KEGG   COMPOUND: C21904
Entry
C21904                      Compound                               
Name
Mycobacterial trehalose monomycolate;
Mycobacterial TMM;
Trehalose monomycolate;
TMM
Formula
C94H180O13
Exact mass
1517.3424
Mol weight
1518.42
Structure
Comment
Generic compound in reaction hierarchy
The structure of alpha-mycolate TMM from M. tuberculosis is shown here.
Pathway
map00572  Arabinogalactan biosynthesis - Mycobacterium
Brite
Lipids [BR:br08002]
 SL  Saccharolipids
  SL03 Acyltrehaloses
   C21904  Trehalose monomycolate
LinkDB
KCF data

ATOM        107
            1   C1b C     1.7269  -15.0006
            2   C1y C     8.8776  -19.1368
            3   O2a O    10.0695  -18.4358
            4   O2x O     7.6858  -18.4358
            5   C1y C     8.8776  -20.4688
            6   C1y C    11.2612  -17.7346
            7   C1y C     6.4940  -19.1368
            8   C1y C     7.6858  -21.1699
            9   O1a O    10.0695  -21.1699
            10  O2x O    12.4530  -18.4358
            11  C1y C    11.2612  -16.3326
            12  C1y C     6.4940  -20.4688
            13  C1b C     5.3022  -18.4358
            14  O1a O     7.6858  -22.8524
            15  C1y C    13.6448  -17.7346
            16  C1y C    12.4530  -15.7016
            17  O1a O    10.0695  -15.7016
            18  O1a O     5.3022  -21.1699
            19  O7a O     5.3022  -17.0337
            20  C1y C    13.6448  -16.3326
            21  C1b C    14.8366  -18.4358
            22  O1a O    12.4530  -14.2996
            23  C7a C     5.3022  -15.7016
            24  O1a O    15.1170  -15.4914
            25  O1a O    16.0284  -17.7346
            26  C1c C     4.1104  -15.0006
            27  O6a O     6.4940  -15.0006
            28  C1c C     2.9187  -15.7016
            29  C1b C     4.1104  -13.5985
            30  O1a O     2.9187  -17.0337
            31  C1b C     1.7269  -13.5985
            32  C1b C     2.9187  -12.8974
            33  C1b C     2.9187  -11.4953
            34  C1b C     5.3022  -12.8974
            35  C1b C     6.5641  -13.5985
            36  C1b C     7.7559  -12.8974
            37  C1b C     8.9477  -13.5985
            38  C1b C    10.2097  -12.8974
            39  C1b C    11.4014  -13.5985
            40  C1b C    12.5932  -12.8974
            41  C1b C    13.8551  -13.5985
            42  C1b C    15.0469  -12.8974
            43  C1b C    16.2387  -13.5985
            44  C1b C    17.5005  -12.8974
            45  C1b C    18.6923  -13.5985
            46  C1b C    19.8841  -12.8974
            47  C1b C    21.0760  -13.5985
            48  C1b C    22.3378  -12.8974
            49  C1b C    23.5297  -13.5985
            50  C1b C    24.7214  -12.8974
            51  C1b C    25.9832  -13.5985
            52  C1b C    27.1751  -12.8974
            53  C1b C    28.3669  -13.5985
            54  C1b C    29.6289  -12.8974
            55  C1b C    30.8207  -13.5985
            56  C1b C    28.6473  -11.4953
            57  C1b C    29.8391  -10.7942
            58  C1b C    31.0308  -11.4953
            59  C1b C    32.3629  -10.7942
            60  C1b C    33.5547  -11.4953
            61  C1b C    34.7465  -10.7942
            62  C1b C    35.9383  -11.4953
            63  C1b C    37.1301  -10.7942
            64  C1b C    38.3218  -11.4953
            65  C1y C    39.5136  -10.7942
            66  C1y C    40.9157  -10.7942
            67  C1b C    42.1075  -11.4953
            68  C1b C    43.3695  -10.7942
            69  C1b C    44.5613  -11.4953
            70  C1b C    45.7530  -10.7942
            71  C1b C    47.0149  -11.4953
            72  C1b C    48.2067  -10.7942
            73  C1b C    49.3985  -11.4953
            74  C1b C    50.6604  -10.7942
            75  C1b C    51.9222  -11.4953
            76  C1b C    53.1140  -10.7942
            77  C1b C    54.3759  -11.4953
            78  C1x C    40.2147   -9.6025
            79  C1b C    55.5677  -10.7942
            80  C1b C    56.8297  -11.4953
            81  C1b C    58.0215  -10.7942
            82  C1b C    59.2132  -11.4953
            83  C1b C    60.4751  -10.7942
            84  C1b C    61.6669  -11.4953
            85  C1a C    62.8587  -10.7942
            86  C1b C     4.1104  -10.7942
            87  C1b C     5.3022  -11.4953
            88  C1b C     6.5641  -10.7942
            89  C1b C     7.7559  -11.4953
            90  C1b C     8.9477  -10.7942
            91  C1b C    10.1395  -11.4953
            92  C1b C    11.4715  -10.7942
            93  C1b C    12.6633  -11.4953
            94  C1b C    13.8551  -10.7942
            95  C1b C    15.0469  -11.4953
            96  C1b C    16.3088  -10.7942
            97  C1b C    17.5005  -11.4953
            98  C1b C    18.7624  -10.7942
            99  C1y C    19.9542  -11.4953
            100 C1y C    21.3564  -11.4953
            101 C1b C    22.5482  -10.7942
            102 C1b C    23.8101  -11.4953
            103 C1b C    25.0018  -10.7942
            104 C1b C    26.1936  -11.4953
            105 C1x C    20.6554  -12.6871
            106 C1b C    27.4555  -10.7942
            107 C1a C    32.0308  -12.9128
BOND        110
            1     2   3 1 #Down
            2     2   4 1
            3     2   5 1
            4     6   3 1 #Down
            5     4   7 1
            6     5   8 1
            7     5   9 1 #Down
            8     6  10 1
            9     6  11 1
            10    7  12 1
            11    7  13 1 #Up
            12    8  14 1 #Up
            13   10  15 1
            14   11  16 1
            15   11  17 1 #Down
            16   12  18 1 #Down
            17   13  19 1
            18   15  20 1
            19   15  21 1 #Up
            20   16  22 1 #Up
            21   19  23 1
            22   20  24 1 #Down
            23   21  25 1
            24   23  26 1
            25   23  27 2
            26   26  28 1
            27   26  29 1
            28   28  30 1
            29    8  12 1
            30   16  20 1
            31   28   1 1
            32    1  31 1
            33   31  32 1
            34   32  33 1
            35   29  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   45  46 1
            48   46  47 1
            49   47  48 1
            50   48  49 1
            51   49  50 1
            52   50  51 1
            53   51  52 1
            54   52  53 1
            55   53  54 1
            56   54  55 1
            57   92  93 1
            58   86  87 1
            59   93  94 1
            60   94  95 1
            61   87  88 1
            62   95  96 1
            63   88  89 1
            64   89  90 1
            65   90  91 1
            66   33  86 1
            67   91  92 1
            68   96  97 1
            69   97  98 1
            70   98  99 1
            71   99 100 1
            72  100 101 1
            73  101 102 1
            74  102 103 1
            75  103 104 1
            76   56  57 1
            77   99 105 1
            78  100 105 1
            79   57  58 1
            80   58  59 1
            81   59  60 1
            82   60  61 1
            83   61  62 1
            84   62  63 1
            85   63  64 1
            86   64  65 1
            87   65  66 1
            88   66  67 1
            89   67  68 1
            90   68  69 1
            91   69  70 1
            92   70  71 1
            93   71  72 1
            94   72  73 1
            95   73  74 1
            96   74  75 1
            97   75  76 1
            98   76  77 1
            99   65  78 1
            100  78  66 1
            101  77  79 1
            102  79  80 1
            103  80  81 1
            104  81  82 1
            105  82  83 1
            106  83  84 1
            107  84  85 1
            108 104 106 1
            109 106  56 1
            110  55 107 1

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