KEGG   COMPOUND: C16761
Entry
C16761                      Compound                               
Name
Neosurugatoxin
Formula
C30H34BrN5O15
Exact mass
783.1235
Mol weight
784.5195
Structure
Brite
Natural toxins [BR:br08009]
 Marine biotoxins
  Others
   Others
    C16761  Neosurugatoxin
Other DBs
CAS: 80680-43-9
PubChem: 96023285
ChEBI: 80710
NIKKAJI: J342.172D
LinkDB
KCF data

ATOM        51
            1   C1y C    27.5800  -23.5900
            2   C1x C    28.6300  -22.7500
            3   N1x N    30.0300  -23.0300
            4   C8y C    30.5900  -24.2900
            5   C2y C    27.5800  -24.9900
            6   C8y C    30.0300  -25.5500
            7   N2x N    28.6300  -25.8300
            8   C1y C    26.2500  -23.1700
            9   C1z C    25.4100  -24.2900
            10  C1z C    26.2500  -25.4100
            11  C8y C    24.5700  -23.1700
            12  C8y C    23.3100  -23.5900
            13  N1x N    23.3100  -24.9900
            14  C5x C    24.5700  -25.4100
            15  C8x C    24.9200  -21.8400
            16  C8x C    23.8700  -20.8600
            17  C8y C    22.5400  -21.2800
            18  C8x C    22.2600  -22.6800
            19  O5x O    24.5700  -26.6000
            20  C7a C    26.1100  -20.9300
            21  O7a O    24.8500  -20.3000
            22  O6a O    27.2300  -20.1600
            23  C1y C    24.8500  -18.9000
            24  C1y C    26.0400  -18.2000
            25  C1y C    26.0400  -16.8000
            26  C1y C    24.8500  -16.1000
            27  C1y C    23.6600  -16.8000
            28  C1y C    23.6600  -18.2000
            29  O2a O    27.2300  -18.9000
            30  O1a O    22.4700  -18.9000
            31  O1a O    22.4700  -16.1000
            32  O1a O    24.8500  -14.7000
            33  X   Br   21.4900  -20.3700
            34  C1a C    25.8300  -26.7400
            35  O1a O    26.9500  -26.6000
            36  O1a O    27.2300  -16.1000
            37  C1y C    28.4200  -18.2000
            38  C1y C    29.6100  -18.9000
            39  C1y C    30.8700  -18.2000
            40  C1y C    30.8700  -16.8000
            41  C1x C    29.6800  -16.1000
            42  O2x O    28.4200  -16.8000
            43  O1a O    32.0600  -16.1000
            44  O1a O    32.0600  -18.9000
            45  O1a O    29.6100  -20.3000
            46  C8y C    30.7300  -26.7400
            47  N4x N    32.1300  -26.7400
            48  C8y C    32.8300  -25.5500
            49  N4x N    32.1300  -24.2900
            50  O5x O    34.2299  -25.5672
            51  O5x O    30.0349  -27.9553
BOND        57
            1     3   4 1
            2     1   5 1
            3     4   6 2
            4     2   3 1
            5     5   7 2
            6     1   2 1
            7     6   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   11  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   12  18 2
            20    9  11 1 #Down
            21    9  14 1 #Up
            22   14  19 2
            23    8  20 1 #Up
            24   20  21 1
            25   20  22 2
            26   23  21 1 #Down
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   23  28 1
            33   24  29 1 #Up
            34   28  30 1 #Up
            35   27  31 1 #Up
            36   26  32 1 #Up
            37   17  33 1
            38   10  34 1
            39   10  35 1 #Up
            40   25  36 1 #Down
            41   37  29 1 #Down
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   40  41 1
            46   41  42 1
            47   37  42 1
            48   40  43 1 #Up
            49   39  44 1 #Down
            50   38  45 1 #Up
            51   46  47 1
            52   47  48 1
            53   48  49 1
            54   49   4 1
            55   46   6 1
            56   48  50 2
            57   46  51 2

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