KEGG   COMPOUND: C21997Help
Entry
C21997                      Compound                               

Name
4'-Dephosphorylated 1-PEtN-KDO-lipid A
Formula
C122H230N3O29P
Exact mass
2232.6353
Mol weight
2234.1081
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00540  Lipopolysaccharide biosynthesis
map01100  Metabolic pathways
Module
M00867  KDO2-lipid A modification pathway
Enzyme
3.1.1.-         3.1.3.-
KCF data Show

ATOM        155
            1   C1y C    13.8498  -13.5000
            2   C1y C    12.6607  -12.8006
            3   C1y C    15.1089  -12.8006
            4   O7a O    13.8498  -14.8991
            5   C1y C    12.6607  -11.4017
            6   O1a O    11.4716  -13.5000
            7   C1y C    15.1089  -11.4017
            8   N1b N    16.2981  -13.5000
            9   C7a C    12.6607  -15.5986
            10  O2x O    13.8498  -10.7022
            11  C1b C    11.4017  -10.7022
            12  O2a O    16.2981  -10.7022
            13  C5a C    16.2981  -14.8991
            14  C1b C    12.6607  -16.9974
            15  O6a O    11.4716  -14.8991
            16  O2a O    11.4017   -9.3032
            17  C1b C    17.4872  -10.0726
            18  O5a O    15.1089  -15.5986
            19  C1c C    11.4716  -17.6970
            20  C1z C    11.4716   -7.9042
            21  C1y C    18.7462  -10.7022
            22  C1b C    11.4716  -19.0960
            23  O7a O    10.2824  -16.9974
            24  C1x C    10.2125   -8.6036
            25  O2x O    11.4716   -6.5053
            26  C6a C    12.7306   -8.4637
            27  C1y C    18.7462  -12.1010
            28  O2x O    19.9354  -10.0726
            29  C1b C    10.2824  -19.7955
            30  C1y C     9.0234   -7.9042
            31  C1y C    10.2125   -5.8058
            32  O6a O    12.8006   -9.6529
            33  O6a O    13.8498   -7.6943
            34  C1y C    19.9354  -12.8006
            35  O1a O    17.4872  -12.4509
            36  C1y C    21.1245  -10.7022
            37  C1b C    10.2824  -21.1945
            38  O1a O     7.9042   -8.6736
            39  C1y C     9.0234   -6.5053
            40  C1c C    10.1425   -4.4068
            41  C1y C    21.1245  -12.1010
            42  O7a O    19.9354  -14.1996
            43  O2b O    22.3836  -10.0726
            44  C1b C     9.0234  -21.8938
            45  O1a O     7.7643   -5.8758
            46  C1b C    11.2618   -3.6373
            47  O1a O     8.8834   -3.7772
            48  N1b N    23.1530  -12.8006
            49  C7a C    21.1245  -14.8991
            50  P1b P    22.3836   -8.6736
            51  C1b C     9.0234  -23.2929
            52  O1a O    11.2618   -2.3083
            53  C5a C    24.4121  -12.1010
            54  O6a O    22.3836  -14.1996
            55  O1c O    20.9147   -8.6036
            56  O1c O    22.3136   -7.2047
            57  O2b O    23.7126   -8.6036
            58  C1b C     7.8342  -23.9924
            59  O5a O    24.4820  -10.7022
            60  C1b C     7.8342  -25.3914
            61  C1b C     6.6452  -26.0909
            62  C1b C     6.6452  -27.4898
            63  C1b C     5.3860  -28.1893
            64  C1b C     5.3860  -29.5883
            65  C1b C    25.6013  -12.8006
            66  C1c C    25.6013  -14.1996
            67  C1b C    26.8602  -14.8991
            68  C1b C    26.8602  -16.2981
            69  C1b C    28.0494  -16.9974
            70  C1b C    28.0494  -18.3965
            71  C1b C    29.2386  -19.0960
            72  C1b C    29.2386  -20.4950
            73  C1b C    30.4977  -21.1945
            74  C1b C    30.4977  -22.5934
            75  C1b C    31.6867  -23.2929
            76  C1b C    31.6867  -24.6919
            77  C1b C    32.8758  -25.3914
            78  C1b C    32.8758  -26.7903
            79  C1b C    34.1350  -27.4898
            80  C1b C    34.1350  -28.8888
            81  C1a C    35.3941  -29.5883
            82  O1a O    24.4121  -14.8991
            83  C1b C    21.1245  -16.2981
            84  C1c C    22.3136  -16.9974
            85  C1b C    22.3136  -18.3965
            86  C1b C    23.5726  -19.0960
            87  C1b C    23.5726  -20.4950
            88  C1b C    24.7618  -21.1945
            89  C1b C    24.7618  -22.5934
            90  C1b C    25.9510  -23.2929
            91  C1b C    25.9510  -24.6919
            92  C1b C    27.2100  -25.3914
            93  C1b C    27.2100  -26.7903
            94  C1b C    28.3991  -27.4898
            95  C1b C    28.3991  -28.8888
            96  C1b C    29.5883  -29.5883
            97  C1a C    29.5883  -30.9873
            98  O1a O    23.5726  -16.2981
            99  C1b C    17.4872  -15.5986
            100 C1b C     4.1970  -30.2878
            101 C1a C     4.1970  -31.6867
            102 C7a C     9.0934  -17.6970
            103 C1b C     9.0934  -19.0960
            104 C1b C     7.8342  -19.7955
            105 C1b C     7.8342  -21.1945
            106 C1b C     6.6452  -21.8938
            107 C1b C     6.6452  -23.2929
            108 C1b C     5.4560  -23.9924
            109 C1b C     5.4560  -25.3914
            110 C1b C     4.2669  -26.0909
            111 C1b C     4.2669  -27.4898
            112 C1b C     3.0078  -28.1893
            113 C1b C     3.0078  -29.5883
            114 C1b C     1.8187  -30.2878
            115 C1a C     1.8187  -31.6867
            116 C1c C    17.4872  -16.9974
            117 C1b C    16.2981  -17.6970
            118 C1b C    16.2981  -19.0960
            119 C1b C    15.1089  -19.7955
            120 C1b C    15.1089  -21.1945
            121 C1b C    13.8498  -21.8938
            122 C1b C    13.8498  -23.2929
            123 C1b C    12.6607  -23.9924
            124 C1b C    12.6607  -25.3914
            125 C1b C    11.4716  -26.0909
            126 C1b C    11.4716  -27.4898
            127 C1b C    10.2125  -28.1893
            128 C1b C    10.2125  -29.5883
            129 C1b C     9.0234  -30.2878
            130 C1b C     9.0234  -31.6867
            131 C1a C     7.8342  -32.3862
            132 O7a O    18.6762  -17.6970
            133 C7a C    18.6762  -19.0960
            134 C1b C    17.4872  -19.7955
            135 C1b C    17.4872  -21.1945
            136 C1b C    16.2981  -21.8938
            137 C1b C    16.2981  -23.2929
            138 C1b C    15.0390  -23.9924
            139 C1b C    15.0390  -25.3914
            140 C1b C    13.8498  -26.0909
            141 C1b C    13.8498  -27.4898
            142 C1b C    12.6607  -28.1893
            143 C1b C    12.6607  -29.5883
            144 C1b C    11.4017  -30.2878
            145 C1b C    11.4017  -31.6867
            146 C1b C    10.2125  -32.3862
            147 C1b C    10.2125  -33.7852
            148 C1b C     9.0234  -34.4847
            149 C1b C     9.0234  -35.8837
            150 C1a C     7.7643  -36.5831
            151 O6a O    19.8654  -19.7955
            152 C1b C    24.9017   -7.9042
            153 C1b C    26.1608   -8.6036
            154 N1a N    27.3499   -7.9042
            155 O6a O     7.8895  -17.0085
BOND        157
            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    7  12 1 #Up
            12    8  13 1
            13    9  14 1
            14    9  15 2
            15   11  16 1
            16   12  17 1
            17   13  18 2
            18   14  19 1
            19   16  20 1
            20   21  17 1 #Up
            21   19  22 1
            22   19  23 1 #Up
            23   20  24 1
            24   20  25 1
            25   20  26 1 #Up
            26   21  27 1
            27   21  28 1
            28   22  29 1
            29   24  30 1
            30   25  31 1
            31   26  32 1
            32   26  33 2
            33   27  34 1
            34   27  35 1 #Down
            35   28  36 1
            36   29  37 1
            37   30  38 1 #Up
            38   30  39 1
            39   31  40 1 #Up
            40   34  41 1
            41   34  42 1 #Up
            42   36  43 1 #Down
            43   37  44 1
            44   39  45 1 #Up
            45   40  46 1
            46   40  47 1 #Down
            47   41  48 1 #Down
            48   42  49 1
            49   43  50 1
            50   44  51 1
            51   46  52 1
            52   48  53 1
            53   49  54 2
            54   50  55 1
            55   50  56 2
            56   50  57 1
            57   51  58 1
            58   53  59 2
            59   58  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64    7  10 1
            65   31  39 1
            66   36  41 1
            67   53  65 1
            68   65  66 1
            69   66  67 1
            70   67  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   66  82 1 #Up
            85   49  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   89  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  84  98 1 #Down
            101  13  99 1
            102  64 100 1
            103 100 101 1
            104  23 102 1
            105 102 103 1
            106 103 104 1
            107 104 105 1
            108 105 106 1
            109 106 107 1
            110 107 108 1
            111 108 109 1
            112 109 110 1
            113 110 111 1
            114 111 112 1
            115 112 113 1
            116 113 114 1
            117 114 115 1
            118  99 116 1
            119 116 117 1
            120 117 118 1
            121 118 119 1
            122 119 120 1
            123 120 121 1
            124 121 122 1
            125 122 123 1
            126 123 124 1
            127 124 125 1
            128 125 126 1
            129 126 127 1
            130 127 128 1
            131 128 129 1
            132 129 130 1
            133 130 131 1
            134 116 132 1 #Down
            135 132 133 1
            136 133 134 1
            137 134 135 1
            138 135 136 1
            139 136 137 1
            140 137 138 1
            141 138 139 1
            142 139 140 1
            143 140 141 1
            144 141 142 1
            145 142 143 1
            146 143 144 1
            147 144 145 1
            148 145 146 1
            149 146 147 1
            150 147 148 1
            151 148 149 1
            152 149 150 1
            153 133 151 2
            154  57 152 1
            155 152 153 1
            156 153 154 1
            157 102 155 2

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