KEGG   COMPOUND: C00765Help
Entry
C00765                      Compound                               

Name
Digitonin
Formula
C56H92O29
Exact mass
1228.5724
Mol weight
1229.3123
Structure
Mol fileKCF fileDB search
Brite
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST01 Sterols
   ST0108 Spirostanols and derivatives
    C00765  Digitonin
Phytochemical compounds [BR:br08003]
 Terpenoids
  Steroids
   Spirostan
    C00765  Digitonin
BRITE hierarchy
Other DBs
CAS: 11024-24-1
PubChem: 4027
ChEBI: 27729
KNApSAcK: C00003574
3DMET: B04721
NIKKAJI: J42.102B
LinkDB All DBs
KCF data Show

ATOM        85
            1   C1z C    33.1335  -12.5559
            2   C1y C    34.3360  -11.8675
            3   C1y C    33.1335  -13.9249
            4   C1x C    31.9383  -11.8750
            5   C1a C    33.1259  -11.2095
            6   C1y C    35.5162  -12.5633
            7   C1y C    34.3360  -10.4832
            8   C1y C    31.9459  -14.6207
            9   C1y C    35.5085  -13.9323
            10  C1x C    30.7735  -12.5028
            11  O2x O    36.6735  -11.8750
            12  C1z C    36.6884  -10.4983
            13  C1a C    33.3983   -9.5452
            14  C1y C    30.7660  -13.9475
            15  C1x C    31.8985  -15.7856
            16  O1a O    36.4616  -14.8854
            17  C1x C    37.7171  -10.1656
            18  O2x O    37.6491   -9.0839
            19  C1z C    29.5859  -14.6283
            20  C1x C    30.7735  -16.6631
            21  C1x C    39.2452  -10.6271
            22  C1x C    38.7382   -9.8403
            23  C1y C    29.5859  -15.9899
            24  C1x C    28.4135  -13.9551
            25  C1a C    29.5708  -13.2894
            26  C1y C    39.9184   -9.4244
            27  C1x C    28.4135  -16.6705
            28  C1y C    27.2487  -14.6283
            29  C1a C    41.0226   -9.9008
            30  C1y C    27.2487  -15.9899
            31  O1a O    26.0914  -13.9551
            32  O2a O    26.0839  -16.6479
            33  C1y C    24.9190  -17.3286
            34  O2x O    23.7390  -16.6631
            35  C1y C    24.9190  -18.6901
            36  C1y C    22.5817  -17.3286
            37  C1y C    23.7390  -19.3784
            38  O1a O    26.0839  -19.3482
            39  C1y C    22.5817  -18.6901
            40  C1b C    21.4170  -16.6631
            41  O1a O    23.7390  -20.7097
            42  O2a O    21.4093  -19.3482
            43  O1a O    21.4170  -15.3167
            44  C1y C    20.2597  -20.0214
            45  C1y C    20.2597  -21.3829
            46  O2x O    19.0798  -19.3558
            47  C1y C    19.0798  -22.0635
            48  O2a O    21.3036  -22.6082
            49  C1y C    17.9224  -20.0214
            50  O2a O    19.0798  -23.4099
            51  C1y C    17.9224  -21.3829
            52  C1y C    23.3835  -23.5839
            53  C1b C    16.7575  -19.3558
            54  C1y C    17.5971  -24.6052
            55  O1a O    16.7575  -22.0484
            56  C1y C    24.5485  -22.9109
            57  O2x O    23.3835  -24.9380
            58  O1a O    16.7575  -18.0094
            59  C1y C    17.5971  -25.9667
            60  O2x O    16.4172  -23.9395
            61  C1y C    25.7284  -23.5839
            62  O1a O    24.5485  -21.5645
            63  C1y C    24.5485  -25.6112
            64  C1y C    16.4172  -26.6548
            65  O1a O    18.7545  -26.6322
            66  C1x C    15.2599  -24.6052
            67  O2a O    27.3698  -22.6613
            68  C1y C    25.7586  -24.9757
            69  C1b C    24.5408  -26.9575
            70  C1y C    15.2599  -25.9667
            71  O1a O    16.4172  -27.9938
            72  C1y C    29.2606  -23.2739
            73  O1a O    26.8780  -25.6112
            74  O1a O    23.3835  -27.6231
            75  O1a O    14.0949  -26.6248
            76  O2x O    29.2606  -24.6278
            77  C1y C    30.4331  -22.5856
            78  C1y C    30.4256  -25.3010
            79  C1y C    31.6132  -23.2739
            80  O1a O    30.4331  -21.2544
            81  C1y C    31.5904  -24.6127
            82  C1b C    30.4105  -26.6322
            83  O1a O    32.7703  -22.6082
            84  O1a O    32.7551  -25.3010
            85  O1a O    29.2606  -27.2980
BOND        95
            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     4  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14    8  15 1
            15    9  16 1 #Up
            16   12  17 1
            17   12  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 1
            24   19  25 1 #Up
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   26  29 1
            29   27  30 1
            30   28  31 1 #Down
            31   30  32 1 #Up
            32   33  32 1 #Up
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Down
            38   36  39 1
            39   36  40 1 #Up
            40   37  41 1 #Up
            41   39  42 1 #Up
            42   40  43 1
            43   44  42 1 #Up
            44   44  45 1
            45   44  46 1
            46   45  47 1
            47   45  48 1 #Down
            48   46  49 1
            49   47  50 1 #Up
            50   47  51 1
            51   52  48 1 #Up
            52   49  53 1 #Up
            53   54  50 1 #Up
            54   51  55 1 #Down
            55   52  56 1
            56   52  57 1
            57   53  58 1
            58   54  59 1
            59   54  60 1
            60   56  61 1
            61   56  62 1 #Down
            62   57  63 1
            63   59  64 1
            64   59  65 1 #Down
            65   60  66 1
            66   61  67 1 #Up
            67   61  68 1
            68   63  69 1 #Up
            69   64  70 1
            70   64  71 1 #Up
            71   72  67 1 #Up
            72   68  73 1 #Up
            73   69  74 1
            74   70  75 1 #Down
            75   72  76 1
            76   72  77 1
            77   76  78 1
            78   77  79 1
            79   77  80 1 #Down
            80   78  81 1
            81   78  82 1 #Up
            82   79  83 1 #Up
            83   81  84 1 #Down
            84   82  85 1
            85    6   9 1
            86   10  14 1
            87   11  12 1
            88   20  23 1
            89   22  26 1
            90   28  30 1
            91   37  39 1
            92   49  51 1
            93   63  68 1
            94   66  70 1
            95   79  81 1

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