KEGG   COMPOUND: C21790Help
Entry
C21790                      Compound                               

Name
Trehalose dimycolate;
Trehalose-6,6'-dimycolate;
TDM;
Cord factor
Formula
C176H338O15
Exact mass
2692.5686
Mol weight
2694.5579
Structure
Mol fileKCF fileDB search
Comment
Structure of trehalose dimycolate (alpha-mycolate) from M. tuberculosis.
Pathway
map04625  C-type lectin receptor signaling pathway
map05152  Tuberculosis
Other DBs
PubChem: 355052570
LinkDB All DBs
KCF data Show

ATOM        191
            1   C1c C    19.6251  -18.3858
            2   C1b C    20.8182  -17.6839
            3   C1b C    22.0113  -18.3858
            4   C1b C    23.2746  -17.6839
            5   C1b C    24.4676  -18.3858
            6   C1b C    25.6607  -17.6839
            7   C1b C    26.8538  -18.3858
            8   C1b C    28.1171  -17.6839
            9   C1b C    29.3102  -18.3858
            10  C1b C    30.5033  -17.6839
            11  C1b C    31.6964  -18.3858
            12  C1b C    32.9596  -17.6839
            13  C1b C    34.1528  -18.3858
            14  C1b C    35.3459  -17.6839
            15  C1b C    36.5390  -18.3858
            16  C1b C    37.8023  -17.6839
            17  C1b C     1.7288  -14.9469
            18  C1y C     8.8873  -19.0876
            19  O2a O    10.0805  -18.3858
            20  O2x O     7.6942  -18.3858
            21  C1y C     8.8873  -20.4211
            22  C1y C    11.2735  -17.6839
            23  C1y C     6.5011  -19.0876
            24  C1y C     7.6942  -21.1229
            25  O1a O    10.0805  -21.1229
            26  O2x O    12.4666  -18.3858
            27  C1y C    11.2735  -16.2804
            28  C1y C     6.5011  -20.4211
            29  C1b C     5.3080  -18.3858
            30  O1a O     7.6942  -22.8073
            31  C1y C    13.6597  -17.6839
            32  C1y C    12.4666  -15.6487
            33  O1a O    10.0805  -15.6487
            34  O1a O     5.3080  -21.1229
            35  O7a O     5.3080  -16.9822
            36  C1y C    13.6597  -16.2804
            37  C1b C    14.8528  -18.3858
            38  O1a O    12.4666  -14.2451
            39  C7a C     5.3080  -15.6487
            40  O1a O    15.1335  -15.4382
            41  O7a O    16.0459  -17.6839
            42  C1c C     4.1149  -14.9469
            43  O6a O     6.5011  -14.9469
            44  C7a C    17.2389  -18.3858
            45  C1c C     2.9219  -15.6487
            46  C1b C     4.1149  -13.5433
            47  C1c C    18.4320  -17.6839
            48  O6a O    17.2389  -19.7192
            49  O1a O     2.9219  -16.9822
            50  C1b C    18.4320  -16.2804
            51  O1a O    19.6251  -19.7192
            52  C1b C    38.9953  -18.3858
            53  C1b C    40.2586  -17.6839
            54  C1y C    41.4517  -18.3858
            55  C1y C    42.8553  -18.3858
            56  C1b C    44.0484  -17.6839
            57  C1b C    45.3116  -18.3858
            58  C1b C    46.5047  -17.6839
            59  C1b C    47.6978  -18.3858
            60  C1b C    48.9611  -17.6839
            61  C1b C    50.1542  -18.3858
            62  C1b C    51.3473  -17.6839
            63  C1x C    42.1535  -19.5789
            64  C1b C    52.5403  -18.3858
            65  C1b C    53.8036  -17.6839
            66  C1b C    54.9967  -18.3858
            67  C1b C    56.1898  -17.6839
            68  C1b C    19.6251  -15.5786
            69  C1b C    20.8182  -16.2804
            70  C1b C    22.0815  -15.5786
            71  C1b C    23.2746  -16.2804
            72  C1b C    24.4676  -15.5786
            73  C1b C    25.7309  -16.2804
            74  C1b C    26.9240  -15.5786
            75  C1b C    28.1171  -16.2804
            76  C1b C    29.3804  -15.5786
            77  C1b C    30.5735  -16.2804
            78  C1b C    31.7665  -15.5786
            79  C1b C    33.0298  -16.2804
            80  C1b C    34.2229  -15.5786
            81  C1b C    35.4160  -16.2804
            82  C1b C    36.6092  -15.5786
            83  C1b C    37.8723  -16.2804
            84  C1b C    39.0654  -15.5786
            85  C1b C    40.2586  -16.2804
            86  C1b C    41.5218  -15.5786
            87  C1b C    42.7150  -16.2804
            88  C1b C    43.9081  -15.5786
            89  C1b C    45.1011  -16.2804
            90  C1b C    57.3830  -18.3858
            91  C1b C    58.5760  -17.6839
            92  C1b C    59.7691  -18.3858
            93  C1y C    60.9622  -17.6839
            94  C1y C    62.3658  -17.6839
            95  C1b C    63.5589  -18.3858
            96  C1b C    64.8222  -17.6839
            97  C1b C    66.0152  -18.3858
            98  C1b C    67.2083  -17.6839
            99  C1b C    68.4716  -18.3858
            100 C1b C    69.6647  -17.6839
            101 C1b C    70.8579  -18.3858
            102 C1b C    72.1211  -17.6839
            103 C1b C    73.3141  -18.3858
            104 C1b C    74.5073  -17.6839
            105 C1b C    75.7705  -18.3858
            106 C1x C    61.6640  -16.4909
            107 C1b C    76.9637  -17.6839
            108 C1b C    78.2269  -18.3858
            109 C1b C    79.4200  -17.6839
            110 C1b C    80.6131  -18.3858
            111 C1b C    81.8763  -17.6839
            112 C1b C    83.0695  -18.3858
            113 C1a C    84.2626  -17.6839
            114 C1b C     1.7288  -13.5433
            115 C1b C     2.9219  -12.8414
            116 C1b C     2.9219  -11.4378
            117 C1b C     5.3080  -12.8414
            118 C1b C     6.5713  -13.5433
            119 C1b C     7.7644  -12.8414
            120 C1b C     8.9575  -13.5433
            121 C1b C    10.2208  -12.8414
            122 C1b C    11.4138  -13.5433
            123 C1b C    12.6069  -12.8414
            124 C1b C    13.8702  -13.5433
            125 C1b C    15.0633  -12.8414
            126 C1b C    16.2564  -13.5433
            127 C1b C    17.5196  -12.8414
            128 C1b C    18.7127  -13.5433
            129 C1b C    19.9058  -12.8414
            130 C1b C    21.0990  -13.5433
            131 C1b C    22.3622  -12.8414
            132 C1b C    23.5554  -13.5433
            133 C1b C    24.7484  -12.8414
            134 C1b C    26.0116  -13.5433
            135 C1b C    27.2048  -12.8414
            136 C1b C    28.3979  -13.5433
            137 C1b C    29.6612  -12.8414
            138 C1b C    30.8543  -13.5433
            139 C1b C    28.6786  -11.4378
            140 C1b C    29.8717  -10.7359
            141 C1b C    31.0647  -11.4378
            142 C1b C    32.3982  -10.7359
            143 C1b C    33.5913  -11.4378
            144 C1b C    34.7844  -10.7359
            145 C1b C    35.9775  -11.4378
            146 C1b C    37.1706  -10.7359
            147 C1b C    38.3636  -11.4378
            148 C1y C    39.5567  -10.7359
            149 C1y C    40.9604  -10.7359
            150 C1b C    42.1535  -11.4378
            151 C1b C    43.4168  -10.7359
            152 C1b C    44.6099  -11.4378
            153 C1b C    45.8029  -10.7359
            154 C1b C    47.0662  -11.4378
            155 C1b C    48.2593  -10.7359
            156 C1b C    49.4524  -11.4378
            157 C1b C    50.7157  -10.7359
            158 C1b C    51.9789  -11.4378
            159 C1b C    53.1720  -10.7359
            160 C1b C    54.4353  -11.4378
            161 C1x C    40.2586   -9.5429
            162 C1b C    55.6284  -10.7359
            163 C1b C    56.8917  -11.4378
            164 C1b C    58.0848  -10.7359
            165 C1b C    59.2778  -11.4378
            166 C1b C    60.5411  -10.7359
            167 C1b C    61.7342  -11.4378
            168 C1a C    62.9273  -10.7359
            169 C1b C     4.1149  -10.7359
            170 C1b C     5.3080  -11.4378
            171 C1b C     6.5713  -10.7359
            172 C1b C     7.7644  -11.4378
            173 C1b C     8.9575  -10.7359
            174 C1b C    10.1506  -11.4378
            175 C1b C    11.4840  -10.7359
            176 C1b C    12.6771  -11.4378
            177 C1b C    13.8702  -10.7359
            178 C1b C    15.0633  -11.4378
            179 C1b C    16.3266  -10.7359
            180 C1b C    17.5196  -11.4378
            181 C1b C    18.7829  -10.7359
            182 C1y C    19.9760  -11.4378
            183 C1y C    21.3797  -11.4378
            184 C1b C    22.5728  -10.7359
            185 C1b C    23.8361  -11.4378
            186 C1b C    25.0291  -10.7359
            187 C1b C    26.2222  -11.4378
            188 C1x C    20.6779  -12.6309
            189 C1b C    27.4855  -10.7359
            190 C1a C    46.2906  -15.6068
            191 C1a C    32.0987  -12.8389
BOND        196
            1     1   2 1
            2    12  13 1
            3     6   7 1
            4    13  14 1
            5     3   4 1
            6    14  15 1
            7     7   8 1
            8    15  16 1
            9     8   9 1
            10    4   5 1
            11    9  10 1
            12    2   3 1
            13   10  11 1
            14    5   6 1
            15   11  12 1
            16   18  19 1 #Down
            17   18  20 1
            18   18  21 1
            19   22  19 1 #Down
            20   20  23 1
            21   21  24 1
            22   21  25 1 #Down
            23   22  26 1
            24   22  27 1
            25   23  28 1
            26   23  29 1 #Up
            27   24  30 1 #Up
            28   26  31 1
            29   27  32 1
            30   27  33 1 #Down
            31   28  34 1 #Down
            32   29  35 1
            33   31  36 1
            34   31  37 1 #Up
            35   32  38 1 #Up
            36   35  39 1
            37   36  40 1 #Down
            38   37  41 1
            39   39  42 1
            40   39  43 2
            41   41  44 1
            42   42  45 1
            43   42  46 1
            44   44  47 1
            45   44  48 2
            46   45  49 1
            47   47   1 1
            48   47  50 1
            49    1  51 1
            50   24  28 1
            51   32  36 1
            52   45  17 1
            53   16  52 1
            54   52  53 1
            55   53  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   57  58 1
            60   58  59 1
            61   59  60 1
            62   60  61 1
            63   61  62 1
            64   54  63 1
            65   55  63 1
            66   62  64 1
            67   64  65 1
            68   65  66 1
            69   66  67 1
            70   50  68 1
            71   68  69 1
            72   69  70 1
            73   70  71 1
            74   71  72 1
            75   72  73 1
            76   73  74 1
            77   74  75 1
            78   75  76 1
            79   76  77 1
            80   77  78 1
            81   78  79 1
            82   79  80 1
            83   80  81 1
            84   81  82 1
            85   82  83 1
            86   83  84 1
            87   84  85 1
            88   85  86 1
            89   86  87 1
            90   87  88 1
            91   88  89 1
            92   67  90 1
            93   90  91 1
            94   91  92 1
            95   92  93 1
            96   93  94 1
            97   94  95 1
            98   95  96 1
            99   96  97 1
            100  97  98 1
            101  98  99 1
            102  99 100 1
            103 100 101 1
            104 101 102 1
            105 102 103 1
            106 103 104 1
            107 104 105 1
            108  93 106 1
            109 106  94 1
            110 105 107 1
            111 107 108 1
            112 108 109 1
            113 109 110 1
            114 110 111 1
            115 111 112 1
            116 112 113 1
            117  17 114 1
            118 114 115 1
            119 115 116 1
            120  46 117 1
            121 117 118 1
            122 118 119 1
            123 119 120 1
            124 120 121 1
            125 121 122 1
            126 122 123 1
            127 123 124 1
            128 124 125 1
            129 125 126 1
            130 126 127 1
            131 127 128 1
            132 128 129 1
            133 129 130 1
            134 130 131 1
            135 131 132 1
            136 132 133 1
            137 133 134 1
            138 134 135 1
            139 135 136 1
            140 136 137 1
            141 137 138 1
            142 175 176 1
            143 169 170 1
            144 176 177 1
            145 177 178 1
            146 170 171 1
            147 178 179 1
            148 171 172 1
            149 172 173 1
            150 173 174 1
            151 116 169 1
            152 174 175 1
            153 179 180 1
            154 180 181 1
            155 181 182 1
            156 182 183 1
            157 183 184 1
            158 184 185 1
            159 185 186 1
            160 186 187 1
            161 139 140 1
            162 182 188 1
            163 183 188 1
            164 140 141 1
            165 141 142 1
            166 142 143 1
            167 143 144 1
            168 144 145 1
            169 145 146 1
            170 146 147 1
            171 147 148 1
            172 148 149 1
            173 149 150 1
            174 150 151 1
            175 151 152 1
            176 152 153 1
            177 153 154 1
            178 154 155 1
            179 155 156 1
            180 156 157 1
            181 157 158 1
            182 158 159 1
            183 159 160 1
            184 148 161 1
            185 161 149 1
            186 160 162 1
            187 162 163 1
            188 163 164 1
            189 164 165 1
            190 165 166 1
            191 166 167 1
            192 167 168 1
            193 187 189 1
            194 189 139 1
            195  89 190 1
            196 138 191 1

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