KEGG   COMPOUND: C16857Help
Entry
C16857                      Compound                               

Name
Brevetoxin B
Formula
C50H70O14
Exact mass
894.4766
Mol weight
895.0824
Structure
Mol fileKCF fileDB search
Brite
Natural toxins [BR:br08009]
 Marine biotoxins
  Neurotoxic Shellfish Poison; NSP
   Cyclic polyethers
    C16857  Brevetoxin B
BRITE hierarchy
Other DBs
CAS: 79580-28-2
PubChem: 96023378
ChEBI: 80770
ChEMBL: CHEMBL413858
KNApSAcK: C00042301
NIKKAJI: J391.559J
KCF data Show

ATOM        64
            1   C1y C    22.6621  -22.2735
            2   O2x O    23.7443  -21.4088
            3   C1y C    25.7072  -22.9473
            4   C1y C    22.6721  -23.6715
            5   C1y C    25.1199  -24.2090
            6   C1x C    23.7664  -24.5277
            7   C1y C    25.1355  -21.6077
            8   C1x C    25.7574  -20.3700
            9   C1y C    28.1770  -22.3394
            10  O2x O    27.0804  -23.1946
            11  C1x C    27.1565  -20.1464
            12  O2x O    34.0232  -19.5276
            13  C1y C    35.4380  -19.5259
            14  C1y C    36.5385  -20.4829
            15  C2x C    36.5402  -21.8978
            16  C2x C    35.5831  -22.9983
            17  C1x C    34.1682  -22.9999
            18  C1y C    33.0688  -20.6451
            19  C1z C    33.0705  -22.0599
            20  O2x O    37.7980  -20.0746
            21  C1y C    38.0971  -18.7092
            22  C1y C    37.0666  -17.7521
            23  C1x C    35.7371  -18.1605
            24  C1x C    39.4266  -18.3008
            25  C1y C    39.7931  -16.9184
            26  C1z C    38.6952  -15.9784
            27  O2x O    37.3657  -16.3867
            28  O2x O    41.1056  -16.4427
            29  C1y C    41.4046  -15.0773
            30  C1x C    40.3912  -14.1876
            31  C1y C    39.0617  -14.5960
            32  O1a O    37.9638  -13.6559
            33  C1b C    42.7342  -14.6691
            34  C2c C    43.8320  -15.6090
            35  C2a C    45.1616  -15.2006
            36  C4a C    43.4827  -17.0589
            37  O4a O    42.1531  -17.4671
            38  C1a C    37.7151  -14.9370
            39  C1x C    31.7622  -20.0123
            40  C1z C    30.6658  -20.7668
            41  C1y C    30.6674  -22.1816
            42  O2x O    31.9041  -22.8144
            43  O2x O    29.3592  -20.1341
            44  C1z C    28.1929  -20.8886
            45  C1x C    29.5012  -22.9362
            46  C1x C    21.4543  -21.5875
            47  C1z C    20.3262  -22.2906
            48  C1y C    20.2662  -23.6886
            49  O2x O    21.4740  -24.3745
            50  O2x O    19.0483  -21.6047
            51  C1y C    17.8503  -22.3078
            52  C1y C    17.8603  -23.7058
            53  C1x C    19.0681  -24.3917
            54  C2y C    16.6423  -21.6217
            55  C2x C    15.4444  -22.3249
            56  C7x C    15.4543  -23.7229
            57  O7x O    16.6621  -24.4088
            58  O6a O    14.2409  -24.4350
            59  C1a C    16.6512  -20.0471
            60  C1a C    33.0514  -23.4489
            61  C1a C    20.2753  -20.9016
            62  C1a C    28.2119  -19.4996
            63  C1a C    30.6149  -19.3778
            64  C1a C    25.9926  -25.2813
BOND        74
            1     1   4 1
            2     3   5 1
            3     4   6 1
            4     1   2 1
            5     5   6 1
            6     7   8 1
            7     9  10 1
            8     8  11 1
            9    13  12 1
            10   13  14 1
            11   14  15 1
            12   15  16 2
            13   16  17 1
            14   18  12 1
            15   17  19 1
            16   18  19 1
            17   14  20 1
            18   21  20 1
            19   21  22 1
            20   22  23 1
            21   13  23 1
            22   21  24 1
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   22  27 1
            27   25  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   26  31 1
            32   31  32 1 #Up
            33   29  33 1
            34   33  34 1
            35   34  35 2
            36   34  36 1
            37   36  37 2
            38   26  38 1 #Down
            39   18  39 1
            40   39  40 1
            41   40  41 1
            42   41  42 1
            43   19  42 1
            44   40  43 1
            45   43  44 1
            46   41  45 1
            47   11  44 1
            48    9  45 1
            49   44   9 1
            50    2   7 1
            51    7   3 1
            52    3  10 1
            53    1  46 1
            54   46  47 1
            55   47  48 1
            56   48  49 1
            57    4  49 1
            58   47  50 1
            59   50  51 1
            60   51  52 1
            61   52  53 1
            62   48  53 1
            63   51  54 1
            64   54  55 2
            65   55  56 1
            66   56  57 1
            67   52  57 1
            68   56  58 2
            69   54  59 1
            70   19  60 1 #Up
            71   47  61 1 #Down
            72   44  62 1 #Down
            73   40  63 1 #Down
            74    5  64 1 #Down

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