Mol:Aucubin

 
  ACD/Labs11200718122D 
 
 27 29  0  0  1  0  0  0  0  0  1 V2000 
   27.0628   -6.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   27.0628   -7.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.9109   -5.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.9109   -8.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.7591   -6.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.7591   -7.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   28.2147   -8.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   28.2147   -9.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   27.0628  -10.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   29.3666  -10.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   29.3666  -11.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   28.2147  -12.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   27.0630  -11.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   31.6703  -10.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   31.6703  -11.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   30.5184   -9.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   30.5184   -8.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   29.3665   -7.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   25.9109   -4.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.7590   -3.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.6072   -5.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   32.6108  -12.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   29.3263  -12.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   29.3666   -8.7411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   23.6073   -8.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   25.9109   -9.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   27.0628   -8.7411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
  2  1  1  0  0  0  0 
  3  1  1  0  0  0  0 
  6  4  1  0  0  0  0 
  6  5  1  0  0  0  0 
  2  7  1  0  0  0  0 
  4  2  1  0  0  0  0 
 12 11  1  0  0  0  0 
  9  8  1  0  0  0  0 
 13 12  2  0  0  0  0 
 13  9  1  0  0  0  0 
 15 14  1  0  0  0  0 
 16 14  2  0  0  0  0 
 11 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18 17  1  0  0  0  0 
 10 16  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8  7  1  1  0  0  0 
  3 19  1  1  0  0  0 
 20 19  1  0  0  0  0 
  5  3  1  0  0  0  0 
  5 21  1  6  0  0  0 
 11 15  1  0  0  0  0 
 15 22  1  1  0  0  0 
 11 23  1  1  0  0  0 
 10 24  1  1  0  0  0 
  6 25  1  1  0  0  0 
  4 26  1  6  0  0  0 
  2 27  1  6  0  0  0 
S  SKP  5 
ID	Aucubin 
FORMULA	C15H22O9 
EXACTMASS	346.126382302 
AVERAGEMASS	346.32978 
SMILES	OCC(C(O)1)OC([H])(OC(O3)C([H])(C(CO)=2)C([H])(C=C3)C(O)C2)C(O)C(O)1 
M  END