KEGG   COMPOUND: C08868Help
Entry
C08868                      Compound                               

Name
Hellebrin;
Hellebrigenin 3-O-glucosylrhamnoside
Formula
C36H52O15
Exact mass
724.3306
Mol weight
724.7891
Structure
Mol fileKCF fileDB search
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Bufanolide derivatives
    C08868  Hellebrin
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST01 Sterols
   ST0113 Bufanolides and derivatives
    C08868  Hellebrin
Phytochemical compounds [BR:br08003]
 Terpenoids
  Steroids
   Bufanolide
    C08868  Hellebrin
BRITE hierarchy
Other DBs
CAS: 13289-18-4
PubChem: 11061
ChEBI: 28271
ChEMBL: CHEMBL1095238
LIPIDMAPS: LMST01130006
KNApSAcK: C00003624
3DMET: B02477
NIKKAJI: J70.083E
KCF data Show

ATOM        51
            1   C1y C    21.2268  -22.9077
            2   O2x O    20.0486  -22.1848
            3   C1y C    21.2014  -24.2890
            4   C1y C    18.8349  -22.8490
            5   C1y C    19.9826  -24.9559
            6   O1a O    22.3954  -25.0162
            7   C1y C    18.7994  -24.2360
            8   C1b C    17.6568  -22.1260
            9   O1a O    19.9523  -26.3401
            10  O1a O    17.5960  -24.8943
            11  C1y C    26.0510  -20.1782
            12  C1y C    26.0438  -21.5596
            13  O2x O    24.8643  -19.4788
            14  C1y C    24.8399  -22.2357
            15  O1a O    27.2354  -22.2623
            16  C1y C    23.6604  -20.1547
            17  C1y C    23.6502  -21.5410
            18  O1a O    24.8296  -23.6221
            19  C1a C    22.4657  -19.4569
            20  O2a O    22.4464  -22.2169
            21  C1z C    30.8651  -17.4150
            22  C1y C    32.0617  -16.7262
            23  C1z C    30.8592  -18.7925
            24  C1x C    29.6626  -16.7203
            25  C4a C    30.8475  -16.0315
            26  C1y C    33.2466  -17.4267
            27  C1x C    32.0734  -15.3487
            28  C1x C    29.6626  -19.4871
            29  C1x C    32.0501  -19.4928
            30  O1a O    30.8418  -20.1699
            31  C1x C    28.4660  -17.4150
            32  O4a O    29.6452  -15.3370
            33  C1z C    34.4373  -16.7437
            34  C1x C    33.2466  -18.8042
            35  C1x C    33.2700  -14.6657
            36  C1y C    28.4660  -18.7925
            37  C1z C    34.4549  -15.3661
            38  C1x C    36.8247  -16.7029
            39  O1a O    34.4256  -18.1154
            40  O2a O    27.2695  -19.4871
            41  C1y C    35.6630  -14.6949
            42  C1a C    34.4490  -13.9828
            43  C1x C    36.8422  -15.3954
            44  C8y C    35.6047  -13.3057
            45  C8x C    36.7955  -12.6110
            46  C8x C    34.3966  -12.6227
            47  C8x C    36.7896  -11.2277
            48  O7x O    34.3907  -11.2394
            49  C8y C    35.5873  -10.5390
            50  O6a O    35.5815   -9.1672
            51  O1a O    16.4292  -22.7916
BOND        57
            1    12  14 1
            2    12  15 1 #Down
            3    13  16 1
            4    14  17 1
            5    14  18 1 #Down
            6    16  19 1 #Down
            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    7  10 1 #Down
            19   21  22 1
            20   21  23 1
            21   21  24 1
            22   21  25 1 #Up
            23   22  26 1
            24   22  27 1
            25   23  28 1
            26   23  29 1
            27   23  30 1 #Up
            28   24  31 1
            29   25  32 2
            30   26  33 1
            31   26  34 1
            32   27  35 1
            33   28  36 1
            34   33  37 1
            35   33  38 1
            36   33  39 1 #Up
            37   36  40 1 #Up
            38   37  41 1
            39   37  42 1 #Up
            40   38  43 1
            41   41  44 1
            42   44  45 1
            43   44  46 2
            44   45  47 2
            45   46  48 1
            46   47  49 1
            47   49  50 2
            48   29  34 1
            49   31  36 1
            50   35  37 1
            51   41  43 1
            52   48  49 1
            53   11  12 1
            54   11  40 1 #Up
            55    1  20 1 #Up
            56   11  13 1
            57    8  51 1

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