(2S,4R,5S)-2,4,5,6-tetrahydroxy-3-oxohexanoate
  CDK    2/12/10,15:26

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.1434   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  2 12  2  0  0  0  0 
  3  8  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  9  1  6  0  0  0 
  5  2  1  0  0  0  0 
  3  5  1  0  0  0  0 
  5 10  1  1  0  0  0 
  4  6  1  0  0  0  0 
  6 11  1  6  0  0  0 
  6  7  1  0  0  0  0 
  7 13  1  0  0  0  0 
M  CHG  1   1  -1
M  END
> <ID>
CHEBI:57655

> <NAME>
3-dehydro-L-gulonate

> <DEFINITION>
The conjugate base of 3-dehydro-L-gulonic acid; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
3-dehydro-L-gulonate anion; 3-dehydro-L-gulonate; (2S,4R,5S)-2,4,5,6-tetrahydroxy-3-oxohexanoate

> <IUPAC_NAME>
L-xylo-hex-3-ulosonate

> <FORMULA>
C6H9O7

> <MASS>
193.13150

> <MONOISOTOPIC_MASS>
193.03483

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/p-1/t2-,3+,5-/m0/s1

> <INCHIKEY>
WTAHRPBPWHCMHW-LWKDLAHASA-M

$$$$