-ISIS-  05031710462D

 23 22  0  0  0  0  0  0  0  0999 V2000
    7.0042   -7.5792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833   -8.0542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3667   -7.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -8.0542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5500   -8.9958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3667   -9.4708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1833   -8.9958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3667  -10.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -7.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042   -9.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -9.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -8.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042   -6.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8208   -6.1667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833   -6.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833   -5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8208   -5.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6375   -4.7500    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.1083   -5.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -3.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4542   -4.2792    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.1458   -6.7417    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  3  1  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
  7  2  1  0  0  0  0
  2  1  1  1  0  0  0
  6  8  1  1  0  0  0
  4  9  1  1  0  0  0
  7 10  1  6  0  0  0
  5 11  1  6  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  CHG  2  22  -1  23   1
M  END
>  <Catalog No.>
CFN90453

>  <Name>
Sinigrin

>  <CAS Number>
64550-88-5

>  <Purity>
98%

>  <Formula>
C10H16KNO9S2

>  <Mol Weight>
397.5

>  <Physical Description>
Powder

>  <Type of Compound>
Miscellaneous

>  <Solvent>
Pyridine, Methanol, Ethanol, etc.

>  <WebLink>
http://www.chemfaces.com/natural/Sinigrin-CFN90453.html

$$$$