KEGG   COMPOUND: C10236Help
Entry
C10236                      Compound                               

Name
Pedunculagin
Formula
C34H24O22
Exact mass
784.0759
Mol weight
784.5412
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Others
  Tannins and galloyl derivatives
   Ellagitannins
    C10236  Pedunculagin
BRITE hierarchy
Other DBs
CAS: 7045-42-3
PubChem: 12422
ChEBI: 7948
ChEMBL: CHEMBL292719 CHEMBL506204
KNApSAcK: C00002932
3DMET: B05424
NIKKAJI: J339.289I
LinkDB All DBs
KCF data Show

ATOM        56
            1   C1y C    29.0521  -17.7194
            2   C1y C    30.2176  -17.0423
            3   C1y C    27.9127  -17.0423
            4   O7x O    29.0464  -18.9707
            5   C1y C    30.2176  -15.7192
            6   O7x O    31.3699  -17.7700
            7   C1y C    27.9127  -15.7192
            8   O7x O    25.7749  -18.1297
            9   C7x C    28.0843  -19.6829
            10  O2x O    29.0521  -15.0608
            11  C7x C    31.3699  -19.1060
            12  C1x C    26.7777  -15.0608
            13  C7x C    25.7749  -19.6044
            14  C8y C    28.0481  -20.9474
            15  O6a O    26.9730  -19.0457
            16  C8y C    32.5166  -19.7703
            17  O6a O    30.2234  -19.7703
            18  O7x O    25.7549  -15.9061
            19  C8y C    24.6282  -20.2687
            20  O6a O    26.8865  -20.2992
            21  C8x C    26.9085  -21.6351
            22  C8y C    29.2121  -21.5884
            23  C8y C    32.5166  -21.1108
            24  C8x C    33.6631  -19.1060
            25  C7x C    24.6084  -15.2417
            26  C8x C    24.6282  -21.6162
            27  C8y C    23.4759  -19.6044
            28  C8y C    26.8502  -22.9698
            29  C8y C    29.1714  -22.9289
            30  C8y C    33.6631  -21.7866
            31  C8y C    34.8272  -19.7703
            32  C8y C    23.4548  -15.9061
            33  O6a O    24.6084  -13.9129
            34  C8y C    23.4759  -22.2923
            35  C8y C    22.3118  -20.2687
            36  C8y C    28.0960  -23.6166
            37  O1a O    25.7725  -23.6516
            38  O1a O    30.4067  -23.5629
            39  C8y C    34.8272  -21.1108
            40  O1a O    33.6631  -23.1096
            41  O1a O    35.9809  -19.1002
            42  C8y C    23.4548  -17.2477
            43  C8x C    22.3152  -15.2417
            44  C8y C    22.3118  -21.6162
            45  O1a O    23.4817  -23.6210
            46  O1a O    21.0951  -19.8144
            47  O1a O    28.0656  -25.1568
            48  O1a O    35.9866  -21.7692
            49  C8y C    22.3152  -17.9296
            50  C8y C    21.1511  -15.9061
            51  O1a O    21.1651  -22.2747
            52  C8y C    21.1511  -17.2477
            53  O1a O    22.3152  -18.9095
            54  O1a O    19.9974  -15.2360
            55  O1a O    19.9917  -17.9120
            56  O1a O    31.4102  -15.0237
BOND        62
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    9  14 1
            14    9  15 2
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   13  19 1
            19   13  20 2
            20   14  21 1
            21   14  22 2
            22   16  23 1
            23   16  24 2
            24   18  25 1
            25   19  26 1
            26   19  27 2
            27   21  28 2
            28   22  29 1
            29   23  30 2
            30   24  31 1
            31   25  32 1
            32   25  33 2
            33   26  34 2
            34   27  35 1
            35   28  36 1
            36   28  37 1
            37   29  38 1
            38   30  39 1
            39   30  40 1
            40   31  41 1
            41   32  42 1
            42   32  43 2
            43   34  44 1
            44   34  45 1
            45   35  46 1
            46   36  47 1
            47   39  48 1
            48   42  49 2
            49   43  50 1
            50   44  51 1
            51   49  52 1
            52   49  53 1
            53   50  54 1
            54   52  55 1
            55    7  10 1
            56   29  36 2
            57   31  39 2
            58   35  44 2
            59   50  52 2
            60   42  27 1
            61   22  23 1
            62    5  56 1

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