KEGG   COMPOUND: C21994Help
Entry
C21994                      Compound                               

Name
1-Dephospho-KDO2-lipid A;
1-Dephosphorylated KDO2-lipid A
Formula
C128H237N2O36P
Exact mass
2409.6514
Mol weight
2411.2169
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00540  Lipopolysaccharide biosynthesis
map01100  Metabolic pathways
Module
M00867  KDO2-lipid A modification pathway
Enzyme
2.7.8.43        3.1.3.-
KCF data Show

ATOM        167
            1   C1y C    13.8808  -13.5243
            2   C1y C    12.6897  -12.8237
            3   C1y C    15.1420  -12.8237
            4   O7a O    13.8808  -14.9257
            5   C1y C    12.6897  -11.4224
            6   O2b O    11.4986  -13.5243
            7   C1y C    15.1420  -11.4224
            8   N1b N    16.3331  -13.5243
            9   C7a C    12.6897  -15.6263
            10  O2x O    13.8808  -10.7217
            11  C1b C    11.4285  -10.7217
            12  P1b P    10.0972  -13.5243
            13  O2a O    16.3331  -10.7217
            14  C5a C    16.3331  -14.9257
            15  C1b C    12.6897  -17.0277
            16  O6a O    11.4986  -14.9257
            17  O2a O    11.4285   -9.3204
            18  O1c O    10.0972  -12.1231
            19  O1c O     8.6959  -13.5243
            20  O1c O    10.0972  -14.9257
            21  C1b C    17.5242  -10.0912
            22  O5a O    15.1420  -15.6263
            23  C1c C    11.4986  -17.7283
            24  C1z C    11.4986   -7.9190
            25  C1y C    18.7854  -10.7217
            26  C1b C    11.4986  -19.1296
            27  O7a O    10.3075  -17.0277
            28  C1x C    10.2373   -8.6198
            29  O2x O    11.4986   -6.5178
            30  C6a C    12.7597   -8.4796
            31  C1y C    18.7854  -12.1231
            32  O2x O    19.9765  -10.0912
            33  C1b C    10.3075  -19.8303
            34  C1y C     9.0462   -7.9190
            35  C1y C    10.2373   -5.8171
            36  O6a O    12.8298   -9.6708
            37  O6a O    13.8808   -7.7090
            38  C1y C    19.9765  -12.8237
            39  O1a O    17.5242  -12.4734
            40  C1y C    21.1676  -10.7217
            41  C1b C    10.3075  -21.2316
            42  O2a O     7.9252   -8.6899
            43  C1y C     9.0462   -6.5178
            44  C1c C    10.1673   -4.4158
            45  C1y C    21.1676  -12.1231
            46  O7a O    19.9765  -14.2251
            47  O1a O    22.4288  -10.0912
            48  C1b C     9.0462  -21.9322
            49  C1z C     6.8042   -9.3905
            50  O1a O     7.7851   -5.8873
            51  C1b C    11.2884   -3.6451
            52  O1a O     8.9061   -3.7853
            53  N1b N    23.1996  -12.8237
            54  C7a C    21.1676  -14.9257
            55  C1b C     9.0462  -23.3336
            56  O2x O     5.5430   -8.7599
            57  C1x C     6.8042  -10.7918
            58  C6a C     7.9952  -10.0912
            59  O1a O    11.2884   -2.3138
            60  C5a C    24.4608  -12.1231
            61  O6a O    22.4288  -14.2251
            62  C1b C     7.8550  -24.0342
            63  C1y C     4.3518   -9.4606
            64  C1y C     5.6130  -11.4925
            65  O6a O     9.1864   -9.3905
            66  O6a O     7.9952  -11.4925
            67  O5a O    24.5307  -10.7217
            68  C1b C     7.8550  -25.4355
            69  C1y C     4.3518  -10.8618
            70  C1c C     3.1608   -8.8300
            71  O1a O     5.6130  -12.8938
            72  C1b C     6.6640  -26.1362
            73  O1a O     3.2308  -11.5625
            74  C1b C     3.1608   -7.4287
            75  O1a O     1.9696   -9.5307
            76  C1b C     6.6640  -27.5375
            77  O1a O     1.8996   -6.7981
            78  C1b C     5.4028  -28.2381
            79  C1b C     5.4028  -29.6395
            80  C1b C    25.6518  -12.8237
            81  C1c C    25.6518  -14.2251
            82  C1b C    26.9130  -14.9257
            83  C1b C    26.9130  -16.3270
            84  C1b C    28.1042  -17.0277
            85  C1b C    28.1042  -18.4290
            86  C1b C    29.2952  -19.1296
            87  C1b C    29.2952  -20.5310
            88  C1b C    30.5564  -21.2316
            89  C1b C    30.5564  -22.6329
            90  C1b C    31.7476  -23.3336
            91  C1b C    31.7476  -24.7349
            92  C1b C    32.9386  -25.4355
            93  C1b C    32.9386  -26.8369
            94  C1b C    34.1999  -27.5375
            95  C1b C    34.1999  -28.9389
            96  C1a C    35.3910  -29.6395
            97  O1a O    24.4608  -14.9257
            98  C1b C    21.1676  -16.3270
            99  C1c C    22.3588  -17.0277
            100 C1b C    22.3588  -18.4290
            101 C1b C    23.6199  -19.1296
            102 C1b C    23.6199  -20.5310
            103 C1b C    24.8110  -21.2316
            104 C1b C    24.8110  -22.6329
            105 C1b C    26.0022  -23.3336
            106 C1b C    26.0022  -24.7349
            107 C1b C    27.2633  -25.4355
            108 C1b C    27.2633  -26.8369
            109 C1b C    28.4544  -27.5375
            110 C1b C    28.4544  -28.9389
            111 C1b C    29.6456  -29.6395
            112 C1a C    29.6456  -31.0408
            113 O1a O    23.6199  -16.3270
            114 C1b C    17.5242  -15.6263
            115 C1b C     4.2116  -30.3401
            116 C1a C     4.2116  -31.7415
            117 C7a C     9.1163  -17.7283
            118 C1b C     9.1163  -19.1296
            119 C1b C     7.8550  -19.8303
            120 C1b C     7.8550  -21.2316
            121 C1b C     6.6640  -21.9322
            122 C1b C     6.6640  -23.3336
            123 C1b C     5.4729  -24.0342
            124 C1b C     5.4729  -25.4355
            125 C1b C     4.2818  -26.1362
            126 C1b C     4.2818  -27.5375
            127 C1b C     3.0206  -28.2381
            128 C1b C     3.0206  -29.6395
            129 C1b C     1.8294  -30.3401
            130 C1a C     1.8294  -31.7415
            131 C1c C    17.5242  -17.0277
            132 C1b C    16.3331  -17.7283
            133 C1b C    16.3331  -19.1296
            134 C1b C    15.1420  -19.8303
            135 C1b C    15.1420  -21.2316
            136 C1b C    13.8808  -21.9322
            137 C1b C    13.8808  -23.3336
            138 C1b C    12.6897  -24.0342
            139 C1b C    12.6897  -25.4355
            140 C1b C    11.4986  -26.1362
            141 C1b C    11.4986  -27.5375
            142 C1b C    10.2373  -28.2381
            143 C1b C    10.2373  -29.6395
            144 C1b C     9.0462  -30.3401
            145 C1b C     9.0462  -31.7415
            146 C1a C     7.8550  -32.4421
            147 O7a O    18.7154  -17.7283
            148 C7a C    18.7154  -19.1296
            149 C1b C    17.5242  -19.8303
            150 C1b C    17.5242  -21.2316
            151 C1b C    16.3331  -21.9322
            152 C1b C    16.3331  -23.3336
            153 C1b C    15.0720  -24.0342
            154 C1b C    15.0720  -25.4355
            155 C1b C    13.8808  -26.1362
            156 C1b C    13.8808  -27.5375
            157 C1b C    12.6897  -28.2381
            158 C1b C    12.6897  -29.6395
            159 C1b C    11.4285  -30.3401
            160 C1b C    11.4285  -31.7415
            161 C1b C    10.2373  -32.4421
            162 C1b C    10.2373  -33.8434
            163 C1b C     9.0462  -34.5441
            164 C1b C     9.0462  -35.9454
            165 C1a C     7.7851  -36.6460
            166 O6a O    19.9064  -19.8303
            167 O6a O     7.8793  -17.0211
BOND        170
            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   48  55 1
            55   49  56 1
            56   49  57 1
            57   49  58 1 #Up
            58   51  59 1
            59   53  60 1
            60   54  61 2
            61   55  62 1
            62   56  63 1
            63   57  64 1
            64   58  65 1
            65   58  66 2
            66   60  67 2
            67   62  68 1
            68   63  69 1
            69   63  70 1 #Up
            70   64  71 1 #Up
            71   68  72 1
            72   69  73 1 #Up
            73   70  74 1
            74   70  75 1 #Down
            75   72  76 1
            76   74  77 1
            77   76  78 1
            78   78  79 1
            79    7  10 1
            80   35  43 1
            81   40  45 1
            82   64  69 1
            83   60  80 1
            84   80  81 1
            85   81  82 1
            86   82  83 1
            87   83  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  81  97 1 #Up
            101  54  98 1
            102  98  99 1
            103  99 100 1
            104 100 101 1
            105 101 102 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  99 113 1 #Down
            117  14 114 1
            118  79 115 1
            119 115 116 1
            120  27 117 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
            134 114 131 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
            142 138 139 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
            150 131 147 1 #Down
            151 147 148 1
            152 148 149 1
            153 149 150 1
            154 150 151 1
            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
            169 148 166 2
            170 117 167 2

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