KEGG   COMPOUND: C08862Help
Entry
C08862                      Compound                               

Name
Digitalin;
Gitoxigenin 3-O-glucosyldigitaloside
Formula
C36H56O14
Exact mass
712.367
Mol weight
712.8214
Structure
Mol fileKCF fileDB search
Brite
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST01 Sterols
   ST0112 Cardanolides and derivatives
    C08862  Digitalin
Phytochemical compounds [BR:br08003]
 Terpenoids
  Steroids
   Cardanolide
    C08862  Digitalin
BRITE hierarchy
Other DBs
CAS: 752-61-4
PubChem: 11055
ChEBI: 28143
ChEMBL: CHEMBL505674
LIPIDMAPS: LMST01120015
KNApSAcK: C00003616
3DMET: B02471
NIKKAJI: J108.035K
KCF data Show

ATOM        50
            1   C1y C    20.1013  -24.7532
            2   O2x O    18.9138  -24.0472
            3   C1y C    20.0800  -26.1396
            4   C1y C    17.7020  -24.7224
            5   C1y C    18.8682  -26.8149
            6   O1a O    21.2811  -27.0680
            7   C1y C    17.6806  -26.1088
            8   C1b C    16.5168  -24.0084
            9   O1a O    18.8542  -28.1907
            10  O1a O    16.4791  -26.7786
            11  C1y C    24.9158  -21.9787
            12  C1y C    24.9175  -23.3604
            13  O2x O    23.7123  -21.2887
            14  C1y C    23.7255  -24.0578
            15  O1a O    26.1107  -24.0446
            16  C1y C    22.5207  -21.9861
            17  C1y C    22.5222  -23.3676
            18  O2a O    23.7272  -25.4395
            19  C1a C    21.3171  -21.2961
            20  O2a O    21.3173  -24.0644
            21  C1z C    33.3154  -18.5482
            22  C1z C    33.3388  -17.1726
            23  C1y C    32.1205  -19.2301
            24  C1x C    35.6935  -18.5773
            25  O1a O    33.2980  -19.9238
            26  C1y C    34.5336  -16.4965
            27  C1x C    32.1496  -16.4674
            28  C1a C    33.3212  -15.7853
            29  C1y C    30.9256  -18.5365
            30  C1x C    32.1205  -20.6116
            31  C1y C    35.7110  -17.2017
            32  C2y C    34.5511  -15.1151
            33  C1x C    30.9490  -17.1552
            34  C1z C    29.7307  -19.2184
            35  C1x C    30.9140  -21.2994
            36  O1a O    36.9292  -16.5255
            37  C1x C    34.1199  -13.8093
            38  C2x C    35.9266  -15.1092
            39  C1y C    29.7250  -20.6056
            40  C1x C    28.5359  -18.5308
            41  C1a C    29.7191  -17.8371
            42  O7x O    35.2388  -12.9992
            43  C7x C    36.3580  -13.8093
            44  C1x C    28.5359  -21.2877
            45  C1x C    27.3352  -19.2184
            46  O6a O    37.6695  -13.3839
            47  C1y C    27.3352  -20.6056
            48  O2a O    26.1344  -21.2877
            49  O1a O    15.2962  -24.6831
            50  C1a C    22.5203  -25.9981
BOND        56
            1    12  14 1
            2    12  15 1 #Down
            3    13  16 1
            4    14  17 1
            5    14  18 1 #Up
            6    16  19 1 #Up
            7    17  20 1 #Up
            8    16  17 1
            9     5   7 1
            10    1   2 1
            11    1   3 1
            12    2   4 1
            13    3   5 1
            14    3   6 1 #Down
            15    4   7 1
            16    4   8 1 #Up
            17    5   9 1 #Up
            18   21  22 1
            19   21  23 1
            20   21  24 1
            21   21  25 1 #Up
            22   22  26 1
            23   22  27 1
            24   22  28 1 #Up
            25   23  29 1
            26   23  30 1
            27   24  31 1
            28   26  32 1
            29   27  33 1
            30   29  34 1
            31   30  35 1
            32   31  36 1 #Up
            33   32  37 1
            34   32  38 2
            35   34  39 1
            36   34  40 1
            37   34  41 1 #Up
            38   37  42 1
            39   38  43 1
            40   39  44 1
            41   40  45 1
            42   43  46 2
            43   44  47 1
            44   47  48 1 #Up
            45   26  31 1
            46   29  33 1
            47   35  39 1
            48   42  43 1
            49   45  47 1
            50    7  10 1 #Down
            51   11  48 1 #Up
            52    1  20 1 #Up
            53   11  12 1
            54   11  13 1
            55    8  49 1
            56   18  50 1

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