KEGG   COMPOUND: C21991
Entry
C21991                      Compound                               

Name
Palmitoleoyl-myristoyl-KDO2-lipid A;
(KDO)2-(palmitoleoyl-myristoyl)-lipid A;
Cold adapted KDO2-lipid A
Formula
C114H208N2O39P2
Exact mass
2291.3829
Mol weight
2292.8088
Structure
Reaction
Pathway
map00540  Lipopolysaccharide biosynthesis
Enzyme
Other DBs
PubChem: 384585052
LinkDB
KCF data

ATOM        157
            1   C1y C    15.6011  -13.5797
            2   C1y C    16.8190  -12.8797
            3   C1y C    14.3927  -12.8797
            4   O7a O    15.6011  -14.9799
            5   C1y C    16.8190  -11.4701
            6   N1b N    18.0269  -13.6498
            7   C1y C    14.3927  -11.4701
            8   O2b O    13.1657  -13.5797
            9   C7a C    14.3927  -15.6894
            10  O2x O    15.6011  -10.7702
            11  O2a O    18.0269  -10.7702
            12  C5a C    18.0269  -14.9799
            13  C1b C    13.1657  -10.7702
            14  P1b P    11.7656  -13.5703
            15  C1b C    14.4025  -17.0892
            16  O6a O    13.1751  -14.9892
            17  C1b C    19.2450  -10.0703
            18  C1b C    19.2450  -15.6798
            19  O5a O    16.8284  -15.6798
            20  O2a O    13.1657   -9.3702
            21  O1c O    11.7561  -12.1700
            22  O1c O    10.3559  -13.5703
            23  O1c O    11.7561  -14.9799
            24  C1c C    13.1751  -17.7891
            25  C1y C    20.4721  -10.7702
            26  C1c C    19.2544  -17.0892
            27  C1z C    13.1559   -7.9606
            28  C1b C    13.1751  -19.1989
            29  O7a O    11.9574  -17.0892
            30  C1y C    20.4721  -12.1798
            31  O2x O    21.6803  -10.0703
            32  O7a O    20.5421  -17.7988
            33  C1b C    18.0366  -17.7891
            34  C1x C    11.9382   -8.6608
            35  O2x O    13.1559   -6.5511
            36  C6a C    14.4312   -8.4595
            37  C1b C    11.9668  -19.8988
            38  C1y C    21.6803  -12.8797
            39  O1a O    19.2450  -12.6695
            40  C1y C    22.8983  -10.7702
            41  C7a C    20.4818  -19.1989
            42  C1b C    18.0366  -19.1894
            43  C1y C    10.7202   -7.9606
            44  C1y C    11.9382   -5.8510
            45  O6a O    14.4284   -9.8402
            46  O6a O    15.5916   -7.7209
            47  C1b C    11.9668  -21.2989
            48  C1y C    22.8983  -12.1798
            49  O7a O    21.6803  -14.2800
            50  O2b O    24.1062  -10.0703
            51  C1b C    19.2642  -19.8988
            52  O6a O    21.6995  -19.8988
            53  C1b C    16.8190  -19.8988
            54  O2a O     9.6271   -8.7086
            55  C1y C    10.7202   -6.5511
            56  C1c C    11.8231   -4.4129
            57  C1b C    10.7491  -22.0085
            58  N1b N    24.1062  -12.8797
            59  C7a C    22.9078  -14.9799
            60  P1b P    24.1062   -8.6703
            61  C1b C    19.2642  -21.3084
            62  C1b C    16.8190  -21.3084
            63  C1z C     8.4477   -9.4183
            64  O1a O     9.4833   -5.9279
            65  C1b C    12.9831   -3.6648
            66  O1a O    10.5862   -3.7894
            67  C1b C    10.7491  -23.4084
            68  C5a C    25.3336  -12.1798
            69  C1b C    22.9078  -16.3894
            70  O6a O    24.1159  -14.3500
            71  O1c O    22.7065   -8.6608
            72  O1c O    24.0968   -7.2607
            73  O1c O    25.5063   -8.6703
            74  C1b C    18.0559  -22.0085
            75  C1b C    15.6011  -21.9988
            76  O2x O     7.2300   -8.7662
            77  C1x C     8.4765  -10.8786
            78  C6a C     9.6368  -10.1087
            79  O1a O    12.9161   -2.2843
            80  C1b C     9.5410  -24.1082
            81  C1b C    26.6118  -12.8797
            82  O5a O    25.3242  -10.7702
            83  C1c C    24.1159  -17.0892
            84  C1b C    18.0559  -23.4181
            85  C1b C    15.6108  -23.4084
            86  C1y C     6.0410   -9.4853
            87  C1y C     7.2971  -11.5470
            88  O6a O    10.8353   -9.3991
            89  O6a O     9.6559  -11.4893
            90  C1b C     9.5315  -25.5178
            91  C1c C    26.6216  -14.2800
            92  C1b C    24.1159  -18.4892
            93  O1a O    25.3336  -16.3796
            94  C1b C    16.8476  -24.1180
            95  C1b C    14.4025  -24.1180
            96  C1y C     5.9998  -10.8663
            97  C1c C     4.8136   -8.8140
            98  O1a O     7.3260  -12.9276
            99  C1b C     8.3232  -26.2180
            100 C1b C    27.7596  -14.9799
            101 O1a O    25.5438  -15.1200
            102 C1b C    25.3434  -19.1894
            103 C1b C    16.8476  -25.5276
            104 C1b C    14.4025  -25.5178
            105 O1a O     4.8711  -11.5949
            106 C1b C     4.8550   -7.4334
            107 O1a O     3.6343   -9.5428
            108 C1b C     8.3134  -27.6178
            109 C1b C    27.8202  -16.4085
            110 C1b C    25.3434  -20.5990
            111 C1b C    15.6299  -26.2275
            112 C1b C    13.1848  -26.2180
            113 O1a O     3.5670   -6.7814
            114 C1b C     7.1053  -28.3178
            115 C1b C    28.9870  -17.1276
            116 C1b C    26.5516  -21.3084
            117 C1b C    13.1848  -27.6276
            118 C1a C     7.1658  -29.7273
            119 C1b C    28.9870  -18.5468
            120 C1b C    26.5611  -22.7085
            121 C1a C    11.9766  -28.3275
            122 C1b C    30.2146  -19.2661
            123 C1b C    27.7694  -23.3988
            124 C1b C    30.2049  -20.6660
            125 C1b C    27.7694  -24.7986
            126 C1b C    31.4228  -21.3756
            127 C1b C    28.9870  -25.5084
            128 C1b C    31.4131  -22.7754
            129 C1b C    28.9776  -26.9082
            130 C1b C    32.6311  -23.4851
            131 C1b C    30.1954  -27.6084
            132 C1b C    32.6213  -24.8849
            133 C1a C    30.1954  -29.0179
            134 C1a C    33.8389  -25.5945
            135 C2b C    15.6299  -27.6267
            136 C2b C    16.8417  -28.3263
            137 C1b C    18.0535  -27.6267
            138 C1b C    19.2653  -28.3263
            139 C1b C    20.4771  -27.6267
            140 C1b C    21.6888  -28.3263
            141 C1b C    22.9006  -27.6267
            142 C1a C    24.1124  -28.3263
            143 C7a C    10.7592  -17.7826
            144 C1b C    10.7589  -19.1830
            145 C1b C     9.5461  -19.8828
            146 C1b C     9.5457  -21.2830
            147 C1b C     8.3329  -21.9828
            148 C1b C     8.3326  -23.3830
            149 C1b C     7.1198  -24.0828
            150 C1b C     7.1194  -25.4831
            151 C1b C     5.9065  -26.1829
            152 C1b C     5.9062  -27.5831
            153 C1b C     4.6934  -28.2830
            154 C1b C     4.6931  -29.6832
            155 C1b C     3.4803  -30.3831
            156 C1a C     3.4799  -31.7834
            157 O6a O     9.5635  -17.0928
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
            28   24  29 1 #Up
            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   30  38 1
            38   30  39 1 #Down
            39   31  40 1
            40   32  41 1
            41   33  42 1
            42   34  43 1
            43   35  44 1
            44   36  45 1
            45   36  46 2
            46   37  47 1
            47   38  48 1
            48   38  49 1 #Up
            49   40  50 1 #Down
            50   41  51 1
            51   41  52 2
            52   42  53 1
            53   43  54 1 #Up
            54   43  55 1
            55   44  56 1 #Up
            56   47  57 1
            57   48  58 1 #Down
            58   49  59 1
            59   50  60 1
            60   51  61 1
            61   53  62 1
            62   63  54 1 #Down
            63   55  64 1 #Up
            64   56  65 1
            65   56  66 1 #Down
            66   57  67 1
            67   58  68 1
            68   59  69 1
            69   59  70 2
            70   60  71 1
            71   60  72 1
            72   60  73 2
            73   61  74 1
            74   62  75 1
            75   63  76 1
            76   63  77 1
            77   63  78 1 #Up
            78   65  79 1
            79   67  80 1
            80   68  81 1
            81   68  82 2
            82   69  83 1
            83   74  84 1
            84   75  85 1
            85   76  86 1
            86   77  87 1
            87   78  88 1
            88   78  89 2
            89   80  90 1
            90   81  91 1
            91   83  92 1
            92   83  93 1 #Down
            93   84  94 1
            94   85  95 1
            95   86  96 1
            96   86  97 1 #Up
            97   87  98 1 #Up
            98   90  99 1
            99   91 100 1
            100  91 101 1 #Up
            101  92 102 1
            102  94 103 1
            103  95 104 1
            104  96 105 1 #Up
            105  97 106 1
            106  97 107 1 #Down
            107  99 108 1
            108 100 109 1
            109 102 110 1
            110 103 111 1
            111 104 112 1
            112 106 113 1
            113 108 114 1
            114 109 115 1
            115 110 116 1
            116 112 117 1
            117 114 118 1
            118 115 119 1
            119 116 120 1
            120 117 121 1
            121 119 122 1
            122 120 123 1
            123 122 124 1
            124 123 125 1
            125 124 126 1
            126 125 127 1
            127 126 128 1
            128 127 129 1
            129 128 130 1
            130 129 131 1
            131 130 132 1
            132 131 133 1
            133 132 134 1
            134   7  10 1
            135  40  48 1
            136  44  55 1
            137  87  96 1
            138 111 135 1
            139 135 136 2
            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  29 143 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
            154 150 151 1
            155 151 152 1
            156 152 153 1
            157 153 154 1
            158 154 155 1
            159 155 156 1
            160 143 157 2

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