Mol:BMSUM6He--03

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 32  0  0  1  0  0  0  0  0999 V2000 
    5.4641    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    4.5981    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    4.5981   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    5.4641   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    6.3301   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    6.3301    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    6.3301    2.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    6.8301    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.1962    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.8301    3.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7321    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8660    0.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3660   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3660    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7321   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    6.3301   -2.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    5.8301   -3.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    6.8301   -1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.1962   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.0622   -0.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    8.5622   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.9282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.5622    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.2181    1.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    9.0841    2.0900    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    9.5841    1.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    9.9501    2.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.5841    2.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
 29 28  1  0  0  0  0 
 29 31  1  0  0  0  0 
 29 32  1  0  0  0  0 
 29 30  2  0  0  0  0 
  6 28  1  6  0  0  0 
  1  6  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  2  1  0  0  0  0 
  1  7  1  1  0  0  0 
  5  4  1  0  0  0  0 
  5 23  1  1  0  0  0 
  2  3  1  0  0  0  0 
  2 12  1  1  0  0  0 
  7  8  1  0  0  0  0 
  4 18  1  6  0  0  0 
 23 24  1  0  0  0  0 
  3 17  1  1  0  0  0 
 12 13  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
 18 19  1  0  0  0  0 
 24 27  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 13 14  1  0  0  0  0 
 13 16  1  0  0  0  0 
 13 15  2  0  0  0  0 
 19 22  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
  4  3  1  0  0  0  0 
S  SKP  7 
ID	BMSUM6He--03 
NAME	1D-myo-Inositol 1,2,4,5,6-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+C04563 
M  END