KEGG   COMPOUND: C21982
Entry
C21982                      Compound                               

Name
Lipid IVB;
2-Deoxy-2-{[(3R)-3-hydroxytetradecanoyl]amino}-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phospho-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-(hexadecanoyloxy)tetradecanoyl]amino}-1-O-phospho-alpha-D-glucopyranose
Formula
C84H160N2O24P2
Exact mass
1643.0836
Mol weight
1644.1157
Structure
Reaction
Pathway
map00540  Lipopolysaccharide biosynthesis
Enzyme
2.3.1.251       2.4.2.43        3.1.1.-
Other DBs
PubChem: 384585048
LinkDB
KCF data

ATOM        112
            1   C1y C    12.8152  -10.2078
            2   C1y C    14.0122   -9.5172
            3   C1y C    11.6179   -9.5172
            4   O7a O    12.8152  -11.5983
            5   C1y C    14.0122   -8.1267
            6   N1b N    15.2095  -10.2078
            7   C1y C    11.6179   -8.1267
            8   O2b O    10.4026  -10.2078
            9   C7a C    11.6179  -12.2984
            10  O2x O    12.8152   -7.4267
            11  O2a O    15.2095   -7.4267
            12  C5a C    15.2095  -11.5983
            13  C1b C    10.4026   -7.4267
            14  P1b P     9.0120  -10.1987
            15  C1b C    11.6179  -13.6887
            16  O6a O    10.4117  -11.5983
            17  C1b C    16.4157   -6.7360
            18  C1b C    16.4157  -12.2984
            19  O5a O    14.0122  -12.2984
            20  O1a O    10.4026   -6.0365
            21  O1c O     9.0026   -8.8172
            22  O1c O     7.6214  -10.1987
            23  O1c O     9.0026  -11.5894
            24  C1c C    10.4117  -14.3794
            25  C1y C    17.6221   -7.4360
            26  C1c C    16.4249  -13.6887
            27  C1b C    10.4117  -15.7700
            28  O1a O     9.2054  -13.6887
            29  C1y C    17.6221   -8.8172
            30  O2x O    18.8283   -6.7455
            31  C1b C    15.2187  -14.3794
            32  O1a O    17.6312  -14.3794
            33  C1b C     9.2054  -16.4699
            34  C1y C    18.8283   -9.5172
            35  O1a O    16.4157   -9.1005
            36  C1y C    20.0350   -7.4360
            37  C1b C    15.2187  -15.7606
            38  C1b C     9.2145  -17.8602
            39  C1y C    20.0350   -8.8172
            40  O7a O    18.9329  -11.0216
            41  O2b O    21.2319   -6.7455
            42  C1b C    14.0122  -16.4605
            43  C1b C     8.0082  -18.5510
            44  N1b N    21.9960   -9.5172
            45  P1b P    21.2319   -5.3548
            46  C1b C    14.0122  -17.8602
            47  C1b C     8.0082  -19.9416
            48  C5a C    23.2024   -8.8172
            49  O1c O    19.8413   -5.3454
            50  O1c O    21.2227   -3.9642
            51  O1c O    22.6224   -5.3548
            52  C1b C    12.8152  -18.5418
            53  C1b C     6.8018  -20.6322
            54  C1b C    24.3994   -9.5172
            55  O5a O    23.1931   -7.4267
            56  C1b C    12.8152  -19.9324
            57  C1b C     6.8018  -22.0228
            58  C1c C    24.4088  -10.9077
            59  C1b C    11.6179  -20.6415
            60  C1b C     5.5957  -22.7134
            61  C1b C    25.6058  -11.5983
            62  O7a O    23.2024  -11.5983
            63  C1b C    11.6179  -22.0319
            64  C1b C     5.5957  -24.1041
            65  C1b C    25.5967  -13.0074
            66  C1b C    10.4208  -22.7227
            67  C1b C     4.3890  -24.8037
            68  C1b C    26.8214  -13.7256
            69  C1b C    10.4208  -24.1131
            70  C1a C     4.3890  -26.1943
            71  C1b C    26.8214  -15.1346
            72  C1a C     9.2145  -24.8131
            73  C1b C    27.9672  -15.8343
            74  C1b C    28.0278  -17.2249
            75  C1b C    29.1643  -17.9247
            76  C1b C    29.2250  -19.3155
            77  C1b C    30.4313  -20.0060
            78  C1b C    30.4223  -21.3965
            79  C1a C    31.6195  -22.1056
            80  C7a C    23.1846  -13.0284
            81  C1b C    24.3975  -13.7294
            82  C1b C    24.3969  -15.1303
            83  C1b C    25.6099  -15.8314
            84  C1b C    25.6093  -17.2324
            85  C1b C    26.8222  -17.9333
            86  C1b C    26.8216  -19.3343
            87  C1b C    28.0345  -20.0353
            88  C1b C    28.0339  -21.4363
            89  C1b C    29.2469  -22.1373
            90  C1b C    29.2462  -23.5383
            91  C1b C    30.4593  -24.2392
            92  C1b C    30.4586  -25.6402
            93  C1b C    31.6716  -26.3412
            94  C1b C    31.6710  -27.7422
            95  C1a C    32.8839  -28.4432
            96  O6a O    21.9673  -13.7208
            97  C7a C    18.9304  -12.4803
            98  C1b C    20.1444  -13.1820
            99  C1c C    20.1437  -14.5843
            100 C1b C    21.3579  -15.2860
            101 C1b C    21.3572  -16.6883
            102 C1b C    22.5713  -17.3900
            103 C1b C    22.5707  -18.7923
            104 C1b C    23.7848  -19.4940
            105 C1b C    23.7842  -20.8963
            106 C1b C    24.9983  -21.5980
            107 C1b C    24.9977  -23.0003
            108 C1b C    26.2118  -23.7019
            109 C1b C    26.2111  -25.1042
            110 C1a C    27.4253  -25.8060
            111 O6a O    17.7036  -13.1871
            112 O1a O    18.9537  -15.2704
BOND        113
            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
            98   97  98 1
            99   98  99 1
            100  99 100 1
            101 100 101 1
            102 101 102 1
            103 102 103 1
            104 103 104 1
            105 104 105 1
            106 105 106 1
            107 106 107 1
            108 107 108 1
            109 108 109 1
            110 109 110 1
            111  97 111 2
            112  99 112 1 #Up
            113  40  97 1

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