KEGG   COMPOUND: C16969
Entry
C16969                      Compound                               
Name
Hellebrigenin;
Bufotalidin;
(3beta,5beta)-3,5,14-Trihydroxy-19-oxobufa-20,22-dienolide
Formula
C24H32O6
Exact mass
416.2199
Mol weight
416.5073
Structure
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Bufanolide derivatives
    C16969  Hellebrigenin
Lipids [BR:br08002]
 ST  Sterol lipids
  ST01 Sterols
   ST0113 Bufanolides and derivatives
    C16969  Hellebrigenin
Other DBs
CAS: 465-90-7
PubChem: 96023455
ChEBI: 38344
LIPIDMAPS: LMST01130004
KNApSAcK: C00033905
NIKKAJI: J12.117G
LinkDB
KCF data

ATOM        30
            1   C1z C    26.8344  -22.2845
            2   C1y C    28.0233  -21.6002
            3   C1z C    26.8285  -23.6531
            4   C1x C    25.6397  -21.5943
            5   C4a C    26.8169  -20.9100
            6   C1y C    29.2005  -22.2961
            7   C1x C    28.0349  -20.2316
            8   C1x C    25.6397  -24.3432
            9   C1x C    28.0117  -24.3489
            10  O1a O    26.8112  -25.0216
            11  C1x C    24.4508  -22.2845
            12  O4a O    25.6224  -20.2199
            13  C1z C    30.3835  -21.6175
            14  C1x C    29.2005  -23.6647
            15  C1x C    29.2237  -19.5530
            16  C1y C    24.4508  -23.6531
            17  C1z C    30.4010  -20.2489
            18  C1x C    32.7555  -21.6466
            19  O1a O    30.3719  -22.9804
            20  O1a O    23.2621  -24.3432
            21  C1y C    31.6013  -19.5820
            22  C1a C    30.3951  -18.8744
            23  C1x C    32.7728  -20.2780
            24  C8y C    31.5429  -18.2017
            25  C8x C    32.7260  -17.5115
            26  C8x C    30.3426  -17.5231
            27  C8x C    32.7901  -16.1371
            28  O7x O    30.3367  -16.1487
            29  C8y C    31.5256  -15.4529
            30  O6a O    31.5198  -14.0900
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 1
            16   13  17 1
            17   13  18 1
            18   13  19 1 #Up
            19   16  20 1 #Up
            20   17  21 1
            21   17  22 1 #Up
            22   18  23 1
            23   21  24 1
            24   24  25 1
            25   24  26 2
            26   25  27 2
            27   26  28 1
            28   27  29 1
            29   29  30 2
            30    9  14 1
            31   11  16 1
            32   15  17 1
            33   21  23 1
            34   28  29 1

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