Mol:Swertiamarin

 
  ACD/Labs11200718262D 
 
 27 29  0  0  1  0  0  0  0  0  1 V2000 
   24.4188   -6.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.4188   -7.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.2669   -5.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.2669   -8.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.1151   -6.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.1151   -7.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   26.7225   -6.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   26.7225   -7.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   25.5706   -5.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.5706   -8.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   29.0262   -6.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   29.0262   -7.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   27.8743   -5.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   27.8743   -8.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   31.3298   -6.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   31.3298   -7.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   30.1779   -5.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   30.1779   -8.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   33.6335   -6.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   32.4816   -5.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   32.4816   -8.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   26.7224   -3.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.5706   -4.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.2668   -9.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   24.4188   -4.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   29.0261   -4.7511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   30.1779   -9.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  3  1  1  0  0  0  0 
  4  2  1  0  0  0  0 
  5  3  1  0  0  0  0 
  6  4  1  0  0  0  0 
  6  5  1  0  0  0  0 
 10  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  2 10  2  0  0  0  0 
  2  1  1  0  0  0  0 
 13 11  1  0  0  0  0 
 12 14  1  1  0  0  0 
  8  7  1  0  0  0  0 
 17 15  1  0  0  0  0 
 18 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 12 18  1  0  0  0  0 
 12 11  1  0  0  0  0 
 20 19  1  0  0  0  0 
 15 20  1  6  0  0  0 
 16 21  1  1  0  0  0 
 16 15  1  0  0  0  0 
  7 13  1  6  0  0  0 
 23 22  2  0  0  0  0 
  9  7  1  0  0  0  0 
  9 23  1  1  0  0  0 
  4 24  2  0  0  0  0 
  1 25  1  6  0  0  0 
 11 26  1  1  0  0  0 
 18 27  1  6  0  0  0 
S  SKP  5 
ID	Swertiamarin 
FORMULA	C16H22O10 
EXACTMASS	374.121296924 
AVERAGEMASS	374.33988 
SMILES	OCC(C(O)1)OC([H])(OC(O3)C(C=C)C(O)(C2)C(=C3)C(=O)OC2)C(O)C(O)1 
M  END