KEGG   COMPOUND: C18610Help
Entry
C18610                      Compound                               

Name
Monoammonium glycyrrhizinate
Formula
C42H62O16. NH3
Exact mass
839.4303
Mol weight
839.9626
Structure
Mol fileKCF fileDB search
Remark
Same as: D04987
Brite
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Glycyrrhizin
    D04987  Ammonium glycyrrhizate (USAN)
Pharmaceutical additives in Japan [BR:br08316]
 Sweetening agent
  D04987  [109718] Monoammonium glycyrrhizinate
 Flavoring substance
  D04987  [109718] Monoammonium glycyrrhizinate
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dehydrogenases
    HSD11B1
     D04987  Ammonium glycyrrhizate (USAN)
Animal drugs in Japan [BR:br08331]
 91  Agents affecting nervous system
  913  Antipyretics, analgesics and antiinflammatory
   9139  Other antipyretics, analgesics and antiinflammatory
    C18610  Monoammonium glycyrrhizinate
BRITE hierarchy
Other DBs
CAS: 53956-04-0
PubChem: 124489284
ChEBI: 81864
ChEMBL: CHEMBL2029099 CHEMBL2137384
KCF data Show

ATOM        59
            1   C1y C    24.6400  -16.8000
            2   C1z C    25.7600  -17.4300
            3   C1z C    23.5200  -17.3600
            4   C5x C    24.6400  -15.4700
            5   C1z C    26.8800  -16.7300
            6   C1x C    25.7600  -18.7600
            7   C1a C    26.9500  -18.1300
            8   C1y C    23.5200  -18.7600
            9   C1x C    22.3300  -16.8000
            10  C2x C    25.7600  -14.8400
            11  O5x O    23.4500  -14.8400
            12  C2y C    26.8800  -15.4700
            13  C1x C    28.0000  -17.4300
            14  C1a C    27.7900  -15.7500
            15  C1x C    24.6400  -19.3900
            16  C1z C    22.4000  -19.4600
            17  C1x C    21.2100  -17.5000
            18  C1y C    28.0000  -14.8400
            19  C1x C    29.1200  -16.9400
            20  C1y C    21.2100  -18.7600
            21  C1z C    29.1200  -15.4700
            22  C1x C    28.0000  -13.5100
            23  O2a O    18.9000  -20.3000
            24  C1x C    30.2400  -14.7700
            25  C1a C    30.3100  -16.1700
            26  C1z C    29.1200  -12.8100
            27  C1y C    21.1400  -23.1000
            28  C1x C    30.2400  -13.5100
            29  C6a C    30.3100  -12.1800
            30  C1a C    28.1400  -11.9000
            31  C1y C    21.1400  -24.4300
            32  O2x O    22.3300  -22.4000
            33  O6a O    31.5000  -12.8100
            34  O2a O    20.0200  -25.1300
            35  C1y C    22.3300  -25.1300
            36  C1y C    23.5200  -23.1000
            37  C1y C    18.8300  -25.8300
            38  C1y C    23.5200  -24.4300
            39  O1a O    22.3300  -26.4600
            40  C6a C    24.7100  -22.4000
            41  O2x O    17.6400  -25.1300
            42  C1y C    18.8300  -27.1600
            43  O1a O    24.7100  -25.1300
            44  O6a O    24.7100  -21.0700
            45  C1y C    16.4500  -25.8300
            46  C1y C    17.6400  -27.8600
            47  O1a O    20.0200  -27.8600
            48  C1y C    16.4500  -27.1600
            49  C6a C    15.2600  -25.1300
            50  O1a O    17.6400  -29.1900
            51  O1a O    15.2600  -27.8600
            52  O6a O    15.3300  -23.8000
            53  C1a C    23.5200  -15.8200
            54  C1a C    21.5600  -20.5800
            55  C1a C    22.6800  -20.7900
            56  O6a O    25.9000  -23.1000
            57  O6a O    14.0000  -25.7600
            58  O6a O    30.3100  -10.7800
            59  N0  N    36.1900  -20.8600
BOND        64
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     2   7 1 #Up
            6     3   8 1
            7     3   9 1
            8     4  10 1
            9     4  11 2
            10    5  12 1
            11    5  13 1
            12    5  14 1 #Down
            13    6  15 1
            14    8  16 1
            15    9  17 1
            16   12  18 1
            17   13  19 1
            18   16  20 1
            19   18  21 1
            20   18  22 1
            21   20  23 1 #Up
            22   21  24 1
            23   21  25 1 #Up
            24   22  26 1
            25   27  23 1 #Up
            26   24  28 1
            27   26  29 1 #Up
            28   26  30 1 #Down
            29   27  31 1
            30   27  32 1
            31   29  33 1
            32   31  34 1 #Up
            33   31  35 1
            34   32  36 1
            35   37  34 1 #Up
            36   35  38 1
            37   35  39 1 #Down
            38   36  40 1 #Down
            39   37  41 1
            40   37  42 1
            41   38  43 1 #Up
            42   40  44 2
            43   41  45 1
            44   42  46 1
            45   42  47 1 #Down
            46   45  48 1
            47   45  49 1 #Up
            48   46  50 1 #Up
            49   48  51 1 #Down
            50   49  52 2
            51    8  15 1
            52   10  12 2
            53   17  20 1
            54   19  21 1
            55   26  28 1
            56   36  38 1
            57   46  48 1
            58    3  53 1 #Up
            59    1   2 1
            60   16  54 1 #Up
            61   16  55 1 #Down
            62   40  56 1
            63   49  57 1
            64   29  58 2

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