KEGG   COMPOUND: C22601
Entry
C22601                      Compound                               
Name
Punicalagin
Formula
C48H28O30
Exact mass
1084.0665
Mol weight
1084.7179
Structure
Brite
Dietary phytochemicals [br08012.html]
 Other phytochemicals
  C22601
LinkDB
KCF data

ATOM        78
            1   C8y C    16.6954  -14.6268
            2   C8y C    15.2959  -14.6632
            3   C8y C    14.5652  -13.4918
            4   C8y C    15.2323  -12.2140
            5   C8y C    16.6318  -12.1776
            6   C8y C    17.3643  -13.4190
            7   C8y C    14.6270  -15.8710
            8   O7x O    13.2275  -15.9073
            9   C8y C    12.4968  -14.7359
            10  C8y C    13.1657  -13.5281
            11  C8y C    12.4332  -12.2867
            12  C8y C    13.1021  -11.0789
            13  O7x O    14.5016  -11.0426
            14  C8y C    11.0973  -14.7722
            15  C8y C    10.3666  -13.6008
            16  C8y C    11.0337  -12.3231
            17  C8y C    11.1602  -17.4330
            18  C8y C    16.6623   -9.8084
            19  C8y C    17.8453   -9.0966
            20  C8x C    17.8314   -7.6553
            21  C8y C    16.6010   -6.9872
            22  C8y C    15.4180   -7.6990
            23  C8y C    15.4320   -9.1403
            24  C8y C     9.9614  -18.1176
            25  C8y C     9.9425  -19.5589
            26  C8y C    11.1573  -20.2548
            27  C8x C    12.3562  -19.5701
            28  C8y C    12.3751  -18.1288
            29  O1a O    14.1877   -7.0310
            30  O1a O    16.5537   -5.6074
            31  O1a O    14.2490   -9.8521
            32  O1a O    18.7638  -13.3827
            33  O1a O    17.4261  -15.7982
            34  O6a O    15.3577  -17.0424
            35  O1a O     8.9671  -13.6372
            36  O1a O    10.3030  -11.1516
            37  O6a O    12.3714   -9.9075
            38  O1a O    11.1732  -21.6353
            39  O1a O     8.7436  -20.2435
            40  O1a O     8.7465  -17.4218
            41  C7x C    15.5400  -18.4100
            42  O6a O    16.1000  -19.6700
            43  O7x O    20.0200  -16.5200
            44  C1y C    21.7700  -16.5200
            45  C7x C    19.8800  -10.5700
            46  O6a O    21.1400   -9.3800
            47  O7x O    20.6500  -12.6700
            48  C1x C    22.3300  -13.7200
            49  O2x O    23.9400  -15.3300
            50  C1y C    22.4700  -17.7100
            51  C1y C    23.8700  -17.7100
            52  C1y C    24.5700  -16.5200
            53  C1y C    22.4700  -15.3300
            54  O7x O    21.6300  -19.3900
            55  O7x O    24.7100  -19.4600
            56  O1a O    25.9700  -16.5200
            57  C8y C    20.6500  -24.5000
            58  C8y C    22.0500  -24.5000
            59  C8y C    22.7500  -23.3100
            60  C8y C    22.0500  -22.0500
            61  C8x C    20.6500  -22.0500
            62  C8y C    19.9500  -23.3100
            63  C8y C    24.1500  -23.3100
            64  C8y C    24.8500  -24.5000
            65  C8y C    26.2500  -24.5000
            66  C8y C    26.9500  -23.3100
            67  C8x C    26.2500  -22.0500
            68  C8y C    24.8500  -22.0500
            69  O1a O    19.9500  -25.6900
            70  O1a O    22.7500  -25.6900
            71  O1a O    18.5500  -23.3100
            72  O1a O    24.1500  -25.6900
            73  O1a O    26.9500  -25.6900
            74  O1a O    28.3500  -23.3100
            75  C7x C    25.2000  -20.7200
            76  C7x C    21.0700  -20.6500
            77  O6a O    19.6700  -20.6500
            78  O6a O    26.6000  -20.7200
BOND        88
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    3  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15    4  13 1
            16    9  14 2
            17   14  15 1
            18   15  16 2
            19   16  11 1
            20   14  17 1
            21    5  18 1
            22   18  19 1
            23   19  20 2
            24   20  21 1
            25   21  22 2
            26   22  23 1
            27   18  23 2
            28   17  24 1
            29   24  25 2
            30   25  26 1
            31   26  27 2
            32   27  28 1
            33   17  28 2
            34   22  29 1
            35   21  30 1
            36   23  31 1
            37    6  32 1
            38    1  33 1
            39    7  34 2
            40   15  35 1
            41   16  36 1
            42   12  37 2
            43   26  38 1
            44   25  39 1
            45   24  40 1
            46   28  41 1
            47   41  42 2
            48   41  43 1
            49   44  43 1 #Down
            50   19  45 1
            51   45  46 2
            52   45  47 1
            53   47  48 1
            54   44  50 1
            55   50  51 1
            56   51  52 1
            57   52  49 1
            58   49  53 1
            59   44  53 1
            60   53  48 1 #Up
            61   50  54 1 #Up
            62   51  55 1 #Down
            63   52  56 1
            64   57  58 2
            65   58  59 1
            66   59  60 2
            67   60  61 1
            68   61  62 2
            69   57  62 1
            70   59  63 1
            71   63  64 2
            72   64  65 1
            73   65  66 2
            74   66  67 1
            75   67  68 2
            76   63  68 1
            77   57  69 1
            78   58  70 1
            79   62  71 1
            80   64  72 1
            81   65  73 1
            82   66  74 1
            83   68  75 1
            84   60  76 1
            85   54  76 1
            86   76  77 2
            87   55  75 1
            88   75  78 2

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