Mol:BMSUM6He--01

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 36 36  0  0  1  0  0  0  0  0999 V2000 
    6.6162    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    5.7502    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    5.7502   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    6.6162   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    7.4822   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    7.4822    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    6.6162    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.7502    2.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    5.2502    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    6.2502    3.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.8841    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.8841    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0181    0.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5181   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1521   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5181    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8622   -1.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9962   -1.0900    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4962   -1.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000   -1.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1302   -0.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    6.6162   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.7502   -2.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    6.2502   -3.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.8841   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.2502   -1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.3482   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.3482   -2.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    9.3482   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.3482   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.3482   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.3482    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.3482    2.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    9.3482    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.3482    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.3482    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  5  4  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1  2  1  0  0  0  0 
  6  1  1  0  0  0  0 
  6  5  1  0  0  0  0 
  4 22  1  6  0  0  0 
  6 32  1  6  0  0  0 
  3 17  1  1  0  0  0 
  2 12  1  1  0  0  0 
  1  7  1  1  0  0  0 
 28 31  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  2  0  0  0  0 
 28 27  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 36  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
 20 18  1  0  0  0  0 
 18 21  1  0  0  0  0 
 18 17  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  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 
 15 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 16  2  0  0  0  0 
  5 27  1  1  0  0  0 
 26 23  1  0  0  0  0 
 23 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
S  SKP  7 
ID	BMSUM6He--01 
NAME	1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate 
FORMULA	C6H18O24P6 
EXACTMASS	659.8613 
AVERAGEMASS	660.0352 
SMILES	OP(O)(=O)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+C01204 
M  END