KEGG   COMPOUND: C16769Help
Entry
C16769                      Compound                               

Name
Aplysiatoxin
Formula
C32H47BrO10
Exact mass
670.2353
Mol weight
671.6136
Structure
Mol fileKCF fileDB search
Brite
Natural toxins [BR:br08009]
 Cyanotoxins
  Alkaloids
   Aplysiatoxins
    C16769  Aplysiatoxin
BRITE hierarchy
Other DBs
CAS: 52659-57-1
PubChem: 96023293
ChEBI: 80716
ChEMBL: CHEMBL1256416
NIKKAJI: J9.970H
KCF data Show

ATOM        43
            1   C1z C    26.2577  -18.2498
            2   O2x O    25.1443  -18.8760
            3   C1x C    27.5102  -18.8760
            4   O2x O    28.5539  -18.2498
            5   C1z C    26.2577  -16.8581
            6   C1z C    23.9615  -18.2498
            7   C1y C    27.5102  -20.2676
            8   C1y C    29.8064  -20.2676
            9   C1x C    25.1443  -16.1623
            10  C1a C    27.1622  -15.7450
            11  C1a C    27.6493  -16.8581
            12  C1y C    23.9615  -16.8581
            13  C1x C    22.7786  -18.8760
            14  O1a O    23.9615  -19.7811
            15  C1y C    28.6234  -20.8939
            16  O7x O    26.3272  -20.9636
            17  C1c C    30.9893  -20.8939
            18  C1a C    22.7786  -16.1623
            19  C7x C    22.7786  -20.2676
            20  C1a C    28.6931  -22.2855
            21  C7x C    26.3274  -22.2855
            22  C1b C    32.1026  -20.1980
            23  C1a C    30.9893  -22.2160
            24  O7x O    23.8919  -20.8939
            25  O6a O    21.5957  -20.8939
            26  C1x C    25.0748  -22.9814
            27  O6a O    27.4406  -22.9814
            28  C1b C    33.2855  -20.8939
            29  C1y C    23.8919  -22.2855
            30  C1c C    34.4684  -20.1980
            31  C1c C    22.7786  -22.9814
            32  C8y C    35.6516  -20.8244
            33  O2a O    34.3987  -18.8760
            34  C1a C    21.5957  -22.2855
            35  O1a O    22.7786  -24.3035
            36  C8x C    35.6512  -22.2160
            37  C8y C    36.7647  -20.1980
            38  C1a C    35.5816  -18.1801
            39  C8y C    36.7647  -22.8422
            40  C8x C    37.9476  -20.8244
            41  C8x C    37.9476  -22.1464
            42  O1a O    36.7647  -24.2338
            43  X   Br   36.7647  -18.8065
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     8   4 1
            8     5   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15    7  16 1
            16    8  17 1
            17   12  18 1 #Down
            18   13  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   17  22 1
            22   17  23 1 #Down
            23   19  24 1
            24   19  25 2
            25   21  26 1
            26   21  27 2
            27   22  28 1
            28   29  24 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Down
            33   31  34 1
            34   31  35 1 #Down
            35   32  36 1
            36   32  37 2
            37   33  38 1
            38   36  39 2
            39   37  40 1
            40   39  41 1
            41   39  42 1
            42    8  15 1
            43    9  12 1
            44   26  29 1
            45   40  41 2
            46   37  43 1

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