KEGG   COMPOUND: C12129
Entry
C12129                      Compound                               
Name
Anemone purple anthocyanin 1
Formula
C64H67O41
Exact mass
1491.3158
Mol weight
1492.1922
Structure
Brite
Glycosides [BR:br08021]
 O-glycosides
  Anthocyanin glycosides
   Glycosylated cyanidin
    C12129  Anemone purple anthocyanin 1
Other DBs
PubChem: 14276
ChEBI: 31220
NIKKAJI: J2.780.827A
LinkDB
KCF data

ATOM        105
            1   O7a O    27.9652  -20.9829
            2   C1b C    29.1780  -20.2828
            3   C7a C    26.7525  -20.2828
            4   C1y C    31.2784  -21.4955
            5   C1y C    32.6787  -21.4955
            6   C1y C    33.3789  -20.2828
            7   C1y C    32.6787  -19.0700
            8   O2x O    31.2784  -19.0700
            9   C1y C    30.5783  -20.2828
            10  C8y C    26.6389  -15.5549
            11  C8x C    26.6389  -16.9551
            12  C8y C    27.8546  -17.6553
            13  C8x C    27.8546  -14.8547
            14  C8y C    29.0631  -15.5549
            15  C8y C    29.0571  -16.9551
            16  C8x C    30.2668  -17.6604
            17  C8y C    31.4824  -16.9655
            18  C8y C    31.4885  -15.5652
            19  O2x O    30.2789  -14.8598 #+
            20  C8y C    32.7042  -14.8702
            21  C8x C    33.9101  -15.5788
            22  C8y C    35.1258  -14.8839
            23  C8y C    35.1319  -13.4836
            24  C8x C    33.9222  -12.7782
            25  C8x C    32.7064  -13.4732
            26  O1a O    36.3475  -12.7885
            27  O2a O    36.3354  -15.5891
            28  C1y C    37.7352  -15.5830
            29  O2x O    38.4405  -16.7924
            30  C1y C    39.8402  -16.7863
            31  C1y C    40.5348  -15.5710
            32  C1y C    39.8297  -14.3618
            33  C1y C    38.4299  -14.3677
            34  O2a O    32.6921  -17.6707
            35  O6a O    26.7525  -18.8825
            36  C1b C    25.5399  -20.9829
            37  C7a C    24.3272  -20.2828
            38  O7a O    23.1144  -20.9829
            39  O6a O    24.3272  -18.8825
            40  C1c C    23.1029  -22.3795
            41  C1c C    21.8844  -23.0696
            42  C6a C    24.3097  -23.0896
            43  O6a O    24.2982  -24.4899
            44  O6a O    25.5282  -22.3995
            45  C6a C    20.6776  -22.3594
            46  O1a O    21.9429  -24.4697
            47  O6a O    20.6191  -20.9591
            48  O6a O    19.4591  -23.0494
            49  O2a O    25.4267  -14.8540
            50  C1y C    24.2136  -15.5535
            51  O2x O    23.0070  -14.8556
            52  C1y C    21.7939  -15.5552
            53  C1y C    21.7932  -16.9555
            54  C1y C    23.0056  -17.6561
            55  C1y C    24.2186  -16.9567
            56  O1a O    25.4325  -17.6550
            57  O1a O    23.0048  -19.0564
            58  O1a O    20.5802  -17.6550
            59  C1b C    20.5817  -14.8544
            60  O7a O    19.3686  -15.5538
            61  C7a C    18.1562  -14.8530
            62  O6a O    18.1571  -13.4527
            63  C2b C    16.9433  -15.5526
            64  C2b C    16.9425  -16.9529
            65  C8y C    15.7294  -17.6524
            66  C8x C    14.5227  -16.9512
            67  C8y C    13.3097  -17.6507
            68  C8y C    13.3090  -19.0510
            69  C8x C    14.5212  -19.7518
            70  C8x C    15.7343  -19.0524
            71  O1a O    12.0959  -19.7506
            72  O1a O    12.0973  -16.9501
            73  O2a O    34.7792  -20.2828
            74  C1y C    35.4793  -21.4955
            75  O2x O    34.7792  -22.7081
            76  C1y C    35.4793  -23.9208
            77  C1y C    36.8796  -23.9208
            78  C1y C    37.5797  -22.7081
            79  C1y C    36.8796  -21.4955
            80  C1b C    34.7792  -25.1335
            81  O1a O    33.3789  -25.1335
            82  O1a O    37.5797  -25.1335
            83  O1a O    38.9800  -22.7081
            84  O7a O    37.5797  -20.2828
            85  C7a C    38.9800  -20.2828
            86  C2b C    39.6802  -21.4955
            87  O6a O    38.9658  -18.8787
            88  C2b C    41.0805  -21.4955
            89  C8y C    41.7806  -22.7081
            90  C8x C    41.0756  -23.9137
            91  C8y C    41.7757  -25.1264
            92  C8y C    43.1760  -25.1264
            93  C8x C    43.8762  -23.9137
            94  C8x C    43.1760  -22.7011
            95  O1a O    43.8762  -26.3392
            96  O1a O    41.0756  -26.3392
            97  O1a O    30.5783  -22.7081
            98  C6a C    40.5457  -17.9959
            99  O6a O    39.8508  -19.2116
            100 O6a O    41.9460  -17.9898
            101 O1a O    41.9351  -15.5649
            102 O1a O    40.5246  -13.1460
            103 O1a O    37.7245  -13.1582
            104 O1a O    27.8580  -19.0556
            105 O1a O    33.3789  -22.7081
BOND        113
            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

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