KEGG   COMPOUND: C21988Help
Entry
C21988                      Compound                               

Name
H. pylori KDO2-lipid A
Formula
C128H238N2O39P2
Exact mass
2489.6177
Mol weight
2491.1968
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00540  Lipopolysaccharide biosynthesis
map01100  Metabolic pathways
Module
M00867  KDO2-lipid A modification pathway
Enzyme
2.3.1.-         3.1.3.-
Other DBs
PubChem: 384585051
LinkDB All DBs
KCF data Show

ATOM        171
            1   C1y C    13.9656  -13.5373
            2   C1y C    12.7556  -12.8392
            3   C1y C    15.1759  -12.8392
            4   O7a O    13.9656  -14.9336
            5   C1y C    12.7556  -11.4426
            6   O2b O    11.5360  -13.5373
            7   C1y C    15.1759  -11.4426
            8   N1b N    16.3863  -13.5279
            9   C7a C    12.7648  -15.6318
            10  O2x O    13.9656  -10.7353
            11  C1b C    11.4661  -10.7353
            12  P1b P    10.1397  -13.5279
            13  O2a O    16.3863  -10.7353
            14  C5a C    16.3863  -14.9336
            15  C1b C    12.7648  -17.0376
            16  O6a O    11.5360  -14.9336
            17  O2a O    11.4661   -9.3387
            18  O1c O    10.1302  -12.1316
            19  O1c O     8.7339  -13.5279
            20  O1c O    10.1300  -14.9244
            21  C1b C    17.5871  -10.0464
            22  O5a O    15.1759  -15.6318
            23  C1c C    11.5454  -17.7266
            24  C1z C    11.5174   -7.9328
            25  C1y C    18.8066  -10.7353
            26  C1b C    11.5454  -19.1324
            27  O7a O    10.3352  -17.0376
            28  C1x C    10.3073   -8.6405
            29  O2x O    11.5174   -6.5367
            30  C6a C    12.7926   -8.4450
            31  C1y C    18.8066  -12.1408
            32  O2x O    20.0169  -10.0464
            33  C1b C    10.3352  -19.8305
            34  C1y C     9.0969   -7.9328
            35  C1y C    10.3073   -5.8384
            36  O6a O    12.8581   -9.6734
            37  O6a O    13.9470   -7.7002
            38  C1y C    20.0169  -12.8392
            39  O1a O    17.5871  -12.4901
            40  C1y C    21.2273  -10.7353
            41  C1b C    10.3352  -21.2363
            42  O2a O     8.0075   -8.6777
            43  C1y C     9.0969   -6.5367
            44  C1c C    10.1955   -4.4139
            45  C1y C    21.2273  -12.1408
            46  O7a O    20.0169  -14.2355
            47  O2b O    22.4375  -10.0464
            48  C1b C     9.1248  -21.9251
            49  C1z C     6.8349   -9.3945
            50  O1a O     7.8588   -5.9126
            51  C1b C    11.3498   -3.6504
            52  O1a O     8.9666   -3.7714
            53  N1b N    23.2751  -12.8392
            54  C7a C    21.2364  -14.9336
            55  P1b P    22.4375   -8.6497
            56  C1b C     9.1248  -23.3309
            57  O2x O     5.6150   -8.7428
            58  C1x C     6.8722  -10.7725
            59  C6a C     8.0263  -10.0741
            60  O1a O    11.3543   -2.2818
            61  C5a C    24.4946  -12.1316
            62  O6a O    22.4375  -14.2355
            63  O1c O    21.0318   -8.6405
            64  O1c O    22.4281   -7.2439
            65  O1c O    23.8339   -8.6405
            66  C1b C     7.9143  -24.0290
            67  C1y C     4.4327   -9.4504
            68  C1y C     5.6804  -11.5078
            69  O6a O     9.2088   -9.3758
            70  O6a O     8.0357  -11.4519
            71  O5a O    24.5554  -10.7353
            72  C1b C     7.9143  -25.4254
            73  C1y C     4.4000  -10.8376
            74  C1c C     3.2134   -8.7895
            75  O1a O     5.6475  -12.8951
            76  C1b C     6.7044  -26.1238
            77  O1a O     3.2692  -11.5637
            78  C1b C     3.1853   -7.4116
            79  O1a O     2.0309   -9.5063
            80  C1b C     6.7044  -27.5201
            81  O1a O     1.9657   -6.7599
            82  C1b C     5.4942  -28.2184
            83  C1b C     5.4942  -29.6240
            84  C1b C    25.7217  -12.8139
            85  C1c C    25.7219  -14.2143
            86  C1b C    26.9348  -14.9144
            87  C1b C    26.9350  -16.3149
            88  C1b C    28.1479  -17.0149
            89  C1b C    28.1481  -18.4153
            90  C1b C    29.3609  -19.1155
            91  C1b C    29.3611  -20.5159
            92  C1b C    30.5740  -21.2159
            93  C1b C    30.5742  -22.6162
            94  C1b C    31.7871  -23.3164
            95  C1b C    31.7873  -24.7169
            96  C1b C    33.0001  -25.4169
            97  C1b C    33.0003  -26.8173
            98  C1b C    34.2133  -27.5174
            99  C1b C    34.2135  -28.9179
            100 C1a C    35.4264  -29.6178
            101 O1a O    24.4921  -14.9247
            102 C1b C    21.2174  -16.3152
            103 C1c C    22.4299  -17.0158
            104 C1b C    22.4294  -18.4162
            105 C1b C    23.6420  -19.1169
            106 C1b C    23.6416  -20.5173
            107 C1b C    24.8542  -21.2179
            108 C1b C    24.8537  -22.6182
            109 C1b C    26.0663  -23.3189
            110 C1b C    26.0658  -24.7194
            111 C1b C    27.2785  -25.4199
            112 C1b C    27.2781  -26.8203
            113 C1b C    28.4907  -27.5209
            114 C1b C    28.4902  -28.9214
            115 C1b C    29.7027  -29.6219
            116 C1a C    29.7023  -31.0224
            117 O1a O    23.6267  -16.3252
            118 C1b C    17.6002  -15.6132
            119 C1b C     4.2603  -30.3369
            120 C1a C     4.2607  -31.7199
            121 C7a C     9.1524  -17.7169
            122 C1b C     9.1538  -19.1173
            123 C1b C     7.9416  -19.8188
            124 C1b C     7.9430  -21.2192
            125 C1b C     6.7310  -21.9205
            126 C1b C     6.7324  -23.3210
            127 C1b C     5.5203  -24.0224
            128 C1b C     5.5217  -25.4229
            129 C1b C     4.3095  -26.1242
            130 C1b C     4.3110  -27.5247
            131 C1b C     3.0989  -28.2263
            132 C1b C     3.1004  -29.6266
            133 C1b C     1.8882  -30.3281
            134 C1a C     1.8897  -31.7285
            135 C1c C    17.5783  -17.0154
            136 C1b C    16.3663  -17.7171
            137 C1b C    16.3679  -19.1175
            138 C1b C    15.1560  -19.8192
            139 C1b C    15.1576  -21.2196
            140 C1b C    13.9457  -21.9211
            141 C1b C    13.9474  -23.3216
            142 C1b C    12.7354  -24.0233
            143 C1b C    12.7371  -25.4238
            144 C1b C    11.5252  -26.1253
            145 C1b C    11.5269  -27.5258
            146 C1b C    10.3150  -28.2276
            147 C1b C    10.3166  -29.6279
            148 C1b C     9.1045  -30.3296
            149 C1b C     9.1062  -31.7300
            150 C1a C     7.8942  -32.4318
            151 O7a O    18.7848  -17.7237
            152 C7a C    18.7687  -19.1161
            153 C1b C    17.5567  -19.8177
            154 C1b C    17.5583  -21.2181
            155 C1b C    16.3464  -21.9197
            156 C1b C    16.3480  -23.3202
            157 C1b C    15.1360  -24.0218
            158 C1b C    15.1377  -25.4223
            159 C1b C    13.9258  -26.1239
            160 C1b C    13.9275  -27.5244
            161 C1b C    12.7155  -28.2261
            162 C1b C    12.7172  -29.6264
            163 C1b C    11.5053  -30.3282
            164 C1b C    11.5069  -31.7286
            165 C1b C    10.2950  -32.4303
            166 C1b C    10.2967  -33.8307
            167 C1b C     9.0846  -34.5324
            168 C1b C     9.0863  -35.9329
            169 C1a C     7.8743  -36.6345
            170 O6a O    19.9766  -19.8219
            171 O6a O     7.9515  -17.0223
BOND        174
            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 1
            19   12  20 2
            20   13  21 1
            21   14  22 2
            22   15  23 1
            23   17  24 1
            24   25  21 1 #Up
            25   23  26 1
            26   23  27 1 #Up
            27   24  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1
            32   26  33 1
            33   28  34 1
            34   29  35 1
            35   30  36 1
            36   30  37 2
            37   31  38 1
            38   31  39 1 #Down
            39   32  40 1
            40   33  41 1
            41   34  42 1 #Up
            42   34  43 1
            43   35  44 1 #Up
            44   38  45 1
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   41  48 1
            48   49  42 1 #Down
            49   43  50 1 #Up
            50   44  51 1
            51   44  52 1 #Down
            52   45  53 1 #Down
            53   46  54 1
            54   47  55 1
            55   48  56 1
            56   49  57 1
            57   49  58 1
            58   49  59 1 #Up
            59   51  60 1
            60   53  61 1
            61   54  62 2
            62   55  63 1
            63   55  64 1
            64   55  65 2
            65   56  66 1
            66   57  67 1
            67   58  68 1
            68   59  69 1
            69   59  70 2
            70   61  71 2
            71   66  72 1
            72   67  73 1
            73   67  74 1 #Up
            74   68  75 1 #Up
            75   72  76 1
            76   73  77 1 #Up
            77   74  78 1
            78   74  79 1 #Down
            79   76  80 1
            80   78  81 1
            81   80  82 1
            82   82  83 1
            83    7  10 1
            84   35  43 1
            85   40  45 1
            86   68  73 1
            87   61  84 1
            88   84  85 1
            89   85  86 1
            90   86  87 1
            91   87  88 1
            92   88  89 1
            93   89  90 1
            94   90  91 1
            95   91  92 1
            96   92  93 1
            97   93  94 1
            98   94  95 1
            99   95  96 1
            100  96  97 1
            101  97  98 1
            102  98  99 1
            103  99 100 1
            104  85 101 1 #Up
            105  54 102 1
            106 102 103 1
            107 103 104 1
            108 104 105 1
            109 105 106 1
            110 106 107 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
            117 113 114 1
            118 114 115 1
            119 115 116 1
            120 103 117 1 #Down
            121  14 118 1
            122  83 119 1
            123 119 120 1
            124  27 121 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
            138 118 135 1
            139 135 136 1
            140 136 137 1
            141 137 138 1
            142 138 139 1
            143 139 140 1
            144 140 141 1
            145 141 142 1
            146 142 143 1
            147 143 144 1
            148 144 145 1
            149 145 146 1
            150 146 147 1
            151 147 148 1
            152 148 149 1
            153 149 150 1
            154 135 151 1 #Down
            155 151 152 1
            156 152 153 1
            157 153 154 1
            158 154 155 1
            159 155 156 1
            160 156 157 1
            161 157 158 1
            162 158 159 1
            163 159 160 1
            164 160 161 1
            165 161 162 1
            166 162 163 1
            167 163 164 1
            168 164 165 1
            169 165 166 1
            170 166 167 1
            171 167 168 1
            172 168 169 1
            173 152 170 2
            174 121 171 2

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