KEGG   COMPOUND: C08935
Entry
C08935                      Compound                               
Name
Cimicifugoside
Formula
C37H54O11
Exact mass
674.3666
Mol weight
674.8181
Structure
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Triterpenoids (C30)
   Others
    C08935  Cimicifugoside
Other DBs
CAS: 66176-93-0
PubChem: 11127
ChEBI: 3700
KNApSAcK: C00003509
3DMET: B05299
NIKKAJI: J20.294K
LinkDB
KCF data

ATOM        48
            1   C1y C    19.4572  -32.3792
            2   C1y C    19.4667  -33.7659
            3   O2x O    18.2503  -31.6965
            4   C1y C    18.2745  -34.4729
            5   O1a O    20.6734  -34.4488
            6   C1x C    17.0554  -32.4085
            7   C1y C    17.0678  -33.7900
            8   O1a O    18.2869  -35.8543
            9   O1a O    15.8786  -34.4917
            10  C1z C    25.4822  -28.9236
            11  C1z C    24.2771  -29.6139
            12  C2y C    26.6697  -29.6256
            13  C1x C    24.2654  -28.2275
            14  C1x C    25.4881  -27.5429
            15  C1y C    24.2712  -31.0004
            16  C1x C    23.0779  -28.9178
            17  C1z C    27.8690  -28.9412
            18  C2x C    26.6697  -31.0121
            19  C1y C    26.6931  -26.8643
            20  C1x C    25.4647  -31.6965
            21  C1z C    23.0779  -31.6907
            22  C1x C    21.8786  -29.6139
            23  C1z C    27.8865  -27.5664
            24  C1x C    30.2499  -28.9004
            25  C1a C    27.8573  -30.3218
            26  O7a O    26.6814  -25.4722
            27  C1y C    21.8786  -31.0004
            28  C1a C    23.8547  -33.0303
            29  C1a C    22.3699  -33.0241
            30  C1y C    29.0857  -26.8877
            31  C1a C    27.8807  -26.3200
            32  C1y C    30.2675  -27.5957
            33  C7a C    25.4881  -24.7759
            34  O2a O    20.6793  -31.6907
            35  C1y C    29.1034  -25.5131
            36  O2x O    31.4668  -26.9229
            37  C1a C    24.2946  -25.4722
            38  O6a O    25.4881  -23.3953
            39  C1x C    30.3084  -24.8402
            40  C1a C    27.9158  -24.3853
            41  C1z C    31.4785  -25.4782
            42  C1y C    31.7710  -24.2027
            43  O2x O    32.6778  -26.2385
            44  C1z C    33.1399  -23.9922
            45  O2x O    32.3267  -22.9508
            46  C1y C    33.6957  -25.3142
            47  C1a C    34.5029  -23.8283
            48  O1a O    35.0529  -25.6067
BOND        56
            1     2   5 1 #Down
            2     3   6 1
            3     4   7 1
            4     4   8 1 #Up
            5     7   9 1 #Down
            6     6   7 1
            7     1   2 1
            8     1   3 1
            9    10  11 1
            10   10  12 1
            11   10  13 1 #Up
            12   10  14 1
            13   11  15 1
            14   11  16 1
            15   12  17 1
            16   12  18 2
            17   14  19 1
            18   15  20 1
            19   15  21 1
            20   16  22 1
            21   17  23 1
            22   17  24 1
            23   17  25 1 #Down
            24   19  26 1 #Up
            25   21  27 1
            26   21  28 1
            27   21  29 1
            28   23  30 1
            29   23  31 1 #Up
            30   24  32 1
            31   26  33 1
            32   27  34 1 #Up
            33   30  35 1
            34   32  36 1
            35   33  37 1
            36   33  38 2
            37   35  39 1
            38   35  40 1 #Down
            39   36  41 1
            40   41  42 1
            41   41  43 1
            42   42  44 1
            43   42  45 1
            44   43  46 1
            45   44  47 1
            46   46  48 1
            47   11  13 1 #Up
            48   18  20 1
            49   19  23 1
            50   22  27 1
            51   30  32 1
            52   39  41 1
            53   44  45 1
            54   44  46 1
            55    2   4 1
            56    1  34 1 #Up

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