KEGG   COMPOUND: C21996Help
Entry
C21996                      Compound                               

Name
1-PEtN-KDO-lipid A;
H. pylori KDO-lipid A 1-(2-aminoethyl phosphate)
Formula
C122H231N3O32P2
Exact mass
2312.6016
Mol weight
2314.088
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00540  Lipopolysaccharide biosynthesis
map01100  Metabolic pathways
Module
M00867  KDO2-lipid A modification pathway
Enzyme
3.1.3.-         3.2.1.144
Other DBs
PubChem: 384585057
LinkDB All DBs
KCF data Show

ATOM        159
            1   C1y C    13.8526  -13.5023
            2   C1y C    12.6635  -12.8028
            3   C1y C    15.1117  -12.8028
            4   O7a O    13.8526  -14.9013
            5   C1y C    12.6635  -11.4039
            6   O2b O    11.4744  -13.5023
            7   C1y C    15.1117  -11.4039
            8   N1b N    16.3008  -13.5023
            9   C7a C    12.6635  -15.6008
            10  O2x O    13.8526  -10.7043
            11  C1b C    11.4044  -10.7043
            12  P1b P    10.0753  -13.5023
            13  O2a O    16.3008  -10.7043
            14  C5a C    16.3008  -14.9013
            15  C1b C    12.6635  -16.9998
            16  O6a O    11.4744  -14.9013
            17  O2a O    11.4044   -9.3055
            18  O1c O    10.0753  -12.1033
            19  O1c O     8.6764  -13.5023
            20  O1c O    10.0753  -14.9013
            21  C1b C    17.4899  -10.0748
            22  O5a O    15.1117  -15.6008
            23  C1c C    11.4744  -17.6992
            24  C1z C    11.4744   -7.9064
            25  C1y C    18.7490  -10.7043
            26  C1b C    11.4744  -19.0982
            27  O7a O    10.2852  -16.9998
            28  C1x C    10.2152   -8.6060
            29  O2x O    11.4744   -6.5075
            30  C6a C    12.7334   -8.4661
            31  C1y C    18.7490  -12.1033
            32  O2x O    19.9381  -10.0748
            33  C1b C    10.2852  -19.7977
            34  C1y C     9.0262   -7.9064
            35  C1y C    10.2152   -5.8079
            36  O6a O    12.8034   -9.6551
            37  O6a O    13.8526   -7.6966
            38  C1y C    19.9381  -12.8028
            39  O1a O    17.4899  -12.4531
            40  C1y C    21.1272  -10.7043
            41  C1b C    10.2852  -21.1968
            42  O1a O     7.9070   -8.6759
            43  C1y C     9.0262   -6.5075
            44  C1c C    10.1453   -4.4090
            45  C1y C    21.1272  -12.1033
            46  O7a O    19.9381  -14.2018
            47  O2b O    22.3863  -10.0748
            48  C1b C     9.0262  -21.8962
            49  O1a O     7.7670   -5.8778
            50  C1b C    11.2646   -3.6397
            51  O1a O     8.8863   -3.7795
            52  N1b N    23.1558  -12.8028
            53  C7a C    21.1272  -14.9013
            54  P1b P    22.3863   -8.6759
            55  C1b C     9.0262  -23.2952
            56  O1a O    11.2646   -2.3106
            57  C5a C    24.4148  -12.1033
            58  O6a O    22.3863  -14.2018
            59  O1c O    20.9175   -8.6760
            60  O1c O    22.3864   -7.2069
            61  O2b O    23.7154   -8.6060
            62  C1b C     7.8369  -23.9946
            63  O5a O    24.4147  -10.7043
            64  C1b C     7.8369  -25.3936
            65  C1b C     6.6479  -26.0931
            66  C1b C     6.6479  -27.4920
            67  C1b C     5.3888  -28.1916
            68  C1b C     5.3888  -29.5905
            69  C1b C    25.6040  -12.8028
            70  C1c C    25.6040  -14.2018
            71  C1b C    26.8630  -14.9013
            72  C1b C    26.8630  -16.3003
            73  C1b C    28.0522  -16.9998
            74  C1b C    28.0522  -18.3988
            75  C1b C    29.2413  -19.0982
            76  C1b C    29.2413  -20.4972
            77  C1b C    30.5004  -21.1968
            78  C1b C    30.5004  -22.5956
            79  C1b C    31.6895  -23.2952
            80  C1b C    31.6895  -24.6941
            81  C1b C    32.8787  -25.3936
            82  C1b C    32.8787  -26.7925
            83  C1b C    34.1377  -27.4920
            84  C1b C    34.1377  -28.8911
            85  C1a C    35.3968  -29.5905
            86  O1a O    24.4148  -14.9013
            87  C1b C    21.1272  -16.3003
            88  C1c C    22.3164  -16.9998
            89  C1b C    22.3164  -18.3988
            90  C1b C    23.5755  -19.0982
            91  C1b C    23.5755  -20.4972
            92  C1b C    24.7646  -21.1968
            93  C1b C    24.7646  -22.5956
            94  C1b C    25.9538  -23.2952
            95  C1b C    25.9538  -24.6941
            96  C1b C    27.2128  -25.3936
            97  C1b C    27.2128  -26.7925
            98  C1b C    28.4020  -27.4920
            99  C1b C    28.4020  -28.8911
            100 C1b C    29.5910  -29.5905
            101 C1a C    29.5910  -30.9895
            102 O1a O    23.5755  -16.3003
            103 C1b C    17.4899  -15.6008
            104 C1b C     4.1997  -30.2901
            105 C1a C     4.1997  -31.6890
            106 C7a C     9.0961  -17.6992
            107 C1b C     9.0961  -19.0982
            108 C1b C     7.8369  -19.7977
            109 C1b C     7.8369  -21.1968
            110 C1b C     6.6479  -21.8962
            111 C1b C     6.6479  -23.2952
            112 C1b C     5.4587  -23.9946
            113 C1b C     5.4587  -25.3936
            114 C1b C     4.2697  -26.0931
            115 C1b C     4.2697  -27.4920
            116 C1b C     3.0105  -28.1916
            117 C1b C     3.0105  -29.5905
            118 C1b C     1.8215  -30.2901
            119 C1a C     1.8215  -31.6890
            120 C1c C    17.4899  -16.9998
            121 C1b C    16.3008  -17.6992
            122 C1b C    16.3008  -19.0982
            123 C1b C    15.1117  -19.7977
            124 C1b C    15.1117  -21.1968
            125 C1b C    13.8526  -21.8962
            126 C1b C    13.8526  -23.2952
            127 C1b C    12.6635  -23.9946
            128 C1b C    12.6635  -25.3936
            129 C1b C    11.4744  -26.0931
            130 C1b C    11.4744  -27.4920
            131 C1b C    10.2152  -28.1916
            132 C1b C    10.2152  -29.5905
            133 C1b C     9.0262  -30.2901
            134 C1b C     9.0262  -31.6890
            135 C1a C     7.8369  -32.3884
            136 O7a O    18.6791  -17.6992
            137 C7a C    18.6791  -19.0982
            138 C1b C    17.4899  -19.7977
            139 C1b C    17.4899  -21.1968
            140 C1b C    16.3008  -21.8962
            141 C1b C    16.3008  -23.2952
            142 C1b C    15.0417  -23.9946
            143 C1b C    15.0417  -25.3936
            144 C1b C    13.8526  -26.0931
            145 C1b C    13.8526  -27.4920
            146 C1b C    12.6635  -28.1916
            147 C1b C    12.6635  -29.5905
            148 C1b C    11.4044  -30.2901
            149 C1b C    11.4044  -31.6890
            150 C1b C    10.2152  -32.3884
            151 C1b C    10.2152  -33.7874
            152 C1b C     9.0262  -34.4869
            153 C1b C     9.0262  -35.8859
            154 C1a C     7.7670  -36.5854
            155 O6a O    19.8682  -19.7977
            156 C1b C    24.9044   -7.9064
            157 C1b C    26.1636   -8.6060
            158 N1a N    27.3526   -7.9064
            159 O6a O     7.8889  -17.0088
BOND        161
            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   43  49 1 #Up
            49   44  50 1
            50   44  51 1 #Down
            51   45  52 1 #Down
            52   46  53 1
            53   47  54 1
            54   48  55 1
            55   50  56 1
            56   52  57 1
            57   53  58 2
            58   54  59 1
            59   54  60 2
            60   54  61 1
            61   55  62 1
            62   57  63 2
            63   62  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68    7  10 1
            69   35  43 1
            70   40  45 1
            71   57  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   81  82 1
            85   82  83 1
            86   83  84 1
            87   84  85 1
            88   70  86 1 #Up
            89   53  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  97  98 1
            101  98  99 1
            102  99 100 1
            103 100 101 1
            104  88 102 1 #Down
            105  14 103 1
            106  68 104 1
            107 104 105 1
            108  27 106 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
            118 115 116 1
            119 116 117 1
            120 117 118 1
            121 118 119 1
            122 103 120 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
            134 131 132 1
            135 132 133 1
            136 133 134 1
            137 134 135 1
            138 120 136 1 #Down
            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
            153 150 151 1
            154 151 152 1
            155 152 153 1
            156 153 154 1
            157 137 155 2
            158  61 156 1
            159 156 157 1
            160 157 158 1
            161 106 159 2

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