KEGG   COMPOUND: C21993
Entry
C21993                      Compound                               

Name
C16-KDO2-lipid A;
Palmitoylated KDO2-lipid A;
Palmitoyl-KDO2-lipid A
Formula
C126H232N2O40P2
Exact mass
2475.5657
Mol weight
2477.1272
Structure
Reaction
Pathway
map00540  Lipopolysaccharide biosynthesis
Enzyme
Other DBs
PubChem: 384585054
LinkDB
KCF data

ATOM        170
            1   C1y C    47.6700  -16.2400
            2   C1y C    48.9300  -15.5400
            3   C1y C    46.4800  -15.5400
            4   O7a O    47.6700  -17.6400
            5   C1y C    48.9300  -14.1400
            6   N1b N    50.1200  -16.2400
            7   C1y C    46.4800  -14.1400
            8   O2b O    45.2200  -16.1700
            9   C7a C    46.4800  -18.3400
            10  O2x O    47.6700  -13.4400
            11  O2a O    50.1200  -13.4400
            12  C5a C    50.1200  -17.6400
            13  C1b C    45.2900  -13.4400
            14  P1b P    43.8200  -16.1700
            15  C1b C    46.4800  -19.7400
            16  O6a O    45.2200  -17.6400
            17  C1b C    51.3100  -12.7400
            18  C1b C    51.3100  -18.3400
            19  O5a O    48.9300  -18.3400
            20  O2a O    45.2900  -11.9700
            21  O1c O    43.8200  -14.7700
            22  O1c O    42.4200  -16.1700
            23  O1c O    43.8200  -17.6400
            24  C1c C    45.2900  -20.4400
            25  C1y C    52.5000  -13.4400
            26  C1c C    51.3100  -19.7400
            27  O7a O    44.0300  -19.7400
            28  C1b C    45.2900  -21.8400
            29  C1y C    52.5000  -14.8400
            30  O2x O    53.7600  -12.7400
            31  O7a O    52.5700  -20.4400
            32  C1b C    50.1200  -20.4400
            33  C7a C    42.8400  -20.4400
            34  C1b C    44.0300  -22.5400
            35  C1y C    53.7600  -15.5400
            36  O1a O    51.3100  -15.4000
            37  C1y C    54.9500  -13.4400
            38  C7a C    52.5700  -21.8400
            39  C1b C    50.1200  -21.8400
            40  C1b C    42.8400  -21.8400
            41  O6a O    41.6500  -19.7400
            42  C1b C    44.0300  -23.9400
            43  C1y C    54.9500  -14.8400
            44  O7a O    53.7600  -16.9400
            45  O2b O    56.1400  -12.7400
            46  C1b C    51.3100  -22.5400
            47  O6a O    53.7600  -22.5400
            48  C1b C    48.9300  -22.5400
            49  C1b C    41.6500  -22.5400
            50  C1b C    42.8400  -24.6400
            51  N1b N    56.1400  -15.5400
            52  P1b P    56.1400  -11.3400
            53  C1b C    51.3100  -23.9400
            54  C1b C    48.9300  -23.9400
            55  C1b C    41.6500  -23.9400
            56  C1b C    42.8400  -26.0400
            57  O1c O    54.7400  -11.2700
            58  O1c O    56.1400   -9.8700
            59  O1c O    57.5400  -11.3400
            60  C1b C    50.1200  -24.6400
            61  C1b C    47.6700  -24.6400
            62  C1b C    40.3900  -24.6400
            63  C1b C    41.6500  -26.7400
            64  C1b C    50.1200  -26.0400
            65  C1b C    47.6700  -26.0400
            66  C1b C    40.3900  -26.0400
            67  C1b C    41.6500  -28.1400
            68  C1b C    48.9300  -26.7400
            69  C1b C    46.4800  -26.7400
            70  C1b C    39.2000  -26.7400
            71  C1b C    40.3900  -28.8400
            72  C1b C    48.9300  -28.1400
            73  C1b C    46.4800  -28.1400
            74  C1b C    39.2000  -28.1400
            75  C1b C    40.3900  -30.2400
            76  C1b C    47.7400  -28.8400
            77  C1b C    45.2900  -28.8400
            78  C1b C    38.0100  -28.8400
            79  C1b C    39.2000  -30.9400
            80  C1b C    47.7400  -30.2400
            81  C1b C    45.2900  -30.2400
            82  C1b C    38.0100  -30.2400
            83  C1a C    39.2000  -32.3400
            84  C1b C    46.4800  -30.9400
            85  C1a C    44.0300  -30.9400
            86  C1b C    36.8200  -30.9400
            87  C1b C    46.4800  -32.3400
            88  C1b C    36.8200  -32.3400
            89  C1a C    45.2900  -33.0400
            90  C1b C    35.5600  -33.0400
            91  C1a C    35.5600  -34.4400
            92  C7a C    54.7400  -17.9200
            93  C1b C    54.3900  -19.2500
            94  C1c C    55.3700  -20.2300
            95  C1b C    55.0200  -21.5600
            96  C1b C    56.0000  -22.6100
            97  C1b C    55.6500  -23.9400
            98  C1b C    56.6300  -24.9200
            99  C1b C    56.2800  -26.2500
            100 C1b C    57.2600  -27.3000
            101 C1b C    56.9100  -28.6300
            102 C1b C    57.8900  -29.6100
            103 C1b C    57.5400  -30.9400
            104 C1b C    58.5200  -31.9900
            105 C1a C    58.1700  -33.3200
            106 O6a O    56.0700  -17.5000
            107 O1a O    56.7000  -19.8800
            108 C5a C    57.3300  -16.1700
            109 C1b C    57.3300  -17.5700
            110 C1c C    58.5900  -18.2700
            111 C1b C    58.5900  -19.6700
            112 C1b C    59.7800  -20.3700
            113 C1b C    59.7800  -21.7700
            114 C1b C    60.9700  -22.4700
            115 C1b C    61.0400  -23.8700
            116 C1b C    62.2300  -24.5700
            117 C1b C    62.2300  -25.9700
            118 C1b C    63.4200  -26.6700
            119 C1b C    63.4200  -28.0700
            120 C1b C    64.6800  -28.7700
            121 C1a C    64.6800  -30.1700
            122 O5a O    58.5900  -15.4700
            123 O7a O    59.7800  -17.5700
            124 C7a C    60.9700  -18.2700
            125 C1b C    60.9700  -19.6700
            126 C1b C    62.2300  -20.3700
            127 C1b C    62.2300  -21.7700
            128 C1b C    63.4200  -22.4700
            129 C1b C    63.4200  -23.8700
            130 C1b C    64.6800  -24.5700
            131 C1b C    64.6800  -25.9700
            132 C1b C    65.8700  -26.6700
            133 C1b C    65.8700  -28.0700
            134 C1b C    67.0600  -28.7700
            135 C1b C    67.0600  -30.1700
            136 C1b C    68.3200  -30.8700
            137 C1b C    68.3200  -32.2700
            138 C1b C    69.5100  -32.9700
            139 C1a C    69.5100  -34.3700
            140 O6a O    62.2300  -17.5700
            141 C1z C    45.2900  -10.5700
            142 C1x C    44.1000  -11.2700
            143 O2x O    45.2900   -9.1700
            144 C6a C    46.5500  -11.0600
            145 C1y C    42.8400  -10.5700
            146 C1y C    44.1000   -8.4700
            147 O6a O    46.5500  -12.4600
            148 O6a O    47.7400  -10.3600
            149 O2a O    41.7900  -11.3400
            150 C1y C    42.8400   -9.1700
            151 C1c C    43.9600   -7.0700
            152 C1z C    40.6000  -12.0400
            153 O1a O    41.6500   -8.5400
            154 C1b C    45.1500   -6.3000
            155 O1a O    42.7700   -6.4400
            156 O2x O    39.4100  -11.4100
            157 C1x C    40.6000  -13.4400
            158 C6a C    41.7900  -12.7400
            159 O1a O    45.1500   -4.9000
            160 C1y C    38.2200  -12.1100
            161 C1y C    39.4800  -14.1400
            162 O6a O    42.9800  -12.0400
            163 O6a O    41.7900  -14.0700
            164 C1y C    38.2200  -13.5100
            165 C1c C    36.9600  -11.4100
            166 O1a O    39.4800  -15.5400
            167 O1a O    37.0300  -14.2100
            168 C1b C    36.9600  -10.0800
            169 O1a O    35.8400  -12.1800
            170 O1a O    35.7700   -9.3800
BOND        173
            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   24  27 1 #Up
            27   24  28 1
            28   25  29 1
            29   25  30 1
            30   26  31 1 #Down
            31   26  32 1
            32   27  33 1
            33   28  34 1
            34   29  35 1
            35   29  36 1 #Down
            36   30  37 1
            37   31  38 1
            38   32  39 1
            39   33  40 1
            40   33  41 2
            41   34  42 1
            42   35  43 1
            43   35  44 1 #Up
            44   37  45 1 #Down
            45   38  46 1
            46   38  47 2
            47   39  48 1
            48   40  49 1
            49   42  50 1
            50   43  51 1 #Down
            51   45  52 1
            52   46  53 1
            53   48  54 1
            54   49  55 1
            55   50  56 1
            56   52  57 1
            57   52  58 1
            58   52  59 2
            59   53  60 1
            60   54  61 1
            61   55  62 1
            62   56  63 1
            63   60  64 1
            64   61  65 1
            65   62  66 1
            66   63  67 1
            67   64  68 1
            68   65  69 1
            69   66  70 1
            70   67  71 1
            71   68  72 1
            72   69  73 1
            73   70  74 1
            74   71  75 1
            75   72  76 1
            76   73  77 1
            77   74  78 1
            78   75  79 1
            79   76  80 1
            80   77  81 1
            81   78  82 1
            82   79  83 1
            83   80  84 1
            84   81  85 1
            85   82  86 1
            86   84  87 1
            87   86  88 1
            88   87  89 1
            89   88  90 1
            90   90  91 1
            91    7  10 1
            92   37  43 1
            93   44  92 1
            94   92  93 1
            95   93  94 1
            96   94  95 1
            97   95  96 1
            98   96  97 1
            99   97  98 1
            100  98  99 1
            101  99 100 1
            102 100 101 1
            103 101 102 1
            104 102 103 1
            105 103 104 1
            106 104 105 1
            107  92 106 2
            108  94 107 1 #Down
            109  51 108 1
            110 108 109 1
            111 109 110 1
            112 110 111 1
            113 111 112 1
            114 112 113 1
            115 113 114 1
            116 114 115 1
            117 115 116 1
            118 116 117 1
            119 117 118 1
            120 118 119 1
            121 119 120 1
            122 120 121 1
            123 108 122 2
            124 110 123 1 #Down
            125 123 124 1
            126 124 125 1
            127 125 126 1
            128 126 127 1
            129 127 128 1
            130 128 129 1
            131 129 130 1
            132 130 131 1
            133 131 132 1
            134 132 133 1
            135 133 134 1
            136 134 135 1
            137 135 136 1
            138 136 137 1
            139 137 138 1
            140 138 139 1
            141 124 140 2
            142  20 141 1
            143 141 142 1
            144 141 143 1
            145 141 144 1 #Up
            146 142 145 1
            147 143 146 1
            148 144 147 1
            149 144 148 2
            150 145 149 1 #Up
            151 145 150 1
            152 146 151 1 #Up
            153 152 149 1 #Down
            154 150 153 1 #Up
            155 151 154 1
            156 151 155 1 #Down
            157 152 156 1
            158 152 157 1
            159 152 158 1 #Up
            160 154 159 1
            161 156 160 1
            162 157 161 1
            163 158 162 1
            164 158 163 2
            165 160 164 1
            166 160 165 1 #Up
            167 161 166 1 #Up
            168 164 167 1 #Up
            169 165 168 1
            170 165 169 1 #Down
            171 168 170 1
            172 146 150 1
            173 161 164 1

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