(4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-(phosphonatooxy)heptanoate
  CDK    2/12/10,15:28

 18 17  0  0  0  0  0  0  0  0999 V2000
   -3.5724   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0 
 15 17  2  0  0  0  0 
 11  2  2  0  0  0  0 
  3  2  1  0  0  0  0 
  4  3  1  0  0  0  0 
  4 12  1  1  0  0  0 
  5  4  1  0  0  0  0 
  5 13  1  1  0  0  0 
  5  6  1  0  0  0  0 
  6 14  1  6  0  0  0 
  6  7  1  0  0  0  0 
 17  8  1  0  0  0  0 
  8  7  1  0  0  0  0 
  2  9  1  0  0  0  0 
 16  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  CHG  1   1  -1
M  CHG  1  10  -1
M  CHG  1  18  -1
M  END
> <ID>
CHEBI:58394

> <NAME>
7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate

> <DEFINITION>
An organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate(1-); 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate anion; 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate; 3-deoxy-D-erythro-hept-2-ulosonate 7-phosphate; 3-deoxy-D-arabino-2-heptulosonate 7-phosphate

> <IUPAC_NAME>
3-deoxy-7-O-phosphono-D-arabino-hept-2-ulosonate

> <FORMULA>
C7H10O10P

> <MASS>
285.12210

> <MONOISOTOPIC_MASS>
285.00116

> <CHARGE>
-3

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

> <INCHI>
InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1

> <INCHIKEY>
PJWIPEXIFFQAQZ-PUFIMZNGSA-K

> <REAXYS_REGISTRY_NUMBER>
9149659

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