(4R,5R)-4,5,6-trihydroxy-3-oxohexanoate
  CDK    2/12/10,15:27

 12 11  0  0  0  0  0  0  0  0999 V2000
    5.5882   -4.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999   -4.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882   -3.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999   -2.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882   -2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650   -4.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650   -3.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8449   -2.7540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650   -2.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8449   -1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999   -5.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0 
  2  1  1  0  0  0  0 
 12  1  2  0  0  0  0 
  3  2  1  0  0  0  0 
  8  3  2  0  0  0  0 
  4  3  1  0  0  0  0 
  4  9  1  1  0  0  0 
  5  4  1  0  0  0  0 
  5 10  1  6  0  0  0 
  6  5  1  0  0  0  0 
 11  6  1  0  0  0  0 
M  CHG  1   7  -1
M  END
> <ID>
CHEBI:57839

> <NAME>
3-dehydro-2-deoxy-D-gluconate

> <DEFINITION>
The conjugate base of 3-dehydro-2-deoxy-D-gluconic acid; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
3-dehydro-2-deoxy-D-gluconate(1-); 3-dehydro-2-deoxy-D-gluconate cation; 3-dehydro-2-deoxy-D-gluconate

> <IUPAC_NAME>
2-deoxy-D-erythro-hex-3-ulosonate

> <FORMULA>
C6H9O6

> <MASS>
177.13210

> <MONOISOTOPIC_MASS>
177.03991

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/p-1/t4-,6+/m1/s1

> <INCHIKEY>
CNLFCQPCBQQMHK-XINAWCOVSA-M

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