Mol:BMMCTZ--e004

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 34 35  0  0  1  0  0  0  0  0999 V2000 
   12.9441    1.0132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   13.8101    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   13.8101    2.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   12.9441    3.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.0781    2.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.0781    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.6762    1.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.9441    4.0132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   11.2121    3.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.2414    0.7207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
    9.2196    0.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.3241    1.9232    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0 
    8.4106    2.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.7414    1.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.2027    3.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.7469    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.1591    0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.9627    0.2595    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    9.7548   -0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.4980   -1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.2901   -2.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.0332   -3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.9138    0.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   11.9843   -2.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   10.8253   -4.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.1646    0.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5768    0.1778    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7678    0.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.3858   -0.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9890   -0.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9945   -0.5267    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0991    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8900   -1.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000   -0.4222    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 26  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 
 26 27  1  0  0  0  0 
 11 12  2  0  0  0  0 
 27 30  1  0  0  0  0 
 16 17  1  0  0  0  0 
 30 31  1  0  0  0  0 
 12 13  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  6  2  0  0  0  0 
 27 29  2  0  0  0  0 
  1  2  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  3  2  0  0  0  0 
 31 33  2  0  0  0  0 
  3  4  1  0  0  0  0 
 31 34  1  0  0  0  0 
 11 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 18 23  1  4  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 24  1  0  0  0  0 
 22 25  2  0  0  0  0 
S  SKP  7 
ID	BMMCTZ--e004 
NAME	2- Glutarylthiamine diphosphate 
CAS_RN	773800-09-2 
FORMULA	C17H27N4O10P2S 
EXACTMASS	541.0923 
AVERAGEMASS	541.4307 
SMILES	OC(=O)CCCC(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