KEGG   COMPOUND: C22003
Entry
C22003                      Compound                               

Name
(S)-2-Hydroxymyristate-modified lipid A
Formula
C110H202N2O40P2
Exact mass
2253.3309
Mol weight
2254.7178
Structure
Reaction
Pathway
map00540  Lipopolysaccharide biosynthesis
Enzyme
1.14.11.-
Other DBs
PubChem: 384585064
LinkDB
KCF data

ATOM        154
            1   C1y C    15.4580  -13.5279
            2   C1y C    16.6671  -12.8285
            3   C1y C    14.2492  -12.8285
            4   O7a O    15.4580  -14.9167
            5   C1y C    16.6671  -11.4397
            6   N1b N    17.8661  -13.5279
            7   C1y C    14.2492  -11.4397
            8   O2b O    13.0401  -13.5279
            9   C7a C    14.2591  -15.6162
            10  O2x O    15.4580  -10.7403
            11  O2a O    17.8661  -10.7403
            12  C5a C    17.8661  -14.9167
            13  C1b C    13.0401  -10.7403
            14  P1b P    11.6416  -13.5178
            15  C1b C    14.2591  -17.0047
            16  O6a O    13.0401  -14.9268
            17  C1b C    19.0652  -10.0410
            18  C1b C    19.0652  -15.6162
            19  O5a O    16.6671  -15.6162
            20  O2a O    13.0303   -9.3418
            21  O1c O    11.6316  -12.1291
            22  O1c O    10.2529  -13.5178
            23  O1c O    11.6316  -14.9167
            24  C1c C    13.0503  -17.7141
            25  C1y C    20.2840  -10.7403
            26  C1c C    19.0750  -17.0147
            27  C1z C    13.0204   -7.9430
            28  O7a O    11.3506  -16.6640
            29  C1b C    13.0503  -19.1028
            30  C1y C    20.2840  -12.1392
            31  O2x O    21.4827  -10.0410
            32  O7a O    20.2840  -17.7141
            33  C1b C    17.8661  -17.7043
            34  C1x C    11.8215   -8.6423
            35  O2x O    13.0204   -6.5542
            36  C6a C    14.2892   -8.4525
            37  C1b C    11.8416  -19.7924
            38  C1y C    21.4827  -12.8285
            39  O1a O    19.0652  -12.4807
            40  C1y C    22.6918  -10.7403
            41  C7a C    20.2939  -19.1028
            42  C1b C    17.8661  -19.1028
            43  C1y C    10.6026   -7.9430
            44  C1y C    11.8215   -5.8547
            45  O6a O    14.2796   -9.8212
            46  O6a O    15.4482   -7.7131
            47  C1b C    11.8416  -21.1912
            48  C1y C    22.6918  -12.1392
            49  O7a O    21.4827  -14.2274
            50  O2b O    23.8908  -10.0410
            51  C1b C    19.0851  -19.8024
            52  O6a O    21.5028  -19.7924
            53  C1b C    16.6671  -19.7924
            54  O2a O     9.5236   -8.6921
            55  C1y C    10.6026   -6.5542
            56  C1c C    11.7016   -4.4362
            57  C1b C    10.6325  -21.8905
            58  N1b N    24.7254  -12.8285
            59  C7a C    22.7017  -14.9167
            60  P1b P    23.9006   -8.6522
            61  C1b C    19.0851  -21.1912
            62  C1b C    16.6671  -21.1912
            63  C1z C     8.3545   -9.4016
            64  O1a O     9.3734   -5.9248
            65  C1b C    12.8504   -3.6768
            66  O1a O    10.4724   -3.8066
            67  C1b C    10.6325  -23.2894
            68  C5a C    25.9444  -12.1392
            69  C1b C    22.7017  -16.3155
            70  O6a O    23.9006  -14.2172
            71  O1c O    22.5021   -8.6423
            72  O1c O    23.8908   -7.2536
            73  O1c O    25.2893   -8.6522
            74  C1b C    17.8862  -21.9007
            75  C1b C    15.4580  -21.8905
            76  O2x O     7.1456   -8.7422
            77  C1x C     8.3845  -10.7803
            78  C6a C     9.5436  -10.0810
            79  O1a O    12.8501   -2.3080
            80  C1b C     9.4335  -23.9785
            81  C1b C    27.1531  -12.8285
            82  O5a O    25.9444  -10.7403
            83  C1c C    23.9006  -17.0047
            84  C1b C    17.8960  -23.2894
            85  C1b C    15.4580  -23.2792
            86  C1y C     5.9565   -9.4615
            87  C1y C     7.2057  -11.4997
            88  O6a O    10.7222   -9.3818
            89  O6a O     9.5534  -11.4496
            90  C1b C     9.4237  -25.3673
            91  C1c C    27.1531  -14.2172
            92  C1b C    23.9006  -18.4037
            93  O1a O    25.1196  -16.3155
            94  C1b C    16.6871  -23.9884
            95  C1b C    14.2591  -23.9785
            96  C1y C     5.9271  -10.8401
            97  C1c C     4.7478   -8.7921
            98  O1a O     7.2456  -12.8786
            99  C1b C     8.2247  -26.0668
            100 C1b C    28.3521  -14.9167
            101 O1a O    25.9444  -14.9167
            102 C1b C    25.1196  -19.0930
            103 C1b C    16.6871  -25.3776
            104 C1b C    14.2591  -25.3776
            105 O1a O     4.8077  -11.5598
            106 C1b C     4.7876   -7.4234
            107 O1a O     3.5688   -9.5214
            108 C1b C     8.2247  -27.4654
            109 C1b C    28.3521  -16.3356
            110 C1b C    25.1196  -20.4916
            111 C1b C    15.4882  -26.0766
            112 C1b C    13.0503  -26.0766
            113 O1a O     3.5789   -6.7741
            114 C1b C     7.0157  -28.1550
            115 C1b C    29.5711  -17.0448
            116 C1b C    26.3186  -21.1912
            117 C1b C    15.4882  -27.4756
            118 C1b C    13.0602  -27.4654
            119 C1a C     7.0157  -29.5437
            120 C1b C    29.5608  -18.4535
            121 C1b C    26.3286  -22.5798
            122 C1b C    14.2791  -28.1649
            123 C1a C    11.8514  -28.1649
            124 C1b C    30.7901  -19.1627
            125 C1b C    27.5374  -23.2693
            126 C1b C    14.2791  -29.5636
            127 C1b C    30.7797  -20.5619
            128 C1b C    27.5275  -24.6679
            129 C1a C    13.0802  -30.2631
            130 C1b C    31.9889  -21.2611
            131 C1b C    28.7262  -25.3575
            132 C1b C    31.9788  -22.6498
            133 C1b C    28.7262  -26.7562
            134 C1b C    33.1879  -23.3591
            135 C1b C    29.9352  -27.4555
            136 C1b C    33.1777  -24.7479
            137 C1a C    29.9352  -28.8442
            138 C1a C    34.3868  -25.4474
            139 C7a C    10.1531  -17.3950
            140 C1c C    10.1515  -18.7980
            141 C1b C     8.9357  -19.4980
            142 C1b C     8.9340  -20.9010
            143 C1b C     7.7181  -21.6009
            144 C1b C     7.7165  -23.0039
            145 C1b C     6.5007  -23.7039
            146 C1b C     6.4990  -25.1069
            147 C1b C     5.2831  -25.8069
            148 C1b C     5.2815  -27.2098
            149 C1b C     4.0657  -27.9099
            150 C1b C     4.0640  -29.3128
            151 C1b C     2.8481  -30.0128
            152 C1a C     2.8465  -31.4157
            153 O1a O    11.3148  -19.4422
            154 O6a O     8.9485  -16.7180
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    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 #Up
            28   24  29 1
            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   29  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
            116 111 117 1
            117 112 118 1
            118 114 119 1
            119 115 120 1
            120 116 121 1
            121 117 122 1
            122 118 123 1
            123 120 124 1
            124 121 125 1
            125 122 126 1
            126 124 127 1
            127 125 128 1
            128 126 129 1
            129 127 130 1
            130 128 131 1
            131 130 132 1
            132 131 133 1
            133 132 134 1
            134 133 135 1
            135 134 136 1
            136 135 137 1
            137 136 138 1
            138   7  10 1
            139  40  48 1
            140  44  55 1
            141  87  96 1
            142  28 139 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
            154 150 151 1
            155 151 152 1
            156 140 153 1 #Up
            157 139 154 2

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