KEGG   COMPOUND: C21193
Entry
C21193                      Compound                               
Name
Hexa-acyl lipid A in lipopolysaccharide
Formula
C94H177N2O25P2R
Structure
Comment
Generic compound in reaction hierarchy
R = R core and O-antigen
Reaction
Enzyme
Brite
Lipids [BR:br08002]
 SL  Saccharolipids
  SL02 Acylaminosugar glycans
   C21193  Hexa-acyl lipid A in lipopolysaccharide
Other DBs
PubChem: 315431316
LinkDB
KCF data

ATOM        124
            1   C1y C    15.6428  -10.2314
            2   C1y C    16.8578   -9.5285
            3   C1y C    14.4280   -9.5285
            4   O7a O    15.6428  -11.6270
            5   C1y C    16.8578   -8.1329
            6   N1b N    18.0627  -10.2314
            7   C1y C    14.4280   -8.1329
            8   O2b O    13.2129  -10.2314
            9   C7a C    14.4379  -12.3298
            10  O2x O    15.6428   -7.4300
            11  O2a O    18.0627   -7.4300
            12  C5a C    18.0627  -11.6270
            13  C1b C    13.2129   -7.4300
            14  P1b P    11.8074  -10.2212
            15  C1b C    14.4379  -13.7255
            16  O6a O    13.2129  -11.6372
            17  C1b C    19.2676   -6.7270
            18  C1b C    19.2676  -12.3298
            19  O5a O    16.8578  -12.3298
            20  O2a O    13.2030   -6.0245
            21  O1c O    11.7972   -8.8255
            22  O1c O    10.4118  -10.2212
            23  O1c O    11.7972  -11.6270
            24  C1c C    13.2231  -14.4383
            25  C1y C    20.4926   -7.4300
            26  C1c C    19.2775  -13.7354
            27  O7a O    12.0083  -13.7354
            28  C1b C    13.2231  -15.8339
            29  C1y C    20.4926   -8.8357
            30  O2x O    21.6972   -6.7270
            31  O7a O    20.4926  -14.4383
            32  C1b C    18.0627  -14.4284
            33  C7a C    10.7932  -14.4383
            34  C1b C    12.0083  -16.5269
            35  C1y C    21.6972   -9.5285
            36  O1a O    19.2676   -9.2483
            37  C1y C    22.9123   -7.4300
            38  C7a C    20.5258  -15.8339
            39  C1b C    18.0627  -15.8339
            40  C1b C    10.7932  -15.8339
            41  O6a O     9.5784  -13.7354
            42  C1b C    12.0083  -17.9324
            43  C1y C    22.9123   -8.8357
            44  O7a O    21.6972  -10.9343
            45  O2b O    24.1172   -6.7270
            46  C1b C    19.2878  -16.5368
            47  O6a O    21.7174  -16.5269
            48  C1b C    16.8578  -16.5269
            49  C1b C     9.5784  -16.5368
            50  C1b C    10.7932  -18.6353
            51  N1b N    24.1172   -9.5285
            52  C7a C    22.9223  -11.6270
            53  P1b P    24.1271   -5.3314
            54  C1b C    19.2878  -17.9324
            55  C1b C    16.8578  -17.9324
            56  C1b C     9.5784  -17.9324
            57  C1b C    10.7932  -20.0411
            58  C5a C    25.3423   -8.8357
            59  C1b C    22.9223  -13.0328
            60  O6a O    24.1271  -10.9241
            61  O1c O    22.7216   -5.3215
            62  O1c O    24.1172   -3.9259
            63  O1c O    25.5228   -5.3314
            64  C1b C    18.0829  -18.6455
            65  C1b C    15.6428  -18.6353
            66  C1b C     8.3735  -18.6353
            67  C1b C     9.5883  -20.7338
            68  C1b C    26.5570   -9.5285
            69  O5a O    25.3423   -7.4300
            70  C1c C    24.1271  -13.7255
            71  C1b C    18.0928  -20.0411
            72  C1b C    15.6428  -20.0309
            73  C1b C     8.3834  -20.0411
            74  C1b C     9.5784  -22.1293
            75  C1c C    26.5570  -10.9241
            76  C1b C    24.1271  -15.1313
            77  O1a O    25.3521  -13.0328
            78  C1b C    16.8780  -20.7437
            79  C1b C    14.4379  -20.7338
            80  C1b C     7.1687  -20.7338
            81  C1b C     8.3735  -22.8323
            82  C1b C    27.7617  -11.6270
            83  O1a O    25.3423  -11.6270
            84  C1b C    25.3521  -15.8241
            85  C1b C    16.8780  -22.1395
            86  C1b C    14.4379  -22.1395
            87  C1b C     7.1687  -22.1395
            88  C1b C     8.3735  -24.2377
            89  C1b C    27.7617  -13.0529
            90  C1b C    25.3521  -17.2295
            91  C1b C    15.6731  -22.8422
            92  C1b C    13.2231  -22.8422
            93  C1b C     5.9537  -22.8422
            94  C1b C     7.1586  -24.9308
            95  C1b C    28.9868  -13.7657
            96  C1b C    26.5570  -17.9324
            97  C1b C    15.6731  -24.2479
            98  C1b C    13.2331  -24.2377
            99  C1b C     5.9537  -24.2377
            100 C1a C     7.1586  -26.3264
            101 C1b C    28.9766  -15.1814
            102 C1b C    26.5672  -19.3281
            103 C1b C    14.4581  -24.9407
            104 C1a C    12.0183  -24.9407
            105 C1b C     4.7491  -24.9407
            106 C1b C    30.2118  -15.8942
            107 C1b C    27.7819  -20.0210
            108 C1b C    14.4581  -26.3465
            109 C1b C     4.7491  -26.3363
            110 C1b C    30.2016  -17.3000
            111 C1b C    27.7720  -21.4265
            112 C1a C    13.2532  -27.0494
            113 C1b C     3.5340  -27.0494
            114 C1b C    31.4167  -18.0029
            115 C1b C    28.9766  -22.1194
            116 C1a C     3.5340  -28.4450
            117 C1b C    31.4065  -19.3985
            118 C1b C    28.9766  -23.5249
            119 C1b C    32.6216  -20.1113
            120 C1b C    30.1917  -24.2279
            121 C1b C    32.6114  -21.5068
            122 C1a C    30.1917  -25.6234
            123 C1a C    33.8265  -22.2097
            124 R   R    12.0044   -5.3434
BOND        125
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   11  17 1
            17   12  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   14  23 2
            23   15  24 1
            24   25  17 1 #Up
            25   18  26 1
            26   24  27 1 #Up
            27   24  28 1
            28   25  29 1
            29   25  30 1
            30   26  31 1 #Down
            31   26  32 1
            32   27  33 1
            33   28  34 1
            34   29  35 1
            35   29  36 1 #Down
            36   30  37 1
            37   31  38 1
            38   32  39 1
            39   33  40 1
            40   33  41 2
            41   34  42 1
            42   35  43 1
            43   35  44 1 #Up
            44   37  45 1 #Down
            45   38  46 1
            46   38  47 2
            47   39  48 1
            48   40  49 1
            49   42  50 1
            50   43  51 1 #Down
            51   44  52 1
            52   45  53 1
            53   46  54 1
            54   48  55 1
            55   49  56 1
            56   50  57 1
            57   51  58 1
            58   52  59 1
            59   52  60 2
            60   53  61 1
            61   53  62 1
            62   53  63 2
            63   54  64 1
            64   55  65 1
            65   56  66 1
            66   57  67 1
            67   58  68 1
            68   58  69 2
            69   59  70 1
            70   64  71 1
            71   65  72 1
            72   66  73 1
            73   67  74 1
            74   68  75 1
            75   70  76 1
            76   70  77 1 #Down
            77   71  78 1
            78   72  79 1
            79   73  80 1
            80   74  81 1
            81   75  82 1
            82   75  83 1 #Up
            83   76  84 1
            84   78  85 1
            85   79  86 1
            86   80  87 1
            87   81  88 1
            88   82  89 1
            89   84  90 1
            90   85  91 1
            91   86  92 1
            92   87  93 1
            93   88  94 1
            94   89  95 1
            95   90  96 1
            96   91  97 1
            97   92  98 1
            98   93  99 1
            99   94 100 1
            100  95 101 1
            101  96 102 1
            102  97 103 1
            103  98 104 1
            104  99 105 1
            105 101 106 1
            106 102 107 1
            107 103 108 1
            108 105 109 1
            109 106 110 1
            110 107 111 1
            111 108 112 1
            112 109 113 1
            113 110 114 1
            114 111 115 1
            115 113 116 1
            116 114 117 1
            117 115 118 1
            118 117 119 1
            119 118 120 1
            120 119 121 1
            121 120 122 1
            122 121 123 1
            123   7  10 1
            124  37  43 1
            125  20 124 1

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