Mol:Glycyrrhizin

 
  ACD/Labs12070719082D 
 
 58 64  0  0  1  0  0  0  0  0  1 V2000 
   13.0272  -12.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   13.0272  -13.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   13.9812  -13.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.9353  -13.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.9353  -12.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   13.9812  -11.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   15.8893  -13.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.8434  -13.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.8434  -12.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   15.8893  -11.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.7975  -11.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.7975  -10.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.8434   -9.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   15.8893  -10.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.7515  -12.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   19.7056  -11.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   19.7056  -10.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.7515   -9.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.6597   -9.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.6597   -8.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   19.7056   -8.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.7515   -8.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   19.1548   -7.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.2564   -7.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.6597  -11.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.8434  -11.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.9353  -11.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   13.4304  -14.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.5320  -14.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.0731  -13.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    9.7087  -14.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.7999  -14.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.7087  -13.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.7087  -15.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.1311  -15.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.0763  -14.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.1311  -14.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.7999  -15.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    9.7087  -14.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.7448  -17.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.8360  -18.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.7448  -18.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.1672  -18.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.1124  -18.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.1672  -17.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.8360  -18.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   10.1672  -19.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.7448  -17.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.7448  -16.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.9353   -9.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   11.1311  -16.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   17.7975  -12.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   19.7056   -6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.3581   -7.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.9671  -12.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   10.4504  -12.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.0031  -16.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    9.4864  -16.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  1  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 10  1  0  0  0  0 
 11 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 12  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 18  1  0  0  0  0 
 21 23  1  6  0  0  0 
 21 24  1  1  0  0  0 
 17 25  1  1  0  0  0 
  9 26  1  1  0  0  0 
  5 27  1  1  0  0  0 
  3 28  1  6  0  0  0 
  3 29  1  1  0  0  0 
  2 30  1  1  0  0  0 
 36 37  1  0  0  0  0 
 36 35  1  1  0  0  0 
 35 34  1  1  0  0  0 
 32 38  1  0  0  0  0 
 31 37  1  0  0  0  0 
 32 34  1  1  0  0  0 
 31 32  1  0  0  0  0 
 34 39  1  0  0  0  0 
 31 33  1  0  0  0  0 
 30 36  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  1  0  0  0 
 43 42  1  1  0  0  0 
 44 43  1  1  0  0  0 
 44 45  1  0  0  0  0 
 40 45  1  0  0  0  0 
 41 46  1  0  0  0  0 
 43 47  1  0  0  0  0 
 42 48  1  0  0  0  0 
 40 49  1  0  0  0  0 
 14 50  2  0  0  0  0 
 35 51  1  0  0  0  0 
 51 44  1  0  0  0  0 
 11 52  1  6  0  0  0 
 53 24  2  0  0  0  0 
 54 24  1  0  0  0  0 
 55 33  2  0  0  0  0 
 56 33  1  0  0  0  0 
 57 49  2  0  0  0  0 
 58 49  1  0  0  0  0 
S  SKP  5 
ID	Glycyrrhizin 
FORMULA	C42H62O16 
EXACTMASS	822.4037859360001 
AVERAGEMASS	822.93208 
SMILES	C(C7(C)2)(=CC(C(C7(C)6)C(C5CC6)(CCC(C5(C)C)OC(C(OC(O4)C(O)C(O)C(O)C4C(O)=O)3)OC(C(O)C3O)C(O)=O)C)=O)C(C1(CC2)C)CC(CC1)(C)C(O)=O 
M  END