5-(methylsulfanyl)-1-(phosphonatooxy)pentane-2,3-dione
  CDK    2/12/10,15:28

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.5625    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    0.9125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099    1.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -0.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4388    0.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533   -0.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8677    0.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533    0.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668    1.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  5  1  0  0  0  0 
  5  9  1  0  0  0  0 
  5  6  2  0  0  0  0 
  7  8  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 11  2  0  0  0  0 
 13 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
M  CHG  1  12  -1
M  CHG  1  14  -1
M  END
> <ID>
CHEBI:58828

> <NAME>
5-(methylsulfanyl)-2,3-dioxopentyl phosphate(2-)

> <DEFINITION>
Dianion of 5-(methylsulfanyl)-2,3-dioxopentyl phosphate.

> <STAR>
3

> <SYNONYM>
5-methylsulfanyl-2,3-dioxopentyl phosphate; 5-(methylsulfanyl)-1-(phosphonatooxy)pentane-2,3-dione

> <IUPAC_NAME>
5-(methylsulfanyl)-2,3-dioxopentyl phosphate

> <FORMULA>
C6H9O6PS

> <MASS>
240.17100

> <MONOISOTOPIC_MASS>
239.98684

> <CHARGE>
-2

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

> <INCHI>
InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)/p-2

> <INCHIKEY>
HKEAOVFNWRDVAJ-UHFFFAOYSA-L

> <BEILSTEIN_REGISTRY_NUMBER>
11409870

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