KEGG   COMPOUND: C16791
Entry
C16791                      Compound                               

Name
Halichondrin B
Formula
C60H86O19
Exact mass
1110.5763
Mol weight
1111.3134
Structure
Other DBs
CAS: 103614-76-2
PubChem: 96023315
ChEBI: 80731
ChEMBL: CHEMBL264124 CHEMBL266877 CHEMBL3037842
NIKKAJI: J1.053.507G
LinkDB
KCF data

ATOM        79
            1   C1y C    20.3120  -18.4647
            2   C1y C    20.3120  -19.8265
            3   C1y C    21.4914  -20.5074
            4   C1x C    22.6708  -19.8265
            5   C1z C    22.6708  -18.4647
            6   O2x O    21.4914  -17.7838
            7   C1x C    19.0169  -18.0439
            8   C1y C    18.2164  -19.1456
            9   O2x O    19.0169  -20.2473
            10  C1c C    17.0219  -19.8265
            11  C1b C    15.8425  -19.1456
            12  C1c C    14.6631  -19.8265
            13  C1b C    13.4838  -19.1456
            14  O1a O    12.3044  -19.8265
            15  O1a O    14.6631  -21.1883
            16  O1a O    17.0181  -21.1881
            17  O2x O    23.8683  -19.1563
            18  C1y C    25.0478  -18.4756
            19  C1y C    25.0479  -17.1138
            20  C1y C    23.8504  -16.4221
            21  C1x C    22.6710  -17.1029
            22  C1x C    26.3429  -18.8966
            23  C1z C    27.1435  -17.7950
            24  O2x O    26.3432  -16.6931
            25  O2x O    27.9306  -18.8789
            26  C1y C    29.2047  -18.4653
            27  C1y C    29.2051  -17.1257
            28  C1x C    27.9312  -16.7114
            29  C1x C    30.3839  -19.1466
            30  C1y C    31.5634  -18.4659
            31  C1y C    31.5638  -17.1263
            32  O2x O    30.3846  -16.4451
            33  O2x O    32.7426  -19.1471
            34  C1y C    33.9222  -18.4665
            35  C1y C    33.9225  -17.1270
            36  C1y C    32.7434  -16.4458
            37  O7a O    35.1183  -16.4373
            38  C7a C    36.2677  -17.1017
            39  C1b C    37.4299  -16.4313
            40  C1y C    38.5846  -17.0986
            41  C1x C    39.7442  -16.4297
            42  C1x C    40.9001  -17.0978
            43  C1y C    40.9001  -18.4596
            44  C1y C    39.7002  -19.1526
            45  C1y C    39.7003  -20.5144
            46  C1y C    40.8797  -21.1952
            47  C1y C    42.0798  -20.5022
            48  O2x O    42.0796  -19.1404
            49  O2x O    38.5210  -21.1954
            50  C1z C    38.5211  -22.5572
            51  C1x C    39.7005  -23.2380
            52  O2x O    40.8798  -22.5570
            53  C1y C    41.7432  -23.2380
            54  C1y C    43.2774  -21.1937
            55  C1b C    37.3235  -23.2491
            56  C1b C    37.3235  -24.6109
            57  C1y C    36.1603  -25.2824
            58  C1x C    36.1603  -26.6442
            59  O2x O    34.9810  -24.6015
            60  C1y C    33.7836  -25.2932
            61  C1b C    32.6036  -24.6123
            62  C2y C    33.7841  -26.6356
            63  C1b C    32.6036  -23.2505
            64  C1y C    33.7830  -22.5696
            65  O2x O    33.7828  -21.1883
            66  C1x C    34.9624  -23.2503
            67  C1y C    36.1418  -22.5693
            68  C2y C    36.1416  -21.1880
            69  C1y C    35.0320  -20.5072
            70  C1b C    34.9704  -19.1507
            71  C2a C    37.1809  -20.5071
            72  C1a C    21.4914  -21.8690
            73  C1a C    23.8506  -15.0601
            74  C1a C    32.7433  -15.0604
            75  O6a O    36.2672  -18.4645
            76  O2x O    38.5846  -18.4604
            77  O2x O    39.7004  -21.8763
            78  C2a C    32.8246  -27.5919
            79  C1a C    36.8541  -23.7116
BOND        93
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     5   4 1 #Down
            5     5   6 1 #Up
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   12  15 1 #Up
            17   10  16 1 #Up
            18    5  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23    5  21 1
            24   18  22 1
            25   23  22 1 #Up
            26   23  24 1 #Down
            27   19  24 1
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   23  28 1
            33   26  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   27  32 1
            38   30  33 1
            39   33  34 1
            40   34  35 1
            41   35  36 1
            42   31  36 1
            43   35  37 1
            44   37  38 1
            45   38  39 1
            46   39  40 1
            47   40  41 1
            48   41  42 1
            49   42  43 1
            50   43  44 1
            51   44  45 1
            52   45  46 1
            53   46  47 1
            54   47  48 1
            55   43  48 1
            56   45  49 1
            57   49  50 1
            58   50  51 1
            59   46  52 1
            60   51  53 1
            61   47  54 1
            62   54  53 1
            63   50  55 1
            64   55  56 1
            65   56  57 1
            66   57  58 1
            67   57  59 1
            68   59  60 1
            69   60  61 1
            70   60  62 1
            71   62  58 1
            72   61  63 1
            73   63  64 1
            74   64  65 1
            75   64  66 1
            76   66  67 1
            77   67  68 1
            78   68  69 1
            79   65  69 1
            80   34  70 1
            81   70  69 1
            82   68  71 2
            83    3  72 1 #Down
            84   20  73 1 #Down
            85   36  74 1 #Down
            86   38  75 2
            87   40  76 1
            88   76  44 1
            89   50  77 1 #Up
            90   54  77 1 #Up
            91   53  52 1
            92   62  78 2
            93   67  79 1 #Down

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