KEGG   COMPOUND: C21983
Entry
C21983                      Compound                               

Name
Deacyl-lipid IVB;
Deacyl-IVB
Formula
C70H134N2O22P2
Exact mass
1416.8903
Mol weight
1417.7607
Structure
Reaction
Pathway
map00540  Lipopolysaccharide biosynthesis
Enzyme
2.3.1.251       3.1.1.-
Other DBs
PubChem: 384585049
LinkDB
KCF data

ATOM        96
            1   C1y C    12.8264  -10.2163
            2   C1y C    14.0244   -9.5251
            3   C1y C    11.6283   -9.5251
            4   O7a O    12.8264  -11.6079
            5   C1y C    14.0244   -8.1337
            6   N1b N    15.2226  -10.2163
            7   C1y C    11.6283   -8.1337
            8   O2b O    10.4120  -10.2163
            9   C7a C    11.6283  -12.3085
            10  O2x O    12.8264   -7.4331
            11  O2a O    15.2226   -7.4331
            12  C5a C    15.2226  -11.6079
            13  C1b C    10.4120   -7.4331
            14  P1b P     9.0204  -10.2072
            15  C1b C    11.6283  -13.6999
            16  O6a O    10.4211  -11.6079
            17  C1b C    16.4297   -6.7419
            18  C1b C    16.4297  -12.3085
            19  O5a O    14.0244  -12.3085
            20  O1a O    10.4120   -6.0419
            21  O1c O     9.0110   -8.8248
            22  O1c O     7.6287  -10.2072
            23  O1c O     9.0110  -11.5990
            24  C1c C    10.4211  -14.3912
            25  C1y C    17.6370   -7.4424
            26  C1c C    16.4389  -13.6999
            27  C1b C    10.4211  -15.7827
            28  O1a O     9.2139  -13.6999
            29  C1y C    17.6370   -8.8248
            30  O2x O    18.8442   -6.7514
            31  C1b C    15.2318  -14.3912
            32  O1a O    17.6461  -14.3912
            33  C1b C     9.2139  -16.4833
            34  C1y C    18.8442   -9.5251
            35  O1a O    16.4297   -9.1082
            36  C1y C    20.0517   -7.4424
            37  C1b C    15.2318  -15.7733
            38  C1b C     9.2230  -17.8745
            39  C1y C    20.0517   -8.8248
            40  O1a O    18.9488  -11.0308
            41  O2b O    21.2495   -6.7514
            42  C1b C    14.0244  -16.4738
            43  C1b C     8.0158  -18.5659
            44  N1b N    22.0142   -9.5251
            45  P1b P    21.2495   -5.3597
            46  C1b C    14.0244  -17.8745
            47  C1b C     8.0158  -19.9576
            48  C5a C    23.2215   -8.8248
            49  O1c O    19.8579   -5.3504
            50  O1c O    21.2403   -3.9679
            51  O1c O    22.6411   -5.3597
            52  C1b C    12.8264  -18.5566
            53  C1b C     6.8085  -20.6486
            54  C1b C    24.4194   -9.5251
            55  O5a O    23.2122   -7.4331
            56  C1b C    12.8264  -19.9484
            57  C1b C     6.8085  -22.0403
            58  C1c C    24.4288  -10.9169
            59  C1b C    11.6283  -20.6578
            60  C1b C     5.6014  -22.7315
            61  C1b C    25.6267  -11.6079
            62  O7a O    23.2215  -11.6079
            63  C1b C    11.6283  -22.0495
            64  C1b C     5.6014  -24.1231
            65  C1b C    25.6176  -13.0181
            66  C1b C    10.4303  -22.7407
            67  C1b C     4.3939  -24.8232
            68  C1b C    26.8433  -13.7369
            69  C1b C    10.4303  -24.1322
            70  C1a C     4.3939  -26.2150
            71  C1b C    26.8433  -15.1468
            72  C1a C     9.2230  -24.8327
            73  C1b C    28.0599  -15.8472
            74  C1b C    28.0505  -17.2387
            75  C1b C    29.2580  -17.9391
            76  C1b C    29.2487  -19.3310
            77  C1b C    30.4559  -20.0219
            78  C1b C    30.4468  -21.4136
            79  C1a C    31.6449  -22.1230
            80  C7a C    23.2244  -13.0114
            81  C1b C    24.4354  -13.7120
            82  C1b C    24.4343  -15.1111
            83  C1b C    25.6455  -15.8117
            84  C1b C    25.6443  -17.2108
            85  C1b C    26.8555  -17.9113
            86  C1b C    26.8544  -19.3105
            87  C1b C    28.0654  -20.0110
            88  C1b C    28.0643  -21.4102
            89  C1b C    29.2755  -22.1108
            90  C1b C    29.2743  -23.5099
            91  C1b C    30.4854  -24.2105
            92  C1b C    30.5543  -25.6096
            93  C1b C    31.6954  -26.3102
            94  C1b C    31.6943  -27.7093
            95  C1a C    32.9055  -28.4098
            96  O6a O    22.0139  -13.7112
BOND        97
            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
            27   24  28 1 #Up
            28   25  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 1 #Down
            32   27  33 1
            33   29  34 1
            34   29  35 1 #Down
            35   30  36 1
            36   31  37 1
            37   33  38 1
            38   34  39 1
            39   34  40 1 #Up
            40   36  41 1 #Down
            41   37  42 1
            42   38  43 1
            43   39  44 1 #Down
            44   41  45 1
            45   42  46 1
            46   43  47 1
            47   44  48 1
            48   45  49 1
            49   45  50 1
            50   45  51 2
            51   46  52 1
            52   47  53 1
            53   48  54 1
            54   48  55 2
            55   52  56 1
            56   53  57 1
            57   54  58 1
            58   56  59 1
            59   57  60 1
            60   58  61 1
            61   58  62 1 #Up
            62   59  63 1
            63   60  64 1
            64   61  65 1
            65   63  66 1
            66   64  67 1
            67   65  68 1
            68   66  69 1
            69   67  70 1
            70   68  71 1
            71   69  72 1
            72   71  73 1
            73   73  74 1
            74   74  75 1
            75   75  76 1
            76   76  77 1
            77   77  78 1
            78   78  79 1
            79    7  10 1
            80   36  39 1
            81   62  80 1
            82   80  81 1
            83   81  82 1
            84   82  83 1
            85   83  84 1
            86   84  85 1
            87   85  86 1
            88   86  87 1
            89   87  88 1
            90   88  89 1
            91   89  90 1
            92   90  91 1
            93   91  92 1
            94   92  93 1
            95   93  94 1
            96   94  95 1
            97   80  96 2

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