KEGG   COMPOUND: C05371
Entry
C05371                      Compound                               
Name
Microcystin LR;
Microcystin-LR
Formula
C49H74N10O12
Exact mass
994.5488
Mol weight
995.17
Structure
Sequence
0 Phenylacetate  1 Mtd  2 Mtd  3 Mae  4 Mtn  5 D-Glu  6 Ala
7 D-Ala  8 Leu  9 D-Asp  10 Arg  (Cyclization: 5-10)
  Gene
[1] 0-1 mcyG [UP:Q7WRJ0]; 2-3 mcyD [UP:Q7WRN5]; 4-5 McyE [UP:
    Q7WRI6]; 6-7 mcyA [UP:Q8GFI8]; 8-9 mcyB [UP:Q7WRQ4]; 10 mcyC
    [UP:Q7WRJ5]
[2] 0-1 mcyG [UP:Q8G985]; 2-3 mcyD [UP:Q8G987]; 4-5 mcyE
    [UP:Q8G986]; 6-7 McyA [UP:Q8G983]; 8-9 McyB [UP:Q8G982];
    10 McyC [UP:Q8G981]
[3] 0-1 mcyG [UP:Q9RNB5]; 2-3 mcyD [UP:Q9RNB2]; 4-5 mcyE
    [UP:Q9RNB3]; 6-7 McyA [UP:Q9RNB1]; 8-9 McyB [UP:Q9RNB0];
    10 McyC [UP:Q9RNA9]
  Organism
[1] Anabaena circinalis 90
[2] Oscillatoria agardhii (Planktothrix agardhii)
[3] Microcystis aeruginosa
  Type
PKNRP
Comment
6 Ala is modified by N-methyldehydro. (i.e. N-Methyldehydroalanine, Mdha)
9 D-Asp is modified by erythro-beta-methyl. (i.e. D-erythro-beta-Methylaspartic acid, D-MeAsp)
Pathway
map01054  Nonribosomal peptide structures
map04976  Bile secretion
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK14 Non-ribosomal peptide/polyketide hybrids
   C05371  Microcystin LR
Natural toxins [BR:br08009]
 Cyanotoxins
  Peptides
   Microcystins
    C05371  Microcystin LR
Other DBs
CAS: 101043-37-2
PubChem: 7745
LinkDB
KCF data

ATOM        71
            1   C1c C    38.4227  -17.3464
            2   C1b C    39.6223  -18.0326
            3   C1c C    39.6254  -19.4101
            4   C1a C    40.8181  -20.0963
            5   C1a C    38.4287  -20.1015
            6   C8x C    16.8647  -13.3041
            7   C8x C    15.6809  -14.0359
            8   C8x C    15.7242  -15.4294
            9   C8x C    16.9475  -16.0850
            10  C8y C    18.1313  -15.3535
            11  C8x C    18.0917  -13.9659
            12  C1b C    19.3155  -16.0348
            13  C1c C    20.5032  -15.3460
            14  C1c C    21.6981  -16.0277
            15  C2b C    22.8858  -15.3390
            16  C2c C    24.0737  -16.0208
            17  C2b C    25.2685  -15.3319
            18  C2b C    26.4563  -16.0137
            19  C1c C    27.6442  -15.3249
            20  N1b N    28.8319  -16.0066
            21  O2a O    20.5001  -13.9684
            22  C1a C    21.7011  -17.4053
            23  C1a C    24.0767  -17.3982
            24  C1c C    27.6411  -13.9473
            25  C5a C    28.8307  -13.2559
            26  C5a C    28.8364  -17.3842
            27  C1c C    30.0368  -18.0691
            28  O5a O    27.6476  -18.0768
            29  C1b C    30.0412  -19.4467
            30  N1b N    31.2257  -17.3765
            31  C1b C    28.8452  -20.1393
            32  C1b C    28.8498  -21.5170
            33  N1b N    27.6609  -22.2096
            34  C2c C    27.6653  -23.5872
            35  N2a N    26.4764  -24.2798
            36  N1a N    28.8585  -24.2721
            37  C5a C    32.4191  -18.0615
            38  C1c C    33.6149  -17.3689
            39  O5a O    32.4235  -19.4390
            40  C1c C    34.8083  -18.0537
            41  C1a C    33.6105  -15.9912
            42  C6a C    34.8127  -19.4314
            43  O6a O    36.0061  -20.1162
            44  O6a O    33.6238  -20.1240
            45  C1a C    21.6968  -13.2770
            46  N1b N    36.0115  -17.3545
            47  C5a C    37.2186  -18.0468
            48  O5a O    37.2227  -19.4384
            49  N1b N    39.6549  -15.7591
            50  C1a C    26.4340  -13.2545
            51  O5a O    30.0380  -13.9482
            52  N1b N    28.8266  -11.8643
            53  C1c C    30.0299  -11.1649
            54  C6a C    30.0258   -9.7733
            55  C1b C    31.2287  -11.8528
            56  C1b C    32.4306  -11.1570
            57  C5a C    33.6324  -11.8459
            58  N1c N    34.8343  -11.1501
            59  C2c C    36.0361  -11.8388
            60  C5a C    37.2380  -11.1430
            61  N1b N    38.4399  -11.8317
            62  O5a O    33.5655  -13.2375
            63  C1a C    34.8312   -9.7584
            64  C2a C    36.0392  -13.2304
            65  O5a O    37.2350   -9.7513
            66  C1c C    38.4429  -13.2233
            67  C1a C    37.4640  -14.4208
            68  C5a C    39.6497  -13.9166
            69  O5a O    40.8532  -13.2181
            70  O6a O    31.2289   -9.0741
            71  O6a O    28.8185   -9.0810
BOND        72
            1     8   9 2
            2    30  37 1
            3    18  19 1
            4    37  38 1
            5     9  10 1
            6    37  39 2
            7    19  20 1
            8    38  40 1
            9    10  11 2
            10   38  41 1 #Up
            11   13  21 1 #Down
            12   40  42 1 #Up
            13   11   6 1
            14   42  43 1
            15   14  22 1 #Down
            16   42  44 2
            17    1   2 1 #Up
            18   21  45 1
            19   16  23 1
            20   10  12 1
            21   40  46 1
            22   19  24 1
            23   46  47 1
            24   47   1 1
            25    3   4 1
            26   47  48 2
            27   24  25 1
            28    1  49 1
            29   12  13 1
            30   24  50 1 #Down
            31   20  26 1
            32   25  51 2
            33   25  52 1
            34   26  27 1
            35   52  53 1
            36   13  14 1
            37   53  54 1 #Up
            38   26  28 2
            39   53  55 1
            40    3   5 1
            41   55  56 1
            42   27  29 1 #Up
            43   56  57 1
            44   14  15 1
            45   57  58 1
            46   27  30 1
            47   58  59 1
            48    2   3 1
            49   59  60 1
            50   29  31 1
            51   60  61 1
            52   15  16 2
            53   57  62 2
            54   31  32 1
            55   58  63 1
            56    6   7 2
            57   59  64 2
            58   32  33 1
            59   60  65 2
            60   16  17 1
            61   61  66 1
            62   33  34 1
            63   66  67 1 #Up
            64    7   8 1
            65   66  68 1
            66   68  49 1
            67   34  35 2
            68   68  69 2
            69   17  18 2
            70   54  70 1
            71   34  36 1
            72   54  71 2

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