KEGG   COMPOUND: C21995Help
Entry
C21995                      Compound                               

Name
1-PEtN-KDO2-lipid A;
H. pylori KDO2-lipid A 1-(2-aminoethyl phosphate)
Formula
C130H243N3O39P2
Exact mass
2532.6599
Mol weight
2534.2646
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        3.2.1.144
KCF data Show

ATOM        174
            1   C1y C    13.9478  -13.5214
            2   C1y C    12.7570  -12.8209
            3   C1y C    15.2087  -12.8209
            4   O7a O    13.9478  -14.9224
            5   C1y C    12.7570  -11.4199
            6   O2b O    11.5661  -13.5214
            7   C1y C    15.2087  -11.4199
            8   N1b N    16.3996  -13.5214
            9   C7a C    12.7570  -15.6228
            10  O2x O    13.9478  -10.7195
            11  C1b C    11.4961  -10.7195
            12  P1b P    10.1651  -13.5214
            13  O2a O    16.3996  -10.7195
            14  C5a C    16.3996  -14.9224
            15  C1b C    12.7570  -17.0238
            16  O6a O    11.5661  -14.9224
            17  O2a O    11.4961   -9.3185
            18  O1c O    10.1651  -12.1204
            19  O1c O     8.7641  -13.5214
            20  O1c O    10.1651  -14.9224
            21  C1b C    17.5904  -10.0891
            22  O5a O    15.2087  -15.6228
            23  C1c C    11.5661  -17.7244
            24  C1z C    11.5661   -7.9175
            25  C1y C    18.8512  -10.7195
            26  C1b C    11.5661  -19.1253
            27  O7a O    10.3754  -17.0238
            28  C1x C    10.3052   -8.6179
            29  O2x O    11.5661   -6.5165
            30  C6a C    12.8270   -8.4779
            31  C1y C    18.8512  -12.1204
            32  O2x O    20.0421  -10.0891
            33  C1b C    10.3754  -19.8258
            34  C1y C     9.1145   -7.9175
            35  C1y C    10.3052   -5.8161
            36  O6a O    12.8971   -9.6688
            37  O6a O    13.9478   -7.7074
            38  C1y C    20.0421  -12.8209
            39  O1a O    17.5904  -12.4707
            40  C1y C    21.2329  -10.7195
            41  C1b C    10.3754  -21.2267
            42  O2a O     7.9937   -8.6881
            43  C1y C     9.1145   -6.5165
            44  C1c C    10.2352   -4.4151
            45  C1y C    21.2329  -12.1204
            46  O7a O    20.0421  -14.2219
            47  O2b O    22.4937  -10.0891
            48  C1b C     9.1145  -21.9273
            49  C1z C     6.8729   -9.3886
            50  O1a O     7.8536   -5.8862
            51  C1b C    11.3560   -3.6446
            52  O1a O     8.9744   -3.7847
            53  N1b N    23.2644  -12.8209
            54  C7a C    21.2329  -14.9224
            55  P1b P    22.4937   -8.6881
            56  C1b C     9.1145  -23.3283
            57  O2x O     5.6120   -8.7581
            58  C1x C     6.8729  -10.7896
            59  C6a C     8.0637  -10.0891
            60  O1a O    11.3560   -2.3136
            61  C5a C    24.5252  -12.1204
            62  O6a O    22.4937  -14.2219
            63  O1c O    21.0228   -8.6879
            64  O1c O    22.4937   -7.2171
            65  O2b O    23.8247   -8.6179
            66  C1b C     7.9236  -24.0287
            67  C1y C     4.4211   -9.4586
            68  C1y C     5.6820  -11.4900
            69  O6a O     9.2546   -9.3886
            70  O6a O     8.0637  -11.4900
            71  O5a O    24.5252  -10.7195
            72  C1b C     7.9236  -25.4298
            73  C1y C     4.4211  -10.8596
            74  C1c C     3.2304   -8.8282
            75  O1a O     5.6820  -12.8910
            76  C1b C     6.7328  -26.1303
            77  O1a O     3.3004  -11.5601
            78  C1b C     3.2304   -7.4273
            79  O1a O     2.0395   -9.5287
            80  C1b C     6.7328  -27.5313
            81  O1a O     1.9695   -6.7967
            82  C1b C     5.4719  -28.2317
            83  C1b C     5.4719  -29.6327
            84  C1b C    25.7161  -12.8209
            85  C1c C    25.7161  -14.2219
            86  C1b C    26.9770  -14.9224
            87  C1b C    26.9770  -16.3234
            88  C1b C    28.1678  -17.0238
            89  C1b C    28.1678  -18.4248
            90  C1b C    29.3586  -19.1253
            91  C1b C    29.3586  -20.5263
            92  C1b C    30.6195  -21.2267
            93  C1b C    30.6195  -22.6277
            94  C1b C    31.8103  -23.3283
            95  C1b C    31.8103  -24.7293
            96  C1b C    33.0011  -25.4298
            97  C1b C    33.0011  -26.8308
            98  C1b C    34.2620  -27.5313
            99  C1b C    34.2620  -28.9323
            100 C1a C    35.4529  -29.6327
            101 O1a O    24.5252  -14.9224
            102 C1b C    21.2329  -16.3234
            103 C1c C    22.4237  -17.0238
            104 C1b C    22.4237  -18.4248
            105 C1b C    23.6846  -19.1253
            106 C1b C    23.6846  -20.5263
            107 C1b C    24.8755  -21.2267
            108 C1b C    24.8755  -22.6277
            109 C1b C    26.0663  -23.3283
            110 C1b C    26.0663  -24.7293
            111 C1b C    27.3272  -25.4298
            112 C1b C    27.3272  -26.8308
            113 C1b C    28.5180  -27.5313
            114 C1b C    28.5180  -28.9323
            115 C1b C    29.7089  -29.6327
            116 C1a C    29.7089  -31.0337
            117 O1a O    23.6846  -16.3234
            118 C1b C    17.5904  -15.6228
            119 C1b C     4.2810  -30.3333
            120 C1a C     4.2810  -31.7342
            121 C7a C     9.1845  -17.7244
            122 C1b C     9.1845  -19.1253
            123 C1b C     7.9236  -19.8258
            124 C1b C     7.9236  -21.2267
            125 C1b C     6.7328  -21.9273
            126 C1b C     6.7328  -23.3283
            127 C1b C     5.5419  -24.0287
            128 C1b C     5.5419  -25.4298
            129 C1b C     4.3511  -26.1303
            130 C1b C     4.3511  -27.5313
            131 C1b C     3.0902  -28.2317
            132 C1b C     3.0902  -29.6327
            133 C1b C     1.8994  -30.3333
            134 C1a C     1.8994  -31.7342
            135 C1c C    17.5904  -17.0238
            136 C1b C    16.3996  -17.7244
            137 C1b C    16.3996  -19.1253
            138 C1b C    15.2087  -19.8258
            139 C1b C    15.2087  -21.2267
            140 C1b C    13.9478  -21.9273
            141 C1b C    13.9478  -23.3283
            142 C1b C    12.7570  -24.0287
            143 C1b C    12.7570  -25.4298
            144 C1b C    11.5661  -26.1303
            145 C1b C    11.5661  -27.5313
            146 C1b C    10.3052  -28.2317
            147 C1b C    10.3052  -29.6327
            148 C1b C     9.1145  -30.3333
            149 C1b C     9.1145  -31.7342
            150 C1a C     7.9236  -32.4347
            151 O7a O    18.7812  -17.7244
            152 C7a C    18.7812  -19.1253
            153 C1b C    17.5904  -19.8258
            154 C1b C    17.5904  -21.2267
            155 C1b C    16.3996  -21.9273
            156 C1b C    16.3996  -23.3283
            157 C1b C    15.1387  -24.0287
            158 C1b C    15.1387  -25.4298
            159 C1b C    13.9478  -26.1303
            160 C1b C    13.9478  -27.5313
            161 C1b C    12.7570  -28.2317
            162 C1b C    12.7570  -29.6327
            163 C1b C    11.4961  -30.3333
            164 C1b C    11.4961  -31.7342
            165 C1b C    10.3052  -32.4347
            166 C1b C    10.3052  -33.8356
            167 C1b C     9.1145  -34.5362
            168 C1b C     9.1145  -35.9371
            169 C1a C     7.8536  -36.6376
            170 O6a O    19.9720  -19.8258
            171 C1b C    25.0125   -7.9102
            172 C1b C    26.2250   -8.6101
            173 N1a N    27.4373   -7.9102
            174 O6a O     7.9509  -17.0189
BOND        177
            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 2
            64   55  65 1
            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  65 171 1
            175 171 172 1
            176 172 173 1
            177 121 174 2

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