KEGG   COMPOUND: C21277
Entry
C21277                      Compound                               
Name
Mycolactone E
Formula
C43H70O8
Exact mass
714.5071
Mol weight
715.0111
Structure
Pathway
map01052  Type I polyketide structures
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK04 Macrolides and lactone polyketides
   C21277  Mycolactone E
Other DBs
PubChem: 318016699
LinkDB
KCF data

ATOM        51
            1   C1y C    11.3946  -18.6435
            2   O7a O    11.3877  -20.0457
            3   C7a C    12.5994  -20.7494
            4   C2b C    13.8180  -20.0579
            5   C1a C    13.8251  -18.6556
            6   C1y C    12.6134  -17.9449
            7   C1c C     7.7941  -13.7324
            8   C1a C     6.5822  -14.4299
            9   O6a O     6.5743  -15.8318
            10  C7x C     7.7782  -16.5362
            11  O7x O     8.9972  -15.8457
            12  C1y C     9.0051  -14.4438
            13  C1x C     7.7580  -17.9244
            14  C1x C     8.9691  -18.6357
            15  C1x C    10.1878  -17.9381
            16  C1a C    10.1958  -16.5365
            17  C2y C    11.4157  -15.8462
            18  C1x C    12.6268  -16.5505
            19  C1x C    10.2179  -13.7393
            20  C2x C    11.4289  -14.4507
            21  C1b C     7.8011  -12.3304
            22  C2b C    10.2316  -12.3426
            23  C2c C     9.0200  -11.6389
            24  C2b C    15.0233  -20.7433
            25  C2c C    16.2282  -20.0457
            26  C2b C    17.4402  -20.7362
            27  C2c C    18.6519  -20.0386
            28  C2b C    19.8639  -20.7291
            29  C2c C    21.0759  -20.0315
            30  C2b C    22.2877  -20.7221
            31  C1b C    23.4996  -20.0246
            32  C1c C    24.7116  -20.7150
            33  C1b C    25.9165  -20.0175
            34  C1c C    27.1282  -20.7079
            35  C1b C    28.3402  -20.0104
            36  C1a C    29.5521  -20.7010
            37  C1c C    11.4369  -11.6398
            38  C1c C    12.6488  -12.3304
            39  C1b C    13.8606  -11.6328
            40  C1c C    15.0725  -12.3233
            41  C1a C    16.2845  -11.6257
            42  C1a C     9.0271  -10.2367
            43  C1a C    11.4299  -10.2375
            44  O1a O    12.6418  -13.7324
            45  O1a O    15.0756  -13.7253
            46  O6a O    12.5923  -22.1514
            47  C1a C    16.2251  -18.6435
            48  C1a C    18.6489  -18.6364
            49  O1a O    27.1312  -22.1099
            50  C1a C    21.0730  -18.6200
            51  O1a O    24.7164  -22.1200
BOND        51
            1    26  27 1
            2    10  13 1
            3    27  28 2
            4    13  14 1
            5    28  29 1
            6    14  15 1
            7    29  30 2
            8     6   5 1 #Down
            9    30  31 1
            10    6   1 1
            11   31  32 1
            12   17  16 1
            13   32  33 1
            14   15   1 1
            15   33  34 1
            16    6  18 1
            17   34  35 1
            18   18  17 1
            19   35  36 1
            20    7   8 1 #Up
            21    9  10 2
            22   22  37 1
            23   19  12 1
            24   37  38 1
            25   17  20 2
            26   38  39 1
            27   20  19 1
            28   39  40 1
            29   10  11 1
            30   40  41 1
            31   12  11 1 #Up
            32   23  42 1
            33   12   7 1
            34   37  43 1 #Up
            35   21   7 1
            36   38  44 1 #Up
            37   22  23 2
            38   40  45 1 #Up
            39   23  21 1
            40    3  46 2
            41   25  47 1
            42    4  24 2
            43   27  48 1
            44    1   2 1 #Up
            45   24  25 1
            46   34  49 1 #Down
            47    2   3 1
            48   25  26 2
            49    3   4 1
            50   29  50 1
            51   32  51 1 #Down

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