KEGG   COMPOUND: C22068
Entry
C22068                      Compound                               
Name
H. pylori KDO2-lipid IVA
Formula
C96H178N2O37P2
Exact mass
2013.1584
Mol weight
2014.3792
Structure
Reaction
Pathway
map00540  Lipopolysaccharide biosynthesis
map01100  Metabolic pathways
Enzyme
2.3.1.-
Brite
Lipids [BR:br08002]
 SL  Saccharolipids
  SL02 Acylaminosugar glycans
   C22068  H. pylori KDO2-lipid IVA
Other DBs
PubChem: 384585128
LinkDB
KCF data

ATOM        137
            1   C1y C    13.8924  -13.5346
            2   C1y C    12.6826  -12.8367
            3   C1y C    15.1025  -12.8367
            4   O7a O    13.8924  -14.9307
            5   C1y C    12.6826  -11.4403
            6   O2b O    11.4633  -13.5346
            7   C1y C    15.1025  -11.4403
            8   N1b N    16.3126  -13.5252
            9   C7a C    12.6918  -15.6287
            10  O2x O    13.8924  -10.7332
            11  C1b C    11.3934  -10.7332
            12  P1b P    10.0672  -13.5252
            13  O2a O    16.3126  -10.7332
            14  C5a C    16.3126  -14.9307
            15  C1b C    12.6918  -17.0343
            16  O6a O    11.4633  -14.9307
            17  O2a O    11.3934   -9.3369
            18  O1c O    10.0577  -12.1292
            19  O1c O     8.6617  -13.5252
            20  O1c O    10.0575  -14.9215
            21  C1b C    17.5132  -10.0444
            22  O5a O    15.1025  -15.6287
            23  C1c C    11.4727  -17.7231
            24  C1z C    11.4447   -7.9312
            25  C1y C    18.7325  -10.7332
            26  C1b C    11.4727  -19.1287
            27  O1a O    10.2627  -17.0343
            28  C1x C    10.2348   -8.6388
            29  O2x O    11.4447   -6.5354
            30  C6a C    12.7196   -8.4433
            31  C1y C    18.7325  -12.1384
            32  O2x O    19.9425  -10.0444
            33  C1b C    10.2627  -19.8266
            34  C1y C     9.0246   -7.9312
            35  C1y C    10.2348   -5.8372
            36  O6a O    12.7851   -9.6715
            37  O6a O    13.8738   -7.6987
            38  C1y C    19.9425  -12.8367
            39  O1a O    17.5132  -12.4876
            40  C1y C    21.1527  -10.7332
            41  C1b C    10.2627  -21.2322
            42  O2a O     7.9354   -8.6760
            43  C1y C     9.0246   -6.5354
            44  C1c C    10.1230   -4.4130
            45  C1y C    21.1527  -12.1384
            46  O7a O    19.9425  -14.2327
            47  O2b O    22.3627  -10.0444
            48  C1b C     9.0525  -21.9208
            49  C1z C     6.7631   -9.3926
            50  O1a O     7.7868   -5.9114
            51  C1b C    11.2771   -3.6496
            52  O1a O     8.8944   -3.7706
            53  N1b N    23.2001  -12.8367
            54  C7a C    21.1618  -14.9307
            55  P1b P    22.3627   -8.6480
            56  C1b C     9.0525  -23.3264
            57  O2x O     5.5434   -8.7411
            58  C1x C     6.8004  -10.7704
            59  C6a C     7.9542  -10.0721
            60  O1a O    11.2816   -2.2813
            61  C5a C    24.4194  -12.1292
            62  O6a O    22.3627  -14.2327
            63  O1c O    20.9572   -8.6388
            64  O1c O    22.3533   -7.2425
            65  O1c O    23.7588   -8.6388
            66  C1b C     7.8423  -24.0243
            67  C1y C     4.3613   -9.4485
            68  C1y C     5.6088  -11.5055
            69  O6a O     9.1365   -9.3739
            70  O6a O     7.9636  -11.4496
            71  O5a O    24.4102  -10.7332
            72  C1b C     7.8423  -25.4205
            73  C1y C     4.3286  -10.8355
            74  C1c C     3.1423   -8.7878
            75  O1a O     5.5759  -12.8926
            76  C1b C     6.6326  -26.1187
            77  O1a O     3.1980  -11.5614
            78  C1b C     3.1142   -7.4101
            79  O1a O     1.9600   -9.5044
            80  C1b C     6.6326  -27.5148
            81  O1a O     1.8948   -6.7585
            82  C1b C     5.4226  -28.2129
            83  C1b C     5.4226  -29.6183
            84  C1b C    25.6462  -12.8114
            85  C1c C    25.6464  -14.2115
            86  C1b C    26.8591  -14.9115
            87  C1b C    26.8593  -16.3117
            88  C1b C    28.0720  -17.0116
            89  C1b C    28.0722  -18.4117
            90  C1b C    29.2847  -19.1118
            91  C1b C    29.2849  -20.5119
            92  C1b C    30.4976  -21.2118
            93  C1b C    30.4978  -22.6118
            94  C1b C    31.7105  -23.3119
            95  C1b C    31.7107  -24.7121
            96  C1b C    32.9232  -25.4120
            97  C1b C    32.9234  -26.8121
            98  C1b C    34.1362  -27.5121
            99  C1b C    34.1364  -28.9123
            100 C1a C    35.3491  -29.6121
            101 O1a O    24.4169  -14.9218
            102 C1b C    21.1428  -16.3120
            103 C1c C    22.3551  -17.0125
            104 C1b C    22.3546  -18.4126
            105 C1b C    23.5669  -19.1132
            106 C1b C    23.5665  -20.5133
            107 C1b C    24.7789  -21.2138
            108 C1b C    24.7784  -22.6138
            109 C1b C    25.9908  -23.3144
            110 C1b C    25.9903  -24.7146
            111 C1b C    27.2027  -25.4150
            112 C1b C    27.2023  -26.8151
            113 C1b C    28.4147  -27.5156
            114 C1b C    28.4142  -28.9158
            115 C1b C    29.6265  -29.6162
            116 C1a C    29.6261  -31.0164
            117 O1a O    23.5516  -16.3220
            118 C1b C    17.5263  -15.6101
            119 C1b C     4.1890  -30.3310
            120 C1a C     4.1894  -31.7138
            121 C1c C    17.5044  -17.0121
            122 C1b C    16.2926  -17.7136
            123 C1b C    16.2942  -19.1138
            124 C1b C    15.0826  -19.8153
            125 C1b C    15.0842  -21.2155
            126 C1b C    13.8725  -21.9168
            127 C1b C    13.8742  -23.3171
            128 C1b C    12.6624  -24.0186
            129 C1b C    12.6641  -25.4189
            130 C1b C    11.4525  -26.1202
            131 C1b C    11.4542  -27.5205
            132 C1b C    10.2425  -28.2221
            133 C1b C    10.2441  -29.6222
            134 C1b C     9.0322  -30.3237
            135 C1b C     9.0339  -31.7239
            136 C1a C     7.8222  -32.4255
            137 O1a O    18.7107  -17.7202
BOND        140
            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 1
            64   55  65 2
            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
            124 118 121 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
            138 134 135 1
            139 135 136 1
            140 121 137 1 #Down

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