0  0  0  0
 13  1  1  0  0  0  0
M  CHG  2   7  -1  13  -1
M  END
> <ID>
CHEBI:42819

> <NAME>
5-dehydro-4-deoxy-D-glucarate(2-)

> <DEFINITION>
A dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucarate.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:35454; CHEBI:42815; CHEBI:43704

> <SYNONYM>
5-KDG; 5-dehydro-4-deoxy-D-glucarate; 5-Dehydro-4-deoxy-D-glucarate; 3-deoxy-(L)-threo-2-hexulosarate; 2,3-DIHYDROXY-5-OXO-HEXANEDIOATE

> <IUPAC_NAME>
3-deoxy-L-threo-hex-2-ulosarate

> <FORMULA>
C6H6O7

> <MASS>
190.10760

> <MONOISOTOPIC_MASS>
190.01245

> <CHARGE>
-2

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

> <INCHI>
InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1

> <INCHIKEY>
QUURPCHWPQNNGL-ZAFYKAAXSA-L

> <DRUGBANK_ACCESSION>
DB03237

> <KEGG_COMPOUND_ACCESSION>
C00679

> <METACYC_ACCESSION>
5-KETO-4-DEOXY-D-GLUCARATE

$$$$