Mol:BMSUM6He--02

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 32  0  0  1  0  0  0  0  0999 V2000 
    6.4859    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    5.6198    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    5.6198   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    6.4859   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    7.3519   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    7.3519    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    6.4859    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.6198    2.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    5.1198    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    6.1198    3.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7538    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7538    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8878    0.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3878   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0218   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3878    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7319   -1.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8660   -2.0900    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3660   -1.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000   -2.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3659   -2.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    6.4859   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.6198   -2.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    5.1198   -1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7538   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    6.1198   -3.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.2179   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.2179   -2.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    7.2179   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.2179   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    9.2179   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.2179    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  2  1  1  0  0  0  0 
  3  2  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5 27  1  1  0  0  0 
  6 32  1  6  0  0  0 
  3 17  1  1  0  0  0 
  4 22  1  6  0  0  0 
  2 12  1  1  0  0  0 
  1  7  1  1  0  0  0 
 17 18  1  0  0  0  0 
 18 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 18 19  2  0  0  0  0 
  9  8  1  0  0  0  0 
  8 10  2  0  0  0  0 
  8  7  1  0  0  0  0 
  8 11  1  0  0  0  0 
 14 13  2  0  0  0  0 
 13 16  1  0  0  0  0 
 13 12  1  0  0  0  0 
 13 15  1  0  0  0  0 
 24 23  1  0  0  0  0 
 23 25  2  0  0  0  0 
 23 26  1  0  0  0  0 
 23 22  1  0  0  0  0 
 28 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 31  1  0  0  0  0 
 28 30  2  0  0  0  0 
S  SKP  7 
ID	BMSUM6He--02 
NAME	1D-myo-Inositol 1,2,3,4,5-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+C04579 
M  END