KEGG   COMPOUND: C16302
Entry
C16302                      Compound                               
Name
Ternatin A1
Formula
C96H107O53
Exact mass
2107.5678
Mol weight
2108.845
Structure
Reaction
Pathway
map00942  Anthocyanin biosynthesis
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK12 Flavonoids
   PK1201 Anthocyanidins
    C16302  Ternatin A1
Phytochemical compounds [BR:br08003]
 Flavonoids
  Flavonoids
   Anthocyanidins and anthocyanins
    C16302  Ternatin A1
Glycosides [BR:br08021]
 O-glycosides
  Anthocyanin glycosides
   Glycosylated delphinidin
    C16302  Ternatin A1
Other DBs
PubChem: 47205610
ChEBI: 80436
NIKKAJI: J1.379.217H
LinkDB
KCF data

ATOM        149
            1   C8y C    20.0900  -34.7900
            2   C8x C    20.0900  -36.1900
            3   C8y C    21.2800  -36.8900
            4   C8y C    22.5400  -36.1900
            5   C8y C    22.5400  -34.7900
            6   C8x C    21.2800  -34.0900
            7   C8x C    23.7300  -36.8900
            8   C8y C    24.9200  -36.1900
            9   C8y C    24.9200  -34.7900
            10  O2x O    23.7300  -34.0900 #+
            11  C8y C    26.1100  -34.0900
            12  C8x C    27.3000  -34.7900
            13  C8y C    28.5600  -34.0900
            14  C8y C    28.5600  -32.6900
            15  C8y C    27.3700  -31.9900
            16  C8x C    26.1100  -32.6900
            17  O2a O    27.3700  -30.5900
            18  O1a O    29.7500  -31.9900
            19  O2a O    29.7500  -34.7900
            20  O1a O    21.2800  -38.2900
            21  O1a O    18.9000  -34.0900
            22  O2a O    26.1100  -36.8900
            23  C1y C    26.1100  -38.2900
            24  C1y C    24.9200  -38.9900
            25  C1y C    24.9200  -40.3900
            26  C1y C    26.1100  -41.0900
            27  C1y C    27.3700  -40.3900
            28  O2x O    27.3700  -38.9900
            29  O1a O    23.7300  -38.2900
            30  O1a O    23.7300  -41.0900
            31  O1a O    26.1100  -42.4900
            32  C1b C    28.5600  -41.0900
            33  O7a O    29.7500  -40.3900
            34  C7a C    30.9400  -41.0900
            35  C1b C    32.1300  -40.3900
            36  O6a O    30.9400  -42.4900
            37  C6a C    33.3200  -41.0900
            38  O6a O    34.5100  -40.3900
            39  O6a O    33.3200  -42.4900
            40  C1y C    30.9400  -35.4900
            41  C1y C    30.9400  -36.8900
            42  C1y C    32.2000  -37.5900
            43  C1y C    33.3900  -36.8900
            44  C1y C    33.3900  -35.4900
            45  O2x O    32.2000  -34.7900
            46  O1a O    29.7500  -37.5900
            47  O1a O    32.2000  -38.9900
            48  O1a O    34.5800  -37.5900
            49  C1b C    34.5800  -34.7900
            50  O7a O    35.7700  -35.4900
            51  C7a C    36.9600  -34.7900
            52  C2b C    38.2200  -35.4900
            53  C2b C    39.4100  -34.7900
            54  C8y C    40.6000  -35.4900
            55  O6a O    36.9600  -33.3900
            56  C8x C    40.6000  -36.8900
            57  C8x C    41.8600  -37.5900
            58  C8y C    43.0500  -36.8900
            59  C8x C    43.0500  -35.4900
            60  C8x C    41.8600  -34.7900
            61  O2a O    44.2400  -37.5900
            62  C1y C    45.4300  -36.8900
            63  O2x O    46.6200  -37.5900
            64  C1y C    47.8800  -36.8900
            65  C1y C    47.8800  -35.4900
            66  C1y C    46.6200  -34.7900
            67  C1y C    45.4300  -35.4900
            68  C1b C    49.1400  -37.5900
            69  O7a O    50.3300  -36.8200
            70  O1a O    49.0700  -34.7200
            71  O1a O    46.6200  -33.3900
            72  O1a O    44.2400  -34.7900
            73  C7a C    51.5200  -37.5200
            74  C2b C    52.7800  -36.8200
            75  C2b C    53.9700  -37.5200
            76  C8y C    55.1600  -36.8200
            77  O6a O    51.5200  -38.9200
            78  C8x C    55.1600  -35.4200
            79  C8x C    56.3500  -37.5200
            80  C8x C    57.6100  -36.8200
            81  C8y C    57.6100  -35.4200
            82  C8x C    56.3500  -34.7200
            83  O2a O    58.8166  -34.7100
            84  C1y C    60.0263  -35.3953
            85  C1y C    60.0374  -36.8198
            86  C1y C    61.2552  -37.5104
            87  C1y C    62.4622  -36.8010
            88  C1y C    62.4511  -35.3766
            89  O2x O    61.2333  -34.6860
            90  C1b C    63.6612  -34.6654
            91  O1a O    64.8487  -35.3390
            92  O1a O    63.6710  -37.4868
            93  O1a O    61.2662  -38.9199
            94  O1a O    58.8473  -37.5195
            95  C1y C    26.1576  -29.8900
            96  O2x O    26.1576  -28.4902
            97  C1y C    24.9451  -27.7902
            98  C1y C    23.7327  -28.4902
            99  C1y C    23.7327  -29.8900
            100 C1y C    24.9451  -30.5900
            101 C1b C    24.9451  -26.3902
            102 O7a O    26.1387  -25.7009
            103 O1a O    22.5182  -27.7890
            104 O1a O    22.5182  -30.5912
            105 O1a O    24.9451  -31.9898
            106 C7a C    27.3224  -26.3900
            107 C2b C    28.5349  -25.6900
            108 C2b C    29.7473  -26.3900
            109 C8y C    30.9597  -25.6900
            110 O6a O    27.3199  -27.7899
            111 C8x C    32.1573  -26.3815
            112 C8x C    33.3698  -25.6816
            113 C8y C    33.3699  -24.2816
            114 C8x C    32.1724  -23.5901
            115 C8x C    30.9599  -24.2900
            116 O2a O    34.5937  -23.5750
            117 C1y C    35.8022  -24.2728
            118 C1y C    35.8026  -25.6896
            119 C1y C    37.0152  -26.3893
            120 C1y C    38.2274  -25.6890
            121 C1y C    38.2271  -24.2722
            122 O2x O    37.0145  -23.5725
            123 C1b C    39.4263  -23.5795
            124 O7a O    40.6310  -24.2749
            125 O1a O    39.4349  -26.3857
            126 O1a O    37.0155  -27.7899
            127 O1a O    34.5660  -26.4044
            128 C7a C    41.8124  -23.5900
            129 C2b C    43.0249  -24.2900
            130 C2b C    44.2373  -23.5900
            131 C8y C    45.4497  -24.2900
            132 O6a O    41.8112  -22.1902
            133 C8x C    45.4497  -25.6899
            134 C8x C    46.6622  -26.3899
            135 C8y C    47.8746  -25.6899
            136 C8x C    47.8746  -24.2900
            137 C8x C    46.6622  -23.5900
            138 O2a O    49.0911  -26.3922
            139 C1y C    50.2886  -25.7007
            140 O2x O    51.4749  -26.3856
            141 C1y C    52.6874  -25.6856
            142 C1y C    52.6873  -24.2856
            143 C1y C    51.5010  -23.6007
            144 C1y C    50.2885  -24.3007
            145 O1a O    51.5008  -22.1901
            146 C1b C    53.9186  -26.3966
            147 O1a O    53.9147  -23.5767
            148 O1a O    49.0501  -23.5856
            149 O1a O    55.1198  -25.7030
BOND        162
            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     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   15  17 1
            20   14  18 1
            21   13  19 1
            22    3  20 1
            23    1  21 1
            24    8  22 1
            25   23  22 1 #Down
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
            32   24  29 1 #Up
            33   25  30 1 #Down
            34   26  31 1 #Up
            35   27  32 1 #Down
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   34  36 2
            40   35  37 1
            41   37  38 1
            42   37  39 2
            43   40  19 1 #Down
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   40  45 1
            50   41  46 1 #Up
            51   42  47 1 #Down
            52   43  48 1 #Up
            53   44  49 1 #Down
            54   49  50 1
            55   50  51 1
            56   51  52 1
            57   52  53 2
            58   53  54 1
            59   51  55 2
            60   54  56 2
            61   56  57 1
            62   57  58 2
            63   58  59 1
            64   59  60 2
            65   54  60 1
            66   58  61 1
            67   62  61 1 #Up
            68   62  63 1
            69   63  64 1
            70   64  65 1
            71   65  66 1
            72   66  67 1
            73   62  67 1
            74   64  68 1 #Up
            75   68  69 1
            76   65  70 1 #Down
            77   66  71 1 #Up
            78   67  72 1 #Down
            79   69  73 1
            80   73  74 1
            81   74  75 2
            82   75  76 1
            83   73  77 2
            84   78  76 2
            85   76  79 1
            86   79  80 2
            87   80  81 1
            88   81  82 2
            89   78  82 1
            90   81  83 1
            91   84  83 1 #Down
            92   84  85 1
            93   85  86 1
            94   86  87 1
            95   87  88 1
            96   88  89 1
            97   84  89 1
            98   88  90 1 #Down
            99   90  91 1
            100  87  92 1 #Up
            101  86  93 1 #Down
            102  85  94 1 #Up
            103  95  17 1 #Up
            104  95  96 1
            105  96  97 1
            106  97  98 1
            107  98  99 1
            108  99 100 1
            109  95 100 1
            110  97 101 1 #Up
            111 101 102 1
            112  98 103 1 #Down
            113  99 104 1 #Up
            114 100 105 1 #Down
            115 102 106 1
            116 106 107 1
            117 107 108 2
            118 108 109 1
            119 106 110 2
            120 109 111 2
            121 111 112 1
            122 112 113 2
            123 113 114 1
            124 114 115 2
            125 109 115 1
            126 113 116 1
            127 117 116 1 #Down
            128 117 118 1
            129 118 119 1
            130 119 120 1
            131 120 121 1
            132 121 122 1
            133 117 122 1
            134 121 123 1 #Down
            135 123 124 1
            136 120 125 1 #Up
            137 119 126 1 #Down
            138 118 127 1 #Up
            139 124 128 1
            140 128 129 1
            141 129 130 2
            142 130 131 1
            143 128 132 2
            144 131 133 2
            145 133 134 1
            146 134 135 2
            147 135 136 1
            148 136 137 2
            149 131 137 1
            150 135 138 1
            151 139 138 1 #Up
            152 139 140 1
            153 140 141 1
            154 141 142 1
            155 142 143 1
            156 143 144 1
            157 139 144 1
            158 143 145 1 #Up
            159 141 146 1 #Up
            160 142 147 1 #Down
            161 144 148 1 #Down
            162 146 149 1

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