KEGG   COMPOUND: C12132
Entry
C12132                      Compound                               
Name
Anemone blue anthocyanin 3
Formula
C64H67O42
Exact mass
1507.3107
Mol weight
1508.1916
Structure
Brite
Glycosides [BR:br08021]
 O-glycosides
  Anthocyanin glycosides
   Glycosylated cyanidin
    C12132  Anemone blue anthocyanin 3
Other DBs
PubChem: 14279
ChEBI: 31218
NIKKAJI: J2.780.899I
LinkDB
KCF data

ATOM        106
            1   O7a O    27.9841  -21.6513
            2   C1b C    29.1969  -20.9511
            3   C7a C    26.7714  -20.9511
            4   C1y C    31.2973  -22.1638
            5   C1y C    32.6976  -22.1638
            6   C1y C    33.3977  -20.9511
            7   C1y C    32.6976  -19.7384
            8   O2x O    31.2973  -19.7384
            9   C1y C    30.5972  -20.9511
            10  C8y C    26.6578  -16.2232
            11  C8x C    26.6578  -17.6235
            12  C8y C    27.8735  -18.3237
            13  C8x C    27.8735  -15.5231
            14  C8y C    29.0820  -16.2232
            15  C8y C    29.0760  -17.6235
            16  C8x C    30.2857  -18.3287
            17  C8y C    31.5013  -17.6339
            18  C8y C    31.5074  -16.2336
            19  O2x O    30.2977  -15.5282 #+
            20  C8y C    32.7231  -15.5385
            21  C8x C    33.9290  -16.2471
            22  C8y C    35.1446  -15.5523
            23  C8y C    35.1507  -14.1520
            24  C8y C    33.9411  -13.4466
            25  C8x C    32.6553  -14.1416
            26  O1a O    36.3664  -13.4569
            27  O2a O    36.3543  -16.2575
            28  C1y C    37.7541  -16.2514
            29  O2x O    38.4593  -17.4607
            30  C1y C    39.8591  -17.4546
            31  C1y C    40.5537  -16.2393
            32  C1y C    39.8486  -15.0302
            33  C1y C    38.4488  -15.0361
            34  O2a O    32.7110  -18.3391
            35  O6a O    26.7714  -19.5508
            36  C1b C    25.5588  -21.6513
            37  C7a C    24.3461  -20.9511
            38  O7a O    23.1333  -21.6513
            39  O6a O    24.3461  -19.5508
            40  C1c C    23.1218  -23.0478
            41  C1c C    21.9033  -23.7379
            42  C6a C    24.3286  -23.7580
            43  O6a O    24.3871  -25.1583
            44  O6a O    25.5471  -23.0678
            45  C6a C    20.6965  -23.0278
            46  O1a O    21.8918  -25.1381
            47  O6a O    20.7080  -21.6275
            48  O6a O    19.4780  -23.7177
            49  O2a O    25.4456  -15.5224
            50  C1y C    24.2325  -16.2219
            51  O2x O    23.0259  -15.5239
            52  C1y C    21.8128  -16.2236
            53  C1y C    21.8121  -17.6238
            54  C1y C    23.0245  -18.3245
            55  C1y C    24.2375  -17.6250
            56  O1a O    25.4514  -18.3233
            57  O1a O    23.0237  -19.7248
            58  O1a O    20.5991  -18.3233
            59  C1b C    20.6006  -15.5227
            60  O7a O    19.3875  -16.2222
            61  C7a C    18.1751  -15.5214
            62  O6a O    18.1760  -14.1211
            63  C2b C    16.9622  -16.2210
            64  C2b C    16.9614  -17.6213
            65  C8y C    15.7483  -18.3208
            66  C8x C    14.5417  -17.6196
            67  C8y C    13.3286  -18.3191
            68  C8y C    13.3279  -19.7194
            69  C8x C    14.5401  -20.4202
            70  C8x C    15.7532  -19.7207
            71  O1a O    12.1148  -20.4190
            72  O1a O    12.1162  -17.6184
            73  O2a O    34.7980  -20.9511
            74  C1y C    35.4982  -22.1638
            75  O2x O    34.7980  -23.3764
            76  C1y C    35.4982  -24.5892
            77  C1y C    36.8985  -24.5892
            78  C1y C    37.5986  -23.3764
            79  C1y C    36.8985  -22.1638
            80  C1b C    34.7980  -25.8019
            81  O1a O    33.3977  -25.8019
            82  O1a O    37.5986  -25.8019
            83  O1a O    38.9989  -23.3764
            84  O7a O    37.5986  -20.9511
            85  C7a C    38.9989  -20.9511
            86  C2b C    39.6991  -22.1638
            87  O6a O    38.9847  -19.5471
            88  C2b C    41.0993  -22.1638
            89  C8y C    41.7995  -23.3764
            90  C8x C    41.0944  -24.5820
            91  C8y C    41.7946  -25.7948
            92  C8y C    43.1949  -25.7948
            93  C8x C    43.8950  -24.5820
            94  C8x C    43.1949  -23.3695
            95  O1a O    43.8950  -27.0075
            96  O1a O    41.0944  -27.0075
            97  O1a O    30.5972  -23.3764
            98  C6a C    40.5645  -18.6643
            99  O6a O    39.8696  -19.8799
            100 O6a O    41.9648  -18.6582
            101 O1a O    41.9539  -16.2332
            102 O1a O    40.5435  -13.8144
            103 O1a O    37.7434  -13.8266
            104 O1a O    27.8769  -19.7239
            105 O1a O    33.3977  -23.3764
            106 O1a O    33.9470  -12.0463
BOND        114
            1    24  25 2
            2    25  20 1
            3    14  13 2
            4    23  26 1
            5    13  10 1
            6    50  51 1
            7    51  52 1
            8    52  53 1
            9    53  54 1
            10   54  55 1
            11   55  50 1
            12   22  27 1
            13   55  56 1 #Down
            14    5   6 1
            15   54  57 1 #Up
            16   28  27 1 #Up
            17   53  58 1 #Down
            18    6   7 1
            19   52  59 1 #Up
            20    7   8 1
            21   59  60 1
            22    8   9 1
            23   60  61 1
            24    9   4 1
            25   61  62 2
            26    1   2 1
            27   61  63 1
            28   28  29 1
            29   63  64 2
            30   29  30 1
            31   64  65 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  28 1
            36   14  15 1
            37   65  66 2
            38   66  67 1
            39   67  68 2
            40   68  69 1
            41   69  70 2
            42   70  65 1
            43   17  34 1
            44   68  71 1
            45    7  34 1 #Up
            46   67  72 1
            47    9   2 1 #Up
            48    6  73 1 #Down
            49   15  16 1
            50   74  73 1 #Up
            51    3  35 2
            52   16  17 2
            53    3  36 1
            54   17  18 1
            55   36  37 1
            56   74  75 1
            57   75  76 1
            58   76  77 1
            59   77  78 1
            60   78  79 1
            61   79  74 1
            62   18  19 2
            63   76  80 1 #Up
            64   37  38 1
            65   80  81 1
            66   19  14 1
            67   77  82 1 #Down
            68   37  39 2
            69   78  83 1 #Up
            70   79  84 1 #Down
            71   38  40 1
            72   84  85 1
            73   18  20 1
            74   85  86 1
            75   40  41 1
            76   85  87 2
            77    1   3 1
            78   86  88 2
            79   40  42 1
            80   88  89 1
            81    4   5 1
            82   42  43 1
            83   10  11 2
            84   42  44 2
            85   11  12 1
            86   89  90 2
            87   90  91 1
            88   91  92 2
            89   92  93 1
            90   93  94 2
            91   94  89 1
            92   41  45 1
            93   92  95 1
            94   12  15 2
            95   91  96 1
            96    5 105 1 #Up
            97   41  46 1
            98    4  97 1 #Up
            99   20  21 2
            100  30  98 1 #Up
            101  45  47 2
            102  98  99 1
            103  21  22 1
            104  98 100 2
            105  45  48 1
            106  31 101 1 #Down
            107  22  23 2
            108  32 102 1 #Up
            109  10  49 1
            110  33 103 1 #Down
            111  23  24 1
            112  12 104 1
            113  50  49 1 #Up
            114  24 106 1

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