KEGG   COMPOUND: C21157Help
Entry
C21157                      Compound                               

Name
KDO2-lipid A 1-diphosphate;
alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid A 1-diphosphate
Formula
C110H203N2O42P3
Exact mass
2317.3023
Mol weight
2318.6983
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00540  Lipopolysaccharide biosynthesis
Enzyme
Other DBs
PubChem: 313369417
KCF data Show

ATOM        157
            1   C1y C    15.1825  -13.5806
            2   C1y C    16.3958  -12.8788
            3   C1y C    13.9696  -12.8788
            4   O7a O    15.1825  -14.9742
            5   C1y C    16.3958  -11.4852
            6   N1b N    17.5989  -13.5806
            7   C1y C    13.9696  -11.4852
            8   O2b O    12.7563  -13.5806
            9   C7a C    13.9794  -15.6761
            10  O2x O    15.1825  -10.7834
            11  O2a O    17.5989  -10.7834
            12  C5a C    17.5989  -14.9742
            13  C1b C    12.7563  -10.7834
            14  P1b P    11.3529  -13.5705
            15  C1b C    13.9794  -17.0695
            16  O6a O    12.7563  -14.9844
            17  C1b C    18.8021  -10.0816
            18  C1b C    18.8021  -15.6761
            19  O5a O    16.3958  -15.6761
            20  O2a O    12.7464   -9.3800
            21  O1c O    11.3428  -12.1769
            22  O1c O     9.9594  -13.5705
            23  O1c O    11.3428  -14.9742
            24  C1c C    12.7665  -17.7813
            25  C1y C    20.0252  -10.7834
            26  C1c C    18.8119  -17.0795
            27  C1z C    12.7365   -7.9763
            28  O7a O    11.5536  -17.0795
            29  C1b C    12.7665  -19.1748
            30  C1y C    20.0252  -12.1871
            31  O2x O    21.2280  -10.0816
            32  O7a O    20.0252  -17.7813
            33  C1b C    17.5989  -17.7714
            34  C1x C    11.5334   -8.6781
            35  O2x O    12.7365   -6.5827
            36  C6a C    14.0097   -8.4877
            37  C7a C    10.3403  -17.7813
            38  C1b C    11.5536  -19.8668
            39  C1y C    21.2280  -12.8788
            40  O1a O    18.8021  -12.5298
            41  C1y C    22.4413  -10.7834
            42  C7a C    20.0351  -19.1748
            43  C1b C    17.5989  -19.1748
            44  C1y C    10.3103   -7.9763
            45  C1y C    11.5334   -5.8808
            46  O6a O    14.0001   -9.8611
            47  O6a O    15.1727   -7.7457
            48  C1b C    10.3403  -19.1748
            49  O6a O     9.1273  -17.0795
            50  C1b C    11.5536  -21.2703
            51  C1y C    22.4413  -12.1871
            52  O7a O    21.2280  -14.2825
            53  O2b O    23.6444  -10.0816
            54  C1b C    18.8221  -19.8767
            55  O6a O    21.2481  -19.8668
            56  C1b C    16.3958  -19.8668
            57  O2a O     9.2276   -8.7281
            58  C1y C    10.3103   -6.5827
            59  C1c C    11.4131   -4.4574
            60  C1b C     9.1273  -19.8767
            61  C1b C    10.3403  -21.9721
            62  N1b N    24.4820  -12.8788
            63  C7a C    22.4512  -14.9742
            64  P1b P    23.6543   -8.6880
            65  C1b C    18.8221  -21.2703
            66  C1b C    16.3958  -21.2703
            67  C1z C     8.0544   -9.4401
            68  O1a O     9.0769   -5.9512
            69  C1b C    12.5659   -3.6954
            70  O1a O    10.1797   -3.8256
            71  C1b C     9.1273  -21.2703
            72  C1b C    10.3403  -23.3758
            73  C5a C    25.7052  -12.1871
            74  C1b C    22.4512  -16.3779
            75  O6a O    23.6543  -14.2723
            76  O1c O    22.2509   -8.6781
            77  O1c O    23.6444   -7.2846
            78  O2c O    25.0478   -8.6880
            79  C1b C    17.6190  -21.9823
            80  C1b C    15.1825  -21.9721
            81  O2x O     6.8414   -8.7784
            82  C1x C     8.0846  -10.8235
            83  C6a C     9.2476  -10.1217
            84  O1a O    12.5656   -2.3219
            85  C1b C     7.9242  -21.9721
            86  C1b C     9.1372  -24.0674
            87  C1b C    26.9181  -12.8788
            88  O5a O    25.7052  -10.7834
            89  C1c C    23.6543  -17.0695
            90  C1b C    17.6289  -23.3758
            91  C1b C    15.1825  -23.3656
            92  C1y C     5.6482   -9.5001
            93  C1y C     6.9016  -11.5454
            94  O6a O    10.4304   -9.4201
            95  O6a O     9.2575  -11.4952
            96  C1b C     7.9340  -23.3758
            97  C1b C     9.1273  -25.4610
            98  C1c C    26.9181  -14.2723
            99  C1b C    23.6543  -18.4733
            100 O1a O    24.8775  -16.3779
            101 C1b C    16.4159  -24.0773
            102 C1b C    13.9794  -24.0674
            103 C1y C     5.6886  -10.8836
            104 C1c C     4.4352   -8.8284
            105 O1a O     6.9417  -12.9291
            106 C1b C     6.7211  -24.0674
            107 C1b C     7.9242  -26.1629
            108 C1b C    28.1212  -14.9742
            109 O1a O    25.7052  -14.9742
            110 C1b C    24.8775  -19.1650
            111 C1b C    16.4159  -25.4712
            112 C1b C    13.9794  -25.4712
            113 O1a O     4.4954  -11.6057
            114 C1b C     4.4050   -7.4550
            115 O1a O     3.2522   -9.5602
            116 C1b C     6.7211  -25.4712
            117 C1b C     7.9242  -27.5663
            118 C1b C    28.1212  -16.3980
            119 C1b C    24.8775  -20.5684
            120 C1b C    15.2129  -26.1727
            121 C1b C    12.7665  -26.1727
            122 O1a O     3.1920   -6.8034
            123 C1b C     5.5078  -26.1727
            124 C1b C     6.7109  -28.2583
            125 C1b C    29.3444  -17.1097
            126 C1b C    26.0806  -21.2703
            127 C1b C    15.2129  -27.5765
            128 C1b C    12.7764  -27.5663
            129 C1b C     5.5078  -27.5663
            130 C1a C     6.7109  -29.6518
            131 C1b C    29.3341  -18.5233
            132 C1b C    26.0907  -22.6638
            133 C1b C    13.9996  -28.2682
            134 C1a C    11.5634  -28.2682
            135 C1b C     4.3050  -28.2682
            136 C1b C    30.5676  -19.2350
            137 C1b C    27.3037  -23.3557
            138 C1b C    13.9996  -29.6718
            139 C1b C     4.3050  -29.6616
            140 C1b C    30.5573  -20.6388
            141 C1b C    27.2938  -24.7591
            142 C1a C    12.7965  -30.3737
            143 C1b C     3.0917  -30.3737
            144 C1b C    31.7706  -21.3405
            145 C1b C    28.4966  -25.4511
            146 C1a C     3.0917  -31.7672
            147 C1b C    31.7604  -22.7341
            148 C1b C    28.4966  -26.8546
            149 C1b C    32.9737  -23.4458
            150 C1b C    29.7098  -27.5564
            151 C1b C    32.9635  -24.8394
            152 C1a C    29.7098  -28.9499
            153 C1a C    34.1768  -25.5413
            154 P1b P    26.4478   -8.6880
            155 O1c O    26.4478   -7.2880
            156 O1c O    26.4478  -10.0880
            157 O1c O    27.8478   -8.6880
BOND        160
            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   20  27 1
            27   24  28 1 #Up
            28   24  29 1
            29   25  30 1
            30   25  31 1
            31   26  32 1 #Down
            32   26  33 1
            33   27  34 1
            34   27  35 1
            35   27  36 1 #Up
            36   28  37 1
            37   29  38 1
            38   30  39 1
            39   30  40 1 #Down
            40   31  41 1
            41   32  42 1
            42   33  43 1
            43   34  44 1
            44   35  45 1
            45   36  46 1
            46   36  47 2
            47   37  48 1
            48   37  49 2
            49   38  50 1
            50   39  51 1
            51   39  52 1 #Up
            52   41  53 1 #Down
            53   42  54 1
            54   42  55 2
            55   43  56 1
            56   44  57 1 #Up
            57   44  58 1
            58   45  59 1 #Up
            59   48  60 1
            60   50  61 1
            61   51  62 1 #Down
            62   52  63 1
            63   53  64 1
            64   54  65 1
            65   56  66 1
            66   67  57 1 #Down
            67   58  68 1 #Up
            68   59  69 1
            69   59  70 1 #Down
            70   60  71 1
            71   61  72 1
            72   62  73 1
            73   63  74 1
            74   63  75 2
            75   64  76 1
            76   64  77 2
            77   64  78 1
            78   65  79 1
            79   66  80 1
            80   67  81 1
            81   67  82 1
            82   67  83 1 #Up
            83   69  84 1
            84   71  85 1
            85   72  86 1
            86   73  87 1
            87   73  88 2
            88   74  89 1
            89   79  90 1
            90   80  91 1
            91   81  92 1
            92   82  93 1
            93   83  94 1
            94   83  95 2
            95   85  96 1
            96   86  97 1
            97   87  98 1
            98   89  99 1
            99   89 100 1 #Down
            100  90 101 1
            101  91 102 1
            102  92 103 1
            103  92 104 1 #Up
            104  93 105 1 #Up
            105  96 106 1
            106  97 107 1
            107  98 108 1
            108  98 109 1 #Up
            109  99 110 1
            110 101 111 1
            111 102 112 1
            112 103 113 1 #Up
            113 104 114 1
            114 104 115 1 #Down
            115 106 116 1
            116 107 117 1
            117 108 118 1
            118 110 119 1
            119 111 120 1
            120 112 121 1
            121 114 122 1
            122 116 123 1
            123 117 124 1
            124 118 125 1
            125 119 126 1
            126 120 127 1
            127 121 128 1
            128 123 129 1
            129 124 130 1
            130 125 131 1
            131 126 132 1
            132 127 133 1
            133 128 134 1
            134 129 135 1
            135 131 136 1
            136 132 137 1
            137 133 138 1
            138 135 139 1
            139 136 140 1
            140 137 141 1
            141 138 142 1
            142 139 143 1
            143 140 144 1
            144 141 145 1
            145 143 146 1
            146 144 147 1
            147 145 148 1
            148 147 149 1
            149 148 150 1
            150 149 151 1
            151 150 152 1
            152 151 153 1
            153   7  10 1
            154  41  51 1
            155  45  58 1
            156  93 103 1
            157  78 154 1
            158 154 155 2
            159 154 156 1
            160 154 157 1

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