(1Z)-1-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-2-olate
  CDK    2/12/10,15:28

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.0276   -3.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7420   -4.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565   -3.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709   -4.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854   -3.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5999   -4.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3143   -3.7048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565   -2.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709   -4.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0312   -4.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  4  9  2  0  0  0  0 
  7 10  1  0  0  0  0 
M  CHG  1   8  -1
M  END
> <ID>
CHEBI:58795

> <NAME>
1-hydroxy-5-(methylthio)-3-oxopent-1-en-2-olate

> <DEFINITION>
Conjugate base of 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one arising from deprotonation of the 2-hydroxy group.

> <STAR>
3

> <IUPAC_NAME>
1-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-2-olate

> <FORMULA>
C6H9O3S

> <MASS>
161.19900

> <MONOISOTOPIC_MASS>
161.02779

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/p-1/b6-4-

> <INCHIKEY>
CILXJJLQPTUUSS-XQRVVYSFSA-M

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