KEGG   COMPOUND: C22098
Entry
C22098                      Compound                               
Name
Monopotassium glycyrrhizin;
Monopotassium glycyrrhizinate
Formula
C42H61O16. K
Exact mass
860.3597
Mol weight
861.0224
Structure
Other DBs
CAS: 42294-03-1
PubChem: 384585156
LinkDB
KCF data

ATOM        59
            1   C1x C    16.8135  -17.9300
            2   C1y C    16.8135  -19.3253
            3   C1z C    17.9996  -20.0230
            4   C1y C    19.1856  -19.3253
            5   C1z C    19.1856  -17.9300
            6   C1x C    17.9996  -17.2324
            7   C1x C    20.3716  -20.0230
            8   C1x C    21.5576  -19.3253
            9   C1z C    21.5576  -17.9300
            10  C1y C    20.3716  -17.2324
            11  C1z C    22.7436  -17.2324
            12  C2y C    22.7436  -15.8371
            13  C2x C    21.5576  -15.2092
            14  C5x C    20.3716  -15.8371
            15  C1x C    23.9296  -17.9300
            16  C1x C    25.1854  -17.2324
            17  C1z C    25.1854  -15.8371
            18  C1y C    23.9296  -15.2092
            19  C1x C    26.3714  -15.2092
            20  C1x C    26.3714  -13.8138
            21  C1z C    25.1854  -13.1162
            22  C1x C    23.9296  -13.8138
            23  O2a O    15.5578  -17.2324
            24  C1y C    14.3717  -17.9300
            25  C1y C    14.3717  -19.3253
            26  O2a O    15.5578  -20.0230
            27  C1y C    13.1857  -17.2324
            28  C1y C    11.9997  -17.9300
            29  C1y C    11.9997  -19.3253
            30  O2x O    13.1857  -20.0230
            31  C6a C    26.3714  -12.4185
            32  O6a O    26.3714  -11.0232
            33  C1a C    23.9296  -12.4185
            34  O6a O    27.5575  -13.1162
            35  C1a C    26.3714  -16.5347
            36  C1a C    22.7436  -18.6277
            37  C1a C    19.1856  -16.5347
            38  C1a C    23.3715  -16.4649
            39  O5x O    19.1856  -15.2092
            40  C6a C    10.8137  -20.0230
            41  O1a O    13.1857  -15.8371
            42  O1a O    10.8137  -17.2324
            43  C1y C    15.5578  -14.9301
            44  O2x O    16.8135  -14.2324
            45  C1y C    16.8135  -12.8371
            46  C1y C    15.6275  -12.1395
            47  C1y C    14.3717  -12.8371
            48  C1y C    14.3717  -14.2324
            49  O1a O    13.1857  -12.1395
            50  C6a C    17.9996  -12.1395
            51  O1a O    15.6275  -10.7442
            52  O1a O    13.1857  -14.9301
            53  O6a O     9.6277  -19.3253 #-
            54  O6a O    10.8137  -21.4183
            55  O6a O    19.1856  -12.8371
            56  O6a O    17.9996  -10.7442
            57  C1a C    17.9996  -21.6974
            58  C1a C    16.8135  -20.9997
            59  Z   K     8.5400  -18.3400 #+
BOND        64
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   17  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   18  22 1
            27   24  23 1 #Up
            28   24  25 1
            29   25  26 1 #Down
            30    2  26 1 #Up
            31   24  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   25  30 1
            36   21  31 1 #Up
            37   31  32 2
            38   21  33 1 #Down
            39   31  34 1
            40   17  35 1 #Up
            41    9  36 1 #Up
            42    5  37 1 #Up
            43   11  38 1 #Down
            44   14  39 2
            45   29  40 1 #Down
            46   27  41 1 #Down
            47   28  42 1 #Up
            48   43  23 1 #Up
            49   43  44 1
            50   44  45 1
            51   45  46 1
            52   46  47 1
            53   47  48 1
            54   43  48 1
            55   47  49 1 #Up
            56   45  50 1 #Up
            57   46  51 1 #Down
            58   48  52 1 #Down
            59   40  53 1
            60   40  54 2
            61   50  55 1
            62   50  56 2
            63    3  57 1
            64    3  58 1

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