KEGG   COMPOUND: C20473
Entry
C20473                      Compound                               

Name
Anthocyanidin 3-O-[2-O-(4-coumaroyl)-alpha-L-rhamnosyl-(1->6)-beta-D-glucoside] 5-O-beta-D-glucoside
Formula
C42H45O21R2
Structure
Comment
Generic compound in reaction hierarchy
Reaction
Enzyme
Other DBs
PubChem: 163312210
KCF data

ATOM        65
            1   C8x C    14.2800  -24.0100
            2   C8y C    14.2800  -25.4100
            3   C8x C    15.4700  -26.1100
            4   C8x C    16.6600  -25.4100
            5   C8y C    16.6600  -24.0100
            6   C8x C    15.4700  -23.3100
            7   O1a O    13.0200  -26.1100
            8   C2b C    17.9200  -23.3100
            9   C2b C    19.1100  -24.0100
            10  C7a C    20.3000  -23.3100
            11  O6a O    21.4900  -24.0100
            12  C8y C    20.2841  -13.3748
            13  C8y C    20.2782  -14.7682
            14  C8y C    21.4960  -12.6899
            15  O2x O    19.0898  -12.6664 #+
            16  C8x C    19.0781  -15.4531
            17  O2a O    21.6423  -15.5468
            18  C8x C    22.6843  -13.3924
            19  C8x C    21.4960  -11.3082
            20  C8y C    17.8780  -13.3631
            21  C8y C    17.8722  -14.7622
            22  C1y C    22.9828  -16.4483
            23  C8y C    23.8845  -12.7075
            24  C8y C    22.7019  -10.6234
            25  C8x C    16.6721  -12.6607
            26  C8y C    16.6721  -15.4473
            27  O2x O    22.9362  -17.8358
            28  C1y C    24.2123  -15.7986
            29  C8y C    23.8962  -11.3259
            30  C8y C    15.4662  -13.3631
            31  C8x C    15.4662  -14.7622
            32  O2a O    16.6721  -16.8463
            33  C1y C    24.1128  -18.5733
            34  C1y C    25.3190  -16.5360
            35  O1a O    24.1949  -14.4169
            36  O1a O    25.1021  -10.6351
            37  O1a O    14.2601  -12.6607
            38  C1b C    24.0600  -19.9549
            39  C1y C    25.3364  -17.9236
            40  O1a O    26.6125  -15.8863
            41  O2a O    22.9010  -20.5988
            42  O1a O    26.5072  -18.6670
            43  C1y C    21.5836  -19.7442
            44  C1y C    20.2899  -20.3882
            45  O2x O    21.5662  -18.3568
            46  C1y C    19.1950  -19.6505
            47  O7a O    20.3131  -21.8397
            48  C1y C    20.3896  -17.6191
            49  C1y C    19.1718  -18.2748
            50  O1a O    17.8956  -20.5163
            51  C1a C    20.4422  -16.2316
            52  O1a O    17.9894  -17.6773
            53  C1y C    15.4591  -17.5467
            54  O2x O    14.2527  -16.8453
            55  C1y C    13.0396  -17.5457
            56  C1y C    13.0396  -18.9463
            57  C1y C    14.2527  -19.6466
            58  C1y C    15.4656  -18.9463
            59  O1a O    16.6801  -19.5737
            60  O1a O    14.2527  -21.0472
            61  O1a O    11.8267  -19.6466
            62  C1b C    11.8267  -16.8453
            63  O1a O    10.6136  -17.5457
            64  R   R    22.7121   -9.2404
            65  R   R    25.0952  -13.4174
BOND        71
            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     5   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   18  23 1
            13   19  24 2
            14   20  25 1
            15   21  26 1
            16   22  27 1
            17   22  28 1
            18   23  29 2
            19   25  30 2
            20   26  31 2
            21   26  32 1
            22   27  33 1
            23   28  34 1
            24   28  35 1 #Down
            25   29  36 1
            26   30  37 1
            27   33  38 1 #Up
            28   33  39 1
            29   34  40 1 #Up
            30   38  41 1
            31   39  42 1 #Down
            32   43  41 1 #Up
            33   43  44 1
            34   43  45 1
            35   44  46 1
            36   44  47 1 #Down
            37   45  48 1
            38   46  49 1
            39   46  50 1 #Down
            40   48  51 1 #Down
            41   49  52 1 #Up
            42   20  21 2
            43   24  29 1
            44   30  31 1
            45   34  39 1
            46   48  49 1
            47   53  32 1 #Up
            48   12  13 1
            49   12  14 1
            50   12  15 2
            51   13  16 2
            52   13  17 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  53 1
            59   14  18 2
            60   58  59 1 #Down
            61   14  19 1
            62   57  60 1 #Up
            63   15  20 1
            64   56  61 1 #Down
            65   16  21 1
            66   55  62 1 #Up
            67   22  17 1 #Up
            68   62  63 1
            69   10  47 1
            70   24  64 1
            71   23  65 1

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