Mol:Sennoside B

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 44 49  0  0  0  0  0  0  0  0999 V2000 
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7457   -0.0619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0435    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8404    0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0435    1.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0 
  2  3  2  0 
  3  4  1  0 
  4  5  2  0 
  5  6  1  0 
  6  1  2  0 
  4  7  1  0 
  7  8  1  0 
  8  9  2  0 
  9 10  1  0 
 10  5  1  0 
  8 11  1  0 
 11 41  2  0 
 41 12  1  0 
 12 13  2  0 
 13  9  1  0 
  7 14  1  0 
 10 15  2  0 
  6 16  1  0 
 13 17  1  0 
  7 18  1  1 
 14 19  1  0 
 19 20  2  0 
 20 21  1  0 
 21 22  1  0 
 22 23  2  0 
 23 14  1  0 
 22 34  1  0 
 34 24  2  0 
 24 25  1  0 
 25 26  2  0 
 26 23  1  0 
 19 27  1  0 
 27 28  2  0 
 28 29  1  0 
 29 30  2  0 
 30 20  1  0 
 25 36  1  0 
 21 31  2  0 
 30 32  1  0 
 14 33  1  1 
 34 35  1  0 
 36 37  2  0 
 36 38  1  0 
 32 39  1  0 
 16 40  1  0 
 41 42  1  0 
 42 43  1  0 
 42 44  2  0 
A   39 
Glc 
A   40 
Glc 
S  SKP  5 
ID	Sennoside B.Mol 
FORMULA	C32H22O10 
EXACTMASS	566.121296924 
AVERAGEMASS	566.51108 
SMILES	c(c6)cc(c2c6OC)C(C(c54)(c(c(C(c4c(ccc5)OC)=O)3)cc(cc(O)3)C(O)=O)[H])(c(c(C2=O)1)cc(cc(O)1)C(O)=O)[H] 
M  END