(3R,4S)-3,4-dihydroxy-5-oxo-6-(phosphonatooxy)hexanoate
  CDK    2/12/10,15:27

 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3 11  1  6  0  0  0 
  4  1  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4 12  2  0  0  0  0 
  3  5  1  0  0  0  0 
  5 13  1  6  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 14  2  0  0  0  0 
  7  8  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10  9  1  0  0  0  0 
 10 15  2  0  0  0  0 
 10 16  1  0  0  0  0 
M  CHG  1   8  -1
M  CHG  1   9  -1
M  CHG  1  16  -1
M  END
> <ID>
CHEBI:57949

> <NAME>
6-phosphonato-5-dehydro-2-deoxy-D-gluconate(3-)

> <DEFINITION>
Trianion of 6-phospho-5-dehydro-2-deoxy-D-gluconic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
6-phosphonato-5-dehydro-2-deoxy-D-gluconate trianion; 6-phosphonato-5-dehydro-2-deoxy-D-gluconate; 6-phospho-5-dehydro-2-deoxy-D-gluconate; (3R,4S)-3,4-dihydroxy-5-oxo-6-(phosphonatooxy)hexanoate

> <IUPAC_NAME>
2-deoxy-6-O-phosphonato-D-threo-hex-5-ulosonate

> <FORMULA>
C6H8O9P

> <MASS>
255.09610

> <MONOISOTOPIC_MASS>
254.99059

> <CHARGE>
-3

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

> <INCHI>
InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3/t3-,6+/m1/s1

> <INCHIKEY>
OLUPOJQIFXQXIT-CVYQJGLWSA-K

$$$$