KEGG   COMPOUND: C02284Help
Entry
C02284                      Compound                               

Name
Glycyrrhizinate;
Glycyrrhizin;
Glycyrrhizic acid;
(3beta,20beta)-20-Carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucuronosyl-beta-D-glucosiduronic acid
Formula
C42H62O16
Exact mass
822.4038
Mol weight
822.9321
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Comment
Previously considered that the glycoside bound to C-3 of the aglycon had the alpha-configuration (CAS: 1405-86-3)
Reaction
Enzyme
Brite
Lipids [BR:br08002]
 PR  Prenol Lipids
  PR01 Isoprenoids
   PR0106 C30 isoprenoids (triterpenes)
    PR010615 Oleanane triterpenoids
     C02284  Glycyrrhizinate
Phytochemical compounds [BR:br08003]
 Terpenoids
  Triterpenoids (C30)
   Oleananes
    C02284  Glycyrrhizinate
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A05 BILE AND LIVER THERAPY
   A05B LIVER THERAPY, LIPOTROPICS
    A05BA Liver therapy
     A05BA08 Glycyrrhizic acid
      D00157  Glycyrrhizin (JAN)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Glycyrrhizin
    D00157  Glycyrrhizin (JAN)
Pharmaceutical additives [BR:br08316]
 Flavoring substance
  D00157  [102556] Glycyrrhizic acid
Major components of natural products [BR:br08323]
 Crude drugs
  Glycyrrhiza; Licorice
   C02284  Glycyrrhizinate
  Glycyrrhiza extract; Crude glycyrrhiza extract
   C02284  Glycyrrhizinate
 Medicinal herbs
  Licorice
   C02284  Glycyrrhizinate
Phytochemicals used as drugs [BR:br08306]
 Terpenoids
  Triterpenoids (C30) and related compounds
   D00157  Glycyrrhizin (JAN)
BRITE hierarchy
Other DBs
CAS: 
1405-86-3 103000-77-7
PubChem: 
ChEBI: 
KNApSAcK: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        58
            1   C1x C    25.3236  -23.0654
            2   C1y C    25.3236  -24.4513
            3   C1z C    26.5016  -25.1443
            4   C1y C    27.7490  -24.4513
            5   C1z C    27.7490  -23.0654
            6   C1x C    26.5016  -22.3724
            7   C1x C    28.9270  -25.1443
            8   C1x C    30.1050  -24.4513
            9   C1z C    30.1050  -23.0654
            10  C1y C    28.9270  -22.3724
            11  C1z C    31.3523  -22.3724
            12  C2y C    31.3523  -20.9865
            13  C2x C    30.1050  -20.2936
            14  C5x C    28.9270  -20.9865
            15  C1x C    32.5304  -23.0654
            16  C1x C    33.7084  -22.3724
            17  C1z C    33.7084  -20.9865
            18  C1y C    32.5304  -20.2936
            19  C1x C    34.9557  -20.2936
            20  C1x C    34.9557  -18.9076
            21  C1z C    33.7084  -18.2147
            22  C1x C    32.5304  -18.9076
            23  O2a O    24.1456  -22.3724
            24  C1y C    22.8982  -23.0654
            25  C1y C    22.8982  -24.4513
            26  O2a O    24.1456  -25.1443
            27  C1y C    21.7202  -22.3724
            28  C1y C    20.5422  -23.0654
            29  C1y C    20.5422  -24.4513
            30  O2x O    21.7202  -25.1443
            31  C6a C    34.9557  -17.5217
            32  O6a O    34.9557  -16.1358
            33  C1a C    32.5304  -17.5217
            34  O6a O    36.1338  -18.2147
            35  C1a C    34.9557  -21.6795
            36  C1a C    31.3523  -23.7584
            37  C1a C    27.7490  -21.6795
            38  C1a C    31.9760  -21.6102
            39  O5x O    27.7490  -20.2936
            40  C6a C    19.3641  -25.1443
            41  O1a O    21.7202  -20.9865
            42  O1a O    19.3641  -22.3724
            43  C1y C    24.1456  -20.0164
            44  O2x O    25.3236  -19.3234
            45  C1y C    25.3236  -17.9375
            46  C1y C    24.1456  -17.2445
            47  C1y C    22.8982  -17.9375
            48  C1y C    22.8982  -19.3234
            49  O1a O    21.7202  -17.2445
            50  C6a C    26.5016  -17.2445
            51  O1a O    24.1456  -15.8586
            52  O1a O    21.7202  -20.0164
            53  O6a O    18.1861  -24.4513
            54  O6a O    19.3641  -26.5302
            55  O6a O    27.6797  -17.9375
            56  O6a O    26.5016  -15.8586
            57  C1a C    26.5016  -26.8074
            58  C1a C    25.3236  -26.1144
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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