Mol:Geniposidic acid

 
  ACD/Labs11200717082D 
 
 29 31  0  0  1  0  0  0  0  0  1 V2000 
   27.7358   -6.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   27.7358   -7.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   26.5839   -5.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   26.5839   -8.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.4321   -6.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.4321   -7.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.2804   -5.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   24.2804   -8.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   28.8877   -8.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   28.8877   -9.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   27.7358  -10.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   30.0396  -10.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   30.0396  -11.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   28.8877  -12.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   27.7359  -11.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   32.3433  -10.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   32.3433  -11.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   31.1914   -9.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   31.1915   -8.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   26.5839   -4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   27.7358   -8.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   30.0396   -8.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   30.0396  -12.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   25.4320   -3.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   26.5839   -9.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   30.0397   -7.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   28.8876  -13.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   30.0394  -14.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   27.7357  -14.0612    0.0000 O   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 
  5  3  1  0  0  0  0 
  6  4  1  0  0  0  0 
  5  7  1  6  0  0  0 
  6  5  1  0  0  0  0 
  6  8  1  1  0  0  0 
 10  9  1  1  0  0  0 
  2  9  1  0  0  0  0 
  4  2  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 10  1  0  0  0  0 
 15 14  2  0  0  0  0 
 15 11  1  0  0  0  0 
 17 16  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 12  1  0  0  0  0 
 18 16  2  0  0  0  0 
 18 19  1  0  0  0  0 
 14 13  1  0  0  0  0 
  3 20  1  1  0  0  0 
  2 21  1  6  0  0  0 
 12 22  1  1  0  0  0 
 13 17  1  0  0  0  0 
 13 23  1  1  0  0  0 
 20 24  1  0  0  0  0 
  4 25  1  6  0  0  0 
 19 26  1  0  0  0  0 
 28 27  2  0  0  0  0 
 29 27  1  0  0  0  0 
 14 27  1  0  0  0  0 
S  SKP  5 
ID	Geniposidic acid 
FORMULA	C16H22O10 
EXACTMASS	374.121296924 
AVERAGEMASS	374.33988 
SMILES	OCC(C(O)1)OC([H])(OC(O2)C([H])(C(CO)=3)C([H])(CC3)C(C(O)=O)=C2)C(O)C(O)1 
M  END