KEGG   COMPOUND: C16923
Entry
C16923                      Compound                               

Name
Bufotalin;
3beta,14,16beta-Trihydroxy-5beta-bufa-20,22-dienolide 16-acetate
Formula
C26H36O6
Exact mass
444.2512
Mol weight
444.5604
Structure
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Bufanolide derivatives
    C16923  Bufotalin
Natural toxins [BR:br08009]
 Venoms
  Frog venoms
   Bufotoxins
    C16923  Bufotalin
Other DBs
CAS: 471-95-4
PubChem: 96023415
ChEBI: 80799
ChEMBL: CHEMBL463064
NIKKAJI: J5.948J
LinkDB
KCF data

ATOM        32
            1   C8y C    23.9136  -14.8026
            2   C1x C    16.9751  -18.8057
            3   C1y C    16.9751  -20.1399
            4   C1x C    18.1093  -20.8073
            5   C1y C    19.3101  -20.1399
            6   C1z C    19.3101  -18.8057
            7   C1x C    18.1093  -18.1384
            8   C1x C    20.4444  -20.8073
            9   C1x C    21.5786  -20.1399
            10  C1y C    21.5786  -18.8057
            11  C1y C    20.4444  -18.1384
            12  C1z C    22.7796  -18.1384
            13  C1z C    22.7796  -16.8041
            14  C1x C    21.5786  -16.1370
            15  C1x C    20.4444  -16.8041
            16  C1x C    25.0479  -18.1384
            17  C1y C    25.0479  -16.8041
            18  C1y C    23.9136  -16.1370
            19  C1a C    22.7796  -15.4697
            20  O1a O    22.7796  -19.7397
            21  C1a C    19.3101  -17.4713
            22  O1a O    15.6165  -20.8692
            23  C8x C    25.1238  -14.1039
            24  C8x C    25.1238  -12.7068
            25  C8y C    23.9136  -12.0081
            26  O7x O    22.7038  -12.7068
            27  C8x C    22.7038  -14.1039
            28  O6a O    23.9131  -10.5695
            29  O7a O    26.2367  -16.0718
            30  C7a C    27.4565  -16.7760
            31  C1a C    28.6762  -16.0718
            32  O6a O    27.4565  -18.1842
BOND        36
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   11  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18   1 1
            22   13  19 1 #Up
            23   12  20 1 #Up
            24    6  21 1 #Up
            25    3  22 1 #Up
            26    1  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31    1  27 2
            32   25  28 2
            33   17  29 1 #Up
            34   29  30 1
            35   30  31 1
            36   30  32 2

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