Mol:BMMCTZ--e001

Revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 33  0  0  1  0  0  0  0  0999 V2000 
   12.9441    0.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   13.8101    0.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   13.8101    1.6895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   12.9441    2.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.0781    1.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.0781    0.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.6762    0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.9441    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   11.2121    2.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.2414   -0.1029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
    9.2196    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.3241    1.0995    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0 
    8.4106    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.7414    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.2027    2.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.7469    0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.1591    0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.9627   -0.5641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    9.7548   -1.5423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   10.4980   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.2901   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.8038   -1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.9138   -0.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.1646    0.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5768   -0.6458    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    5.3858   -1.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7678   -0.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9890   -1.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9945   -1.3503    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8900   -2.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0991   -0.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000   -1.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
 17 24  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 12  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 14 10  1  0  0  0  0 
 14 16  1  0  0  0  0 
 10 11  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 28  1  0  0  0  0 
 16 17  1  0  0  0  0 
 28 29  1  0  0  0  0 
 12 13  1  0  0  0  0 
 29 31  1  0  0  0  0 
  1  6  2  0  0  0  0 
 25 26  2  0  0  0  0 
  1  2  1  0  0  0  0 
 25 27  1  0  0  0  0 
  2  3  2  0  0  0  0 
 29 30  2  0  0  0  0 
  3  4  1  0  0  0  0 
 29 32  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 23  1  4  0  0  0 
 19 22  1  6  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
S  SKP  6 
ID	BMMCTZ--e001 
NAME	2-((2S)-2-Methyl-butanoyl)-thiamine diphosphate 
FORMULA	C17H29N4O8P2S 
EXACTMASS	511.1181 
AVERAGEMASS	511.4478 
SMILES	CC[C@H](C)C(O)c(s1)[n+1](Cc(c2)c(N)nc(C)n2)c(C)c(CCOP(O)(=O)OP(O)(O)=O)1 
M  END