KEGG   COMPOUND: C10450
Entry
C10450                      Compound                               

Name
Echinacoside
Formula
C35H46O20
Exact mass
786.2582
Mol weight
786.7277
Structure
Other DBs
CAS: 82854-37-3
PubChem: 12633
ChEBI: 4745
ChEMBL: CHEMBL510539
KNApSAcK: C00002738
3DMET: B03856
NIKKAJI: J362.655E
KCF data

ATOM        55
            1   C1y C    27.3774  -20.6161
            2   C1y C    28.5936  -21.3118
            3   C1y C    27.3774  -19.2129
            4   O7a O    26.1671  -21.3177
            5   C1y C    29.8039  -20.6102
            6   O2a O    28.5936  -22.7151
            7   O2x O    28.5877  -18.5112
            8   C1b C    26.1613  -18.5170
            9   C7a C    24.9570  -20.6161
            10  C1y C    29.8039  -19.2129
            11  O1a O    31.0200  -21.3118
            12  C1y C    27.3774  -23.4108
            13  O2a O    26.1613  -17.1137
            14  C2b C    23.7467  -21.3177
            15  O6a O    24.9570  -19.2186
            16  O2a O    31.0142  -18.5170
            17  C1y C    27.3833  -24.8140
            18  O2x O    26.1671  -22.7151
            19  C1y C    24.9453  -16.4123
            20  C2b C    22.5421  -20.6161
            21  C1b C    32.2186  -19.2186
            22  C1y C    26.1671  -25.5157
            23  O1a O    28.5936  -25.5157
            24  C1y C    24.9510  -23.4167
            25  O2x O    24.9336  -15.0148
            26  C1y C    23.7350  -17.1197
            27  C8y C    21.3318  -21.3177
            28  C1b C    33.4289  -18.5229
            29  C1y C    24.9510  -24.8200
            30  O1a O    26.1730  -26.9189
            31  C1a C    23.7407  -22.7208
            32  C1y C    23.7233  -14.3191
            33  C1y C    22.5187  -16.4240
            34  O1a O    23.7407  -18.5170
            35  C8x C    20.1157  -20.6161
            36  C8x C    21.3377  -22.7151
            37  C8y C    34.6334  -19.2246
            38  O1a O    23.7407  -25.5216
            39  C1y C    22.5130  -15.0265
            40  C1b C    23.7116  -12.9216
            41  O1a O    21.3143  -17.1314
            42  C8y C    18.9054  -21.3177
            43  C8x C    20.1215  -23.4225
            44  C8x C    35.8495  -18.5229
            45  C8x C    34.6334  -20.6219
            46  O1a O    21.2967  -14.3308
            47  O1a O    24.9219  -12.2142
            48  C8y C    18.9054  -22.7208
            49  O1a O    17.6892  -20.6219
            50  C8y C    37.0598  -19.2246
            51  C8x C    35.8495  -21.3235
            52  O1a O    17.6951  -23.4225
            53  C8y C    37.0598  -20.6219
            54  O1a O    38.2701  -18.5229
            55  O1a O    38.2701  -21.3235
BOND        59
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11   12   6 1 #Up
            12    8  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Up
            16   12  17 1
            17   12  18 1
            18   19  13 1 #Up
            19   14  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 1 #Down
            23   18  24 1
            24   19  25 1
            25   19  26 1
            26   20  27 1
            27   21  28 1
            28   22  29 1
            29   22  30 1 #Down
            30   24  31 1 #Down
            31   25  32 1
            32   26  33 1
            33   26  34 1 #Down
            34   27  35 1
            35   27  36 2
            36   28  37 1
            37   29  38 1 #Up
            38   32  39 1
            39   32  40 1 #Up
            40   33  41 1 #Up
            41   35  42 2
            42   36  43 1
            43   37  44 2
            44   37  45 1
            45   39  46 1 #Down
            46   40  47 1
            47   42  48 1
            48   42  49 1
            49   44  50 1
            50   45  51 2
            51   48  52 1
            52   50  53 2
            53   50  54 1
            54   53  55 1
            55    7  10 1
            56   24  29 1
            57   33  39 1
            58   43  48 2
            59   51  53 1

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