Marvin  02190713362D          

 17 16  0  0  1  0            999 V2000
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3  8  1  6  0  0  0
  3  4  1  0  0  0  0
  4  9  1  6  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
 13 16  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  3  12  -1  14  -1  17  -1
M  END
> <ID>
CHEBI:20750

> <NAME>
6-phospho-2-dehydro-D-gluconate(3-)

> <STAR>
3

> <SYNONYM>
6-phospho-2-dehydro-D-gluconate; 6-O-phosphonato-D-fructosonate

> <IUPAC_NAME>
6-O-phosphonato-D-arabino-hex-2-ulosonate

> <FORMULA>
C6H8O10P

> <MASS>
271.09548

> <MONOISOTOPIC_MASS>
270.98715

> <CHARGE>
-3

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

> <INCHI>
InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+/m1/s1

> <INCHIKEY>
ZKUSPPOKDDRMIU-JJYYJPOSSA-K

> <BEILSTEIN_REGISTRY_NUMBER>
6609981

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