KEGG   COMPOUND: C21998Help
Entry
C21998                      Compound                               

Name
H. pylori KDO-lipid A
Formula
C92H174N3O26P
Exact mass
1768.2123
Mol weight
1769.3442
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00540  Lipopolysaccharide biosynthesis
map01100  Metabolic pathways
Module
M00867  KDO2-lipid A modification pathway
Enzyme
3.1.1.-
KCF data Show

ATOM        122
            1   C1y C    10.8938  -13.4842
            2   C1y C     9.7056  -12.7852
            3   C1y C    12.1519  -12.7852
            4   O1a O    10.8938  -14.8821
            5   C1y C     9.7056  -11.3872
            6   O1a O     8.5174  -13.4842
            7   C1y C    12.1519  -11.3872
            8   N1b N    13.3402  -13.4842
            9   O2x O    10.8938  -10.6883
            10  C1b C     8.4474  -10.6883
            11  O2a O    13.3402  -10.6883
            12  C5a C    13.3402  -14.8821
            13  O2a O     8.4474   -9.2904
            14  C1b C    14.5283  -10.0593
            15  O5a O    12.1519  -15.5810
            16  C1z C     8.5174   -7.8925
            17  C1y C    15.7865  -10.6883
            18  C1x C     7.2593   -8.5915
            19  O2x O     8.5174   -6.4946
            20  C6a C     9.7755   -8.4517
            21  C1y C    15.7865  -12.0862
            22  O2x O    16.9747  -10.0593
            23  C1y C     6.0710   -7.8925
            24  C1y C     7.2593   -5.7957
            25  O6a O     9.8454   -9.6399
            26  O6a O    10.8938   -7.6829
            27  C1y C    16.9747  -12.7852
            28  O1a O    14.5283  -12.4357
            29  C1y C    18.1629  -10.6883
            30  O1a O     4.9527   -8.6614
            31  C1y C     6.0710   -6.4946
            32  C1c C     7.1893   -4.3978
            33  C1y C    18.1629  -12.0862
            34  O7a O    16.9747  -14.1831
            35  O2b O    19.4210  -10.0593
            36  O1a O     4.8129   -5.8655
            37  C1b C     8.3077   -3.6289
            38  O1a O     5.9312   -3.7687
            39  N1b N    20.1899  -12.7852
            40  C7a C    18.1629  -14.8821
            41  P1b P    19.4210   -8.6614
            42  O1a O     8.3077   -2.3009
            43  C5a C    21.4480  -12.0862
            44  O6a O    19.4210  -14.1831
            45  O1c O    17.9532   -8.6615
            46  O1c O    19.4211   -7.1936
            47  O2b O    20.7491   -8.6615
            48  O5a O    21.4479  -10.6883
            49  C1b C    22.6362  -12.7852
            50  C1c C    22.6362  -14.1831
            51  C1b C    23.8943  -14.8821
            52  C1b C    23.8943  -16.2800
            53  C1b C    25.0825  -16.9789
            54  C1b C    25.0825  -18.3768
            55  C1b C    26.2708  -19.0757
            56  C1b C    26.2708  -20.4736
            57  C1b C    27.5289  -21.1726
            58  C1b C    27.5289  -22.5706
            59  C1b C    28.7170  -23.2695
            60  C1b C    28.7170  -24.6674
            61  C1b C    29.9053  -25.3663
            62  C1b C    29.9053  -26.7642
            63  C1b C    31.1634  -27.4632
            64  C1b C    31.1634  -28.8611
            65  C1a C    32.4215  -29.5600
            66  O1a O    21.4480  -14.8821
            67  C1b C    18.1629  -16.2800
            68  C1c C    19.3511  -16.9789
            69  C1b C    19.3511  -18.3768
            70  C1b C    20.6093  -19.0757
            71  C1b C    20.6093  -20.4736
            72  C1b C    21.7974  -21.1726
            73  C1b C    21.7974  -22.5706
            74  C1b C    22.9857  -23.2695
            75  C1b C    22.9857  -24.6674
            76  C1b C    24.2438  -25.3663
            77  C1b C    24.2438  -26.7642
            78  C1b C    25.4320  -27.4632
            79  C1b C    25.4320  -28.8611
            80  C1b C    26.6202  -29.5600
            81  C1a C    26.6202  -30.9579
            82  O1a O    20.6093  -16.2800
            83  C1b C    14.5283  -15.5810
            84  C1c C    14.5283  -16.9789
            85  C1b C    13.3402  -17.6778
            86  C1b C    13.3402  -19.0757
            87  C1b C    12.1519  -19.7747
            88  C1b C    12.1519  -21.1726
            89  C1b C    10.8938  -21.8715
            90  C1b C    10.8938  -23.2695
            91  C1b C     9.7056  -23.9684
            92  C1b C     9.7056  -25.3663
            93  C1b C     8.5174  -26.0653
            94  C1b C     8.5174  -27.4632
            95  C1b C     7.2593  -28.1621
            96  C1b C     7.2593  -29.5600
            97  C1b C     6.0710  -30.2589
            98  C1b C     6.0710  -31.6568
            99  C1a C     4.8829  -32.3559
            100 O7a O    15.7166  -17.6778
            101 C7a C    15.7166  -19.0757
            102 C1b C    14.5283  -19.7747
            103 C1b C    14.5283  -21.1726
            104 C1b C    13.3402  -21.8715
            105 C1b C    13.3402  -23.2695
            106 C1b C    12.0821  -23.9684
            107 C1b C    12.0821  -25.3663
            108 C1b C    10.8938  -26.0653
            109 C1b C    10.8938  -27.4632
            110 C1b C     9.7056  -28.1621
            111 C1b C     9.7056  -29.5600
            112 C1b C     8.4474  -30.2589
            113 C1b C     8.4474  -31.6568
            114 C1b C     7.2593  -32.3559
            115 C1b C     7.2593  -33.7538
            116 C1b C     6.0710  -34.4527
            117 C1b C     6.0710  -35.8506
            118 C1a C     4.8129  -36.5495
            119 O6a O    16.9048  -19.7747
            120 C1b C    21.9372   -7.8925
            121 C1b C    23.1953   -8.5915
            122 N1a N    24.3836   -7.8925
BOND        124
            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     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    8  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 2
            15   13  16 1
            16   17  14 1 #Up
            17   16  18 1
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   21  28 1 #Down
            28   22  29 1
            29   23  30 1 #Up
            30   23  31 1
            31   24  32 1 #Up
            32   27  33 1
            33   27  34 1 #Up
            34   29  35 1 #Down
            35   31  36 1 #Up
            36   32  37 1
            37   32  38 1 #Down
            38   33  39 1 #Down
            39   34  40 1
            40   35  41 1
            41   37  42 1
            42   39  43 1
            43   40  44 2
            44   41  45 1
            45   41  46 2
            46   41  47 1
            47   43  48 2
            48    7   9 1
            49   24  31 1
            50   29  33 1
            51   43  49 1
            52   49  50 1
            53   50  51 1
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   54  55 1
            58   55  56 1
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   60  61 1
            64   61  62 1
            65   62  63 1
            66   63  64 1
            67   64  65 1
            68   50  66 1 #Up
            69   40  67 1
            70   67  68 1
            71   68  69 1
            72   69  70 1
            73   70  71 1
            74   71  72 1
            75   72  73 1
            76   73  74 1
            77   74  75 1
            78   75  76 1
            79   76  77 1
            80   77  78 1
            81   78  79 1
            82   79  80 1
            83   80  81 1
            84   68  82 1 #Down
            85   12  83 1
            86   83  84 1
            87   84  85 1
            88   85  86 1
            89   86  87 1
            90   87  88 1
            91   88  89 1
            92   89  90 1
            93   90  91 1
            94   91  92 1
            95   92  93 1
            96   93  94 1
            97   94  95 1
            98   95  96 1
            99   96  97 1
            100  97  98 1
            101  98  99 1
            102  84 100 1 #Down
            103 100 101 1
            104 101 102 1
            105 102 103 1
            106 103 104 1
            107 104 105 1
            108 105 106 1
            109 106 107 1
            110 107 108 1
            111 108 109 1
            112 109 110 1
            113 110 111 1
            114 111 112 1
            115 112 113 1
            116 113 114 1
            117 114 115 1
            118 115 116 1
            119 116 117 1
            120 117 118 1
            121 101 119 2
            122  47 120 1
            123 120 121 1
            124 121 122 1

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