KEGG   COMPOUND: C21992
Entry
C21992                      Compound                               

Name
3'-O-Deacylated KDO2-lipid A
Formula
C82H150N2O36P2
Exact mass
1800.9444
Mol weight
1802.0077
Structure
Reaction
Pathway
map00540  Lipopolysaccharide biosynthesis
Enzyme
3.1.1.-
Other DBs
PubChem: 384585053
LinkDB
KCF data

ATOM        122
            1   C1y C    15.1588  -13.5519
            2   C1y C    16.3463  -12.8533
            3   C1y C    13.9712  -12.8533
            4   O1a O    15.1588  -14.9490
            5   C1y C    16.3463  -11.4562
            6   N1b N    17.5339  -13.5519
            7   C1y C    13.9712  -11.4562
            8   O2b O    12.7138  -13.5519
            9   O2x O    15.1588  -10.7578
            10  O2a O    17.5339  -10.7578
            11  C5a C    17.5339  -14.9490
            12  C1b C    12.7138  -10.7578
            13  P1b P    11.3168  -13.5519
            14  C1b C    18.7913  -10.0590
            15  C1b C    18.7913  -15.6475
            16  O5a O    16.3463  -15.6475
            17  O2a O    12.7138   -9.3606
            18  O1c O    11.3168  -12.1548
            19  O1c O     9.9197  -13.5519
            20  O1c O    11.3168  -14.9490
            21  C1y C    19.9787  -10.7578
            22  C1c C    18.7913  -17.0447
            23  C1z C    12.7138   -7.9635
            24  C1y C    19.9787  -12.1548
            25  O2x O    21.1663  -10.0590
            26  O7a O    19.9787  -17.7432
            27  C1b C    17.5339  -17.7432
            28  C1x C    11.5263   -8.6621
            29  O2x O    12.7138   -6.5663
            30  C6a C    13.9712   -8.4524
            31  C1y C    21.1663  -12.8533
            32  O1a O    18.7913  -12.5041
            33  C1y C    22.4236  -10.7578
            34  C7a C    19.9787  -19.1403
            35  C1b C    17.5339  -19.1403
            36  C1y C    10.2689   -7.9635
            37  C1y C    11.5263   -5.8679
            38  O6a O    13.9712   -9.8496
            39  O6a O    15.1588   -7.7540
            40  C1y C    22.4236  -12.1548
            41  O7a O    21.1663  -14.2505
            42  O2b O    23.6112  -10.0590
            43  C1b C    18.7913  -19.8389
            44  O6a O    21.2362  -19.8389
            45  C1b C    16.3463  -19.8389
            46  O2a O     9.2210   -8.7319
            47  C1y C    10.2689   -6.5663
            48  C1c C    11.3866   -4.4707
            49  N1b N    24.4495  -12.8533
            50  C7a C    22.4236  -14.9490
            51  P1b P    23.6112   -8.6621
            52  C1b C    18.7913  -21.2360
            53  C1b C    16.3463  -21.2360
            54  C1z C     8.0336   -9.4304
            55  O1a O     9.0813   -5.9376
            56  C1b C    12.5741   -3.7023
            57  O1a O    10.1292   -3.8420
            58  C5a C    25.6371  -12.1548
            59  C1b C    22.4236  -16.3462
            60  O6a O    23.6112  -14.2505
            61  O1c O    23.6112   -7.2650
            62  C1b C    17.6037  -21.9345
            63  C1b C    15.1588  -21.9345
            64  O2x O     6.8460   -8.7319
            65  C1x C     8.0336  -10.8276
            66  C6a C     9.2210  -10.1290
            67  O1a O    12.5741   -2.3053
            68  C1b C    26.8945  -12.8533
            69  O5a O    25.6371  -10.7578
            70  C1c C    23.6112  -17.0447
            71  C1b C    17.6037  -23.3316
            72  C1b C    15.1588  -23.3316
            73  C1y C     5.6584   -9.5003
            74  C1y C     6.9159  -11.5261
            75  O6a O    10.4087   -9.4304
            76  O6a O     9.2210  -11.4562
            77  C1c C    26.8945  -14.2505
            78  C1b C    23.6112  -18.4417
            79  O1a O    24.7988  -16.3462
            80  C1b C    16.4162  -24.0302
            81  C1b C    13.9712  -24.0302
            82  C1y C     5.5885  -10.8276
            83  C1c C     4.4011   -8.8018
            84  O1a O     6.9159  -12.9233
            85  C1b C    28.0820  -14.9490
            86  O1a O    25.6371  -14.9490
            87  C1b C    24.7988  -19.1403
            88  C1b C    16.4162  -25.4273
            89  C1b C    13.9712  -25.4273
            90  O1a O     4.4710  -11.5959
            91  C1b C     4.4011   -7.4745
            92  O1a O     3.2135   -9.5701
            93  C1b C    28.0820  -16.3462
            94  C1b C    24.7988  -20.5374
            95  C1b C    15.1588  -26.1258
            96  C1b C    12.7138  -26.1258
            97  O1a O     3.2135   -6.7760
            98  C1b C    29.2695  -17.0447
            99  C1b C    26.0561  -21.2360
            100 C1b C    15.1588  -27.5229
            101 C1b C    12.7837  -27.5229
            102 C1b C    29.2695  -18.5117
            103 C1b C    26.0561  -22.6331
            104 C1b C    13.9712  -28.2215
            105 C1a C    11.5263  -28.2215
            106 C1b C    30.5269  -19.2102
            107 C1b C    27.2438  -23.3316
            108 C1b C    13.9712  -29.6185
            109 C1b C    30.5269  -20.6072
            110 C1b C    27.2438  -24.7288
            111 C1a C    12.7837  -30.3171
            112 C1b C    31.7144  -21.3058
            113 C1b C    28.4312  -25.4273
            114 C1b C    31.7144  -22.7029
            115 C1b C    28.4312  -26.8243
            116 C1b C    32.9020  -23.4015
            117 C1b C    29.6187  -27.5229
            118 C1b C    32.9020  -24.7986
            119 C1a C    29.6187  -28.9200
            120 C1a C    34.0895  -25.4971
            121 O1c O    22.2142   -8.6621
            122 O1c O    25.0769   -8.6621
BOND        125
            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    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 1
            18   13  19 1
            19   13  20 2
            20   21  14 1 #Up
            21   15  22 1
            22   17  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1 #Down
            26   22  27 1
            27   23  28 1
            28   23  29 1
            29   23  30 1 #Up
            30   24  31 1
            31   24  32 1 #Down
            32   25  33 1
            33   26  34 1
            34   27  35 1
            35   28  36 1
            36   29  37 1
            37   30  38 1
            38   30  39 2
            39   31  40 1
            40   31  41 1 #Up
            41   33  42 1 #Down
            42   34  43 1
            43   34  44 2
            44   35  45 1
            45   36  46 1 #Up
            46   36  47 1
            47   37  48 1 #Up
            48   40  49 1 #Down
            49   41  50 1
            50   42  51 1
            51   43  52 1
            52   45  53 1
            53   54  46 1 #Down
            54   47  55 1 #Up
            55   48  56 1
            56   48  57 1 #Down
            57   49  58 1
            58   50  59 1
            59   50  60 2
            60   51  61 1
            61   52  62 1
            62   53  63 1
            63   54  64 1
            64   54  65 1
            65   54  66 1 #Up
            66   56  67 1
            67   58  68 1
            68   58  69 2
            69   59  70 1
            70   62  71 1
            71   63  72 1
            72   64  73 1
            73   65  74 1
            74   66  75 1
            75   66  76 2
            76   68  77 1
            77   70  78 1
            78   70  79 1 #Down
            79   71  80 1
            80   72  81 1
            81   73  82 1
            82   73  83 1 #Up
            83   74  84 1 #Up
            84   77  85 1
            85   77  86 1 #Up
            86   78  87 1
            87   80  88 1
            88   81  89 1
            89   82  90 1 #Up
            90   83  91 1
            91   83  92 1 #Down
            92   85  93 1
            93   87  94 1
            94   88  95 1
            95   89  96 1
            96   91  97 1
            97   93  98 1
            98   94  99 1
            99   95 100 1
            100  96 101 1
            101  98 102 1
            102  99 103 1
            103 100 104 1
            104 101 105 1
            105 102 106 1
            106 103 107 1
            107 104 108 1
            108 106 109 1
            109 107 110 1
            110 108 111 1
            111 109 112 1
            112 110 113 1
            113 112 114 1
            114 113 115 1
            115 114 116 1
            116 115 117 1
            117 116 118 1
            118 117 119 1
            119 118 120 1
            120   7   9 1
            121  33  40 1
            122  37  47 1
            123  74  82 1
            124  51 121 2
            125  51 122 1

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