Mol:BMSUM6He--12

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 28 28  0  0  1  0  0  0  0  0999 V2000 
    5.4641    1.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    4.5981    1.1830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    4.5981    0.1830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    5.4641   -0.3170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    6.3301    0.1830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    6.3301    1.1830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    5.4641    2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7321    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7321   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8660    0.1830    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3660   -0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000    0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3660    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981   -1.8170    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0981   -0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7321   -2.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.0981   -2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.1962   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.1962   -1.3170    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    6.1962   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.1962   -2.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.1962   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.1962    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.0622    1.1830    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    7.5622    0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.9282    0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.5622    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  3  2  1  0  0  0  0 
  2  1  1  0  0  0  0 
  6  1  1  0  0  0  0 
  6  5  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  3  1  0  0  0  0 
  2  8  1  1  0  0  0 
  6 24  1  6  0  0  0 
  4 14  1  6  0  0  0 
  1  7  1  1  0  0  0 
  5 19  1  1  0  0  0 
  3  9  1  1  0  0  0 
 26 25  1  0  0  0  0 
 25 24  1  0  0  0  0 
 25 28  1  0  0  0  0 
 25 27  2  0  0  0  0 
 21 20  1  0  0  0  0 
 20 23  1  0  0  0  0 
 20 22  2  0  0  0  0 
 20 19  1  0  0  0  0 
 13 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10  9  1  0  0  0  0 
 10 12  2  0  0  0  0 
 16 15  1  0  0  0  0 
 15 18  1  0  0  0  0 
 15 14  1  0  0  0  0 
 15 17  2  0  0  0  0 
S  SKP  7 
ID	BMSUM6He--12 
NAME	1D-myo-Inositol 3,4,5,6-tetrakisphosphate 
FORMULA	C6H16O18P4 
EXACTMASS	499.9287 
AVERAGEMASS	500.0754 
SMILES	O[C@H]([C@H](O)1)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C04520 
M  END