COMPOUND: C19995


Entry
C19995                      Compound                               
Name
Microcystin RR
Formula
C49H75N13O12
Exact mass
1037.5658
Mol weight
1038.1997
Structure
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK14 Non-ribosomal peptide/polyketide hybrids
   C19995  Microcystin RR
Natural toxins [BR:br08009]
 Cyanotoxins
  Peptides
   Microcystins
    C19995  Microcystin RR
Other DBs
CAS: 111755-37-4
PubChem: 135626461
KCF data

ATOM        74
            1   C5a C    25.8300  -17.4300
            2   N1b N    25.8300  -18.8300
            3   C5a C    27.0424  -19.5300
            4   C1c C    28.2549  -18.8300
            5   C1c C    28.2549  -17.4300
            6   N1b N    27.0424  -16.7300
            7   C1c C    24.6176  -16.7300
            8   N1b N    23.4051  -17.4300
            9   C1b C    23.4051  -18.8300
            10  C1c C    24.6176  -19.5300
            11  C5a C    22.1927  -16.7300
            12  C1c C    20.9803  -17.4300
            13  C5a C    20.9803  -18.8300
            14  C1b C    22.1927  -19.5300
            15  C1c C    19.7678  -16.7300
            16  N1b N    18.5554  -17.4300
            17  C2c C    18.5554  -18.8300
            18  N1c N    19.7678  -19.5300
            19  C5a C    17.3430  -16.7300
            20  C1c C    16.1305  -17.4300
            21  N1b N    16.1305  -18.8300
            22  C5a C    17.3430  -19.5300
            23  N1b N    14.7990  -16.9974
            24  C5a C    13.9761  -18.1300
            25  C1c C    14.7990  -19.2626
            26  C2b C    29.4860  -16.7190
            27  C2b C    30.6824  -17.4300
            28  C2c C    31.8949  -16.7300
            29  C2b C    33.1073  -17.4300
            30  C1c C    34.3197  -16.7300
            31  C1c C    35.5322  -17.4300
            32  C1b C    36.7446  -16.7300
            33  C1a C    31.8949  -15.3302
            34  O2a O    35.5322  -18.8297
            35  C1a C    34.3197  -15.3301
            36  C8y C    37.9611  -17.4323
            37  C8x C    37.9610  -18.8298
            38  C8x C    39.1734  -19.5299
            39  C8x C    40.3859  -18.8299
            40  C8x C    40.3860  -17.4324
            41  C8x C    39.1735  -16.7324
            42  C1a C    36.7654  -19.5420
            43  C1a C    29.4860  -19.5410
            44  O5a O    27.0424  -20.9298
            45  C6a C    24.6176  -20.9298
            46  C1b C    24.6176  -15.3302
            47  O5a O    25.8300  -16.0300
            48  O6a O    25.8468  -21.6397
            49  O5a O    22.1927  -15.4700
            50  C6a C    19.7678  -15.3303
            51  O6a O    18.5346  -14.6180
            52  O5a O    17.3430  -15.3301
            53  O5a O    12.6000  -18.1300
            54  O5a O    17.3430  -20.9299
            55  O5a O    20.9803  -20.2300
            56  C2a C    18.5554  -20.2300
            57  O6a O    23.4219  -21.6202
            58  O6a O    20.9594  -14.6422
            59  C1b C    23.4249  -14.6347
            60  C1b C    23.4194  -13.2347
            61  N1b N    22.2043  -12.5394
            62  C2c C    22.1989  -11.1394
            63  N1a N    20.9837  -10.4441
            64  N2a N    23.4060  -10.4362
            65  C1a C    20.6079  -18.3400
            66  C1b C    16.1305  -16.0300
            67  C1b C    14.8886  -15.3282
            68  C1b C    14.8907  -13.9282
            69  N1b N    13.6794  -13.2263
            70  C2c C    13.6815  -11.8264
            71  N1a N    12.4701  -11.1245
            72  N2a N    14.8696  -11.1426
            73  C1a C    14.3673  -20.5908
            74  C1a C    19.7678  -20.9300
BOND        75
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     1   6 1
            6     1   7 1
            7     7   8 1
            8     9  10 1
            9     2  10 1
            10    8  11 1
            11   11  12 1
            12   13  14 1
            13    9  14 1
            14   12  15 1
            15   15  16 1
            16   17  18 1
            17   13  18 1
            18   16  19 1
            19   19  20 1
            20   21  22 1
            21   17  22 1
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   21  25 1
            26    5  26 1 #Up
            27   26  27 2
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   28  33 1
            34   31  34 1 #Down
            35   30  35 1 #Down
            36   32  36 1
            37   36  37 2
            38   37  38 1
            39   38  39 2
            40   39  40 1
            41   40  41 2
            42   36  41 1
            43   34  42 1
            44    4  43 1 #Down
            45    3  44 2
            46   10  45 1 #Up
            47    7  46 1 #Up
            48    1  47 2
            49   45  48 2
            50   11  49 2
            51   15  50 1 #Up
            52   50  51 2
            53   19  52 2
            54   24  53 2
            55   22  54 2
            56   13  55 2
            57   17  56 2
            58   45  57 1
            59   50  58 1
            60   46  59 1
            61   59  60 1
            62   60  61 1
            63   61  62 1
            64   62  63 1
            65   62  64 2
            66   12  65 1 #Up
            67   20  66 1 #Down
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   69  70 1
            72   70  71 1
            73   70  72 2
            74   25  73 1 #Down
            75   18  74 1

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