KEGG   COMPOUND: C15713Help
Entry
C15713            PKNRP     Compound                               
Name
Nodularin
Formula
C41H60N8O10
Exact mass
824.4432
Mol weight
824.9627
Structure
Mol fileKCF fileDB searchJmolKegDraw
Sequence
0 Phenylacetate  1 Mtd  2 Mtd  3 Maa  4 Mtn  5 D-Glu  6 MeDhb
7 D-MeAsp  8 Arg  (Cyclization: 5-8)
  Gene
0-1 NdaC [UP:Q847C6]; 2-3 NdaD [UP:Q847C5]; 4-5 NdaF [UP:Q847C3];
6-7 NdaA [UP:Q847C7]; 8 NdaB [UP:Q847C8]
  Organism
Nodularia spumigena [TAX:70799]
Comment
6 MeDhb, N-methyldehydrobutyrine is modified from L-Thr by methylation(NdaA [UP:Q847C7]) and dehydration(NdaH [UP:Q847C1])
7 D-MeAsp is D-erythro-beta-methylaspartic acid
Source: Nodularia [TAX:159191]
Brite
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C15713  Nodularin
Natural toxins [BR:br08009]
 Cyanotoxins
  Peptides
   Others
    C15713  Nodularin
BRITE hierarchy
Other DBs
CAS: 
118399-22-7
PubChem: 
NIKKAJI: 
KCF data Show

ATOM        59
            1   N1x N    34.8600  -14.7000
            2   C5x C    34.8600  -16.1000
            3   C1y C    36.0500  -16.8000
            4   N1x N    37.3100  -16.1000
            5   C5x C    38.5000  -16.8000
            6   C1y C    39.6900  -16.1000
            7   C1y C    40.9500  -16.8000
            8   N1x N    42.1400  -16.1000
            9   C5x C    42.1400  -14.7000
            10  N1x N    36.0500  -12.6000
            11  C5x C    34.8600  -11.9000
            12  C1y C    33.6700  -12.6000
            13  C1y C    33.6700  -14.0000
            14  C1x C    38.5000  -12.6000
            15  C1y C    37.3100  -11.9000
            16  C5x C    40.9500  -12.6000
            17  C1x C    39.6900  -11.9000
            18  C2y C    43.1900  -13.7200
            19  N1y N    42.5600  -12.4600
            20  C2b C    44.5679  -13.9680
            21  C1a C    45.4650  -12.9071
            22  C6a C    40.9672  -18.1999
            23  O6a O    42.1751  -18.8776
            24  O6a O    39.7508  -18.9224
            25  C1a C    39.6728  -14.7001
            26  O5x O    38.5000  -18.2000
            27  C1b C    36.0328  -18.1999
            28  C1b C    34.8249  -18.8776
            29  C1b C    34.8249  -20.2776
            30  N1b N    33.5766  -20.9983
            31  C2c C    33.5766  -22.3983
            32  N2a N    32.3811  -23.0887
            33  N1a N    34.8072  -23.1089
            34  C2b C    32.4547  -14.6951
            35  C2b C    31.2663  -14.0023
            36  C2c C    30.0699  -14.6865
            37  C2b C    28.8887  -13.9981
            38  C1c C    27.6887  -14.6845
            39  C1c C    26.5092  -13.9971
            40  C1b C    25.3085  -14.6841
            41  O2a O    26.5149  -12.6001
            42  C1a C    27.7415  -11.8984
            43  C8y C    24.1293  -13.9970
            44  C8x C    24.1349  -12.6001
            45  C8x C    22.9253  -11.8952
            46  C8x C    21.7101  -12.5904
            47  C8x C    21.7045  -13.9873
            48  C8x C    22.9141  -14.6921
            49  C1a C    27.6887  -16.0845
            50  C1a C    30.0699  -16.0865
            51  O5x O    34.8600  -10.5000
            52  C6a C    37.3272  -10.5001
            53  C1a C    32.4547  -11.9049
            54  O6a O    38.5351   -9.8224
            55  O6a O    36.1108   -9.7776
            56  O5x O    40.8560  -14.1420
            57  O5x O    39.7376  -13.3000
            58  C1a C    43.2437  -11.2383
            59  O5x O    33.6447  -16.7951
BOND        60
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12    1  13 1
            13   14  15 1
            14   15  10 1
            15   16  17 1
            16   14  17 1
            17   18  19 1
            18   16  19 1
            19   18   9 1
            20   18  20 2
            21   20  21 1
            22    7  22 1 #Up
            23   22  23 1
            24   22  24 2
            25    6  25 1 #Up
            26    5  26 2
            27    3  27 1 #Up
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 2
            33   31  33 1
            34   13  34 1
            35   34  35 2
            36   35  36 1
            37   36  37 2
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   39  41 1 #Down
            42   41  42 1
            43   40  43 1
            44   43  44 2
            45   44  45 1
            46   45  46 2
            47   46  47 1
            48   47  48 2
            49   43  48 1
            50   38  49 1 #Down
            51   36  50 1
            52   11  51 2
            53   15  52 1 #Up
            54   12  53 1 #Down
            55   52  54 1
            56   52  55 2
            57    9  56 2
            58   16  57 2
            59   19  58 1
            60    2  59 2

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