KEGG   COMPOUND: C17734Help
Entry
C17734                      Compound                               

Name
Acetoxolone;
Acetylglycyrrhetinic acid
Formula
C32H48O5
Exact mass
512.3502
Mol weight
512.7205
Structure
Mol fileKCF fileDB search
Remark
ATC code: A02BX09
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A02 DRUGS FOR ACID RELATED DISORDERS
   A02B DRUGS FOR PEPTIC ULCER AND GASTRO-OESOPHAGEAL REFLUX DISEASE (GORD)
    A02BX Other drugs for peptic ulcer and gastro-oesophageal reflux disease (GORD)
     A02BX09 Acetoxolone
      C17734  Acetoxolone
BRITE hierarchy
Other DBs
CAS: 6277-14-1
PubChem: 96024064
ChEBI: 81306
ChEMBL: CHEMBL207413
NIKKAJI: J211.515H
LinkDB All DBs
KCF data Show

ATOM        37
            1   C1x C    22.8200  -22.6800
            2   C1y C    22.8200  -24.0800
            3   C1z C    24.0100  -24.7800
            4   C1y C    25.2000  -24.0800
            5   C1z C    25.2000  -22.6800
            6   C1x C    24.0100  -21.9800
            7   C1x C    26.3900  -24.7800
            8   C1x C    27.5800  -24.0800
            9   C1z C    27.5800  -22.6800
            10  C1y C    26.3900  -21.9800
            11  C1z C    28.7700  -21.9800
            12  C2y C    28.7700  -20.6500
            13  C2x C    27.5800  -19.9500
            14  C5x C    26.3900  -20.6500
            15  C1x C    29.9600  -22.6800
            16  C1x C    31.2200  -21.9800
            17  C1z C    31.2200  -20.6500
            18  C1y C    29.9600  -19.9500
            19  C1x C    32.4100  -19.9500
            20  C1x C    32.4100  -18.5500
            21  C1z C    31.2200  -17.8500
            22  C1x C    29.9600  -18.5500
            23  C6a C    32.4100  -17.1500
            24  O6a O    32.4100  -15.8200
            25  C1a C    29.9600  -17.1500
            26  O7a O    21.6300  -24.7800
            27  C1a C    25.2000  -21.3500
            28  C1a C    28.7700  -23.3800
            29  C1a C    32.4100  -21.3500
            30  C1a C    29.5400  -21.2100
            31  C1a C    23.0300  -26.4600
            32  C1a C    24.9900  -26.4600
            33  O5x O    25.2000  -19.9500
            34  O6a O    33.6000  -17.8500
            35  C7a C    20.4400  -24.0800
            36  C1a C    19.2500  -24.7800
            37  O6a O    20.4400  -22.6800
BOND        41
            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   21  23 1 #Up
            28   23  24 2
            29   21  25 1 #Down
            30    2  26 1 #Up
            31    5  27 1 #Up
            32    9  28 1 #Up
            33   17  29 1 #Up
            34   11  30 1 #Down
            35    3  31 1
            36    3  32 1
            37   14  33 2
            38   23  34 1
            39   35  26 1
            40   35  36 1
            41   35  37 2

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