Mol:BMSUM6He--05

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 32  0  0  1  0  0  0  0  0999 V2000 
    4.7321    1.3170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    3.8660    0.8170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.8660   -0.1830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    4.7321   -0.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    5.5981   -0.1830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    5.5981    0.8170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    4.7321    2.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.5981    2.8170    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    6.0981    1.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    6.4641    3.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.0981    3.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0000    1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0000   -0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0000   -1.6830    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000   -1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0000   -2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0000   -1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7321   -1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7321   -2.6830    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7321   -2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7321   -3.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.7321   -2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.4860   -1.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.4860   -2.2730    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    6.4860   -2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.4860   -3.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.4860   -2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    6.4641    1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.3301    0.8170    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    6.8301   -0.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.1962    0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.8301    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  1  6  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  3  1  0  0  0  0 
  3  2  1  0  0  0  0 
  2 12  1  1  0  0  0 
  6 28  1  6  0  0  0 
  5 23  1  1  0  0  0 
  4 18  1  6  0  0  0 
  3 13  1  1  0  0  0 
  1  7  1  1  0  0  0 
 17 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
 14 13  1  0  0  0  0 
 19 18  1  0  0  0  0 
 19 22  2  0  0  0  0 
 19 21  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 11  2  0  0  0  0 
  8 10  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 29 32  2  0  0  0  0 
 29 31  1  0  0  0  0 
 26 24  1  0  0  0  0 
 24 23  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 27  1  0  0  0  0 
S  SKP  7 
ID	BMSUM6He--05 
NAME	1D-myo-Inositol 1,3,4,5,6-pentakisphosphate 
FORMULA	C6H17O21P5 
EXACTMASS	579.895 
AVERAGEMASS	580.0553 
SMILES	O[C@@H]([C@@H](OP(O)(O)=O)1)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)1 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C01284 
M  END