KEGG   COMPOUND: C13908
Entry
C13908                      Compound                               
Name
Diphosphoryl hexaacyl lipid A
Formula
C94H178N2O25P2
Exact mass
1797.2194
Mol weight
1798.365
Structure
Brite
Lipids [BR:br08002]
 SL  Saccharolipids
  SL01 Acylaminosugars
   SL0106 Hexaacylaminosugars
    C13908  Diphosphoryl hexaacyl lipid A
Other DBs
PubChem: 854153
ChEBI: 34724
LIPIDMAPS: LMSL01060003
3DMET: B05683
NIKKAJI: J2.787.101A
LinkDB
KCF data

ATOM        123
            1   C1y C    19.1302  -10.2246
            2   C1y C    20.3444   -9.5222
            3   C1y C    17.9162   -9.5222
            4   O7a O    19.1302  -11.6193
            5   C1y C    20.3444   -8.1275
            6   N1b N    21.5485  -10.2246
            7   C1y C    17.9162   -8.1275
            8   O2b O    16.7019  -10.2246
            9   C7a C    17.9261  -12.3217
            10  O2x O    19.1302   -7.4251
            11  O2a O    21.5485   -7.4251
            12  C5a C    21.5485  -11.6193
            13  C1b C    16.7019   -7.4251
            14  P1b P    15.2973  -10.2144
            15  C1b C    17.9261  -13.7164
            16  O6a O    16.7019  -11.6295
            17  C1b C    22.7526   -6.7226
            18  C1b C    22.7526  -12.3217
            19  O5a O    20.3444  -12.3217
            20  O1a O    16.6920   -6.0205
            21  O1c O    15.2871   -8.8197
            22  O1c O    13.9026  -10.2144
            23  O1c O    15.2871  -11.6193
            24  C1c C    16.7121  -14.4288
            25  C1y C    23.9768   -7.4251
            26  C1c C    22.7625  -13.7263
            27  O7a O    15.4981  -13.7263
            28  C1b C    16.7121  -15.8234
            29  C1y C    23.9768   -8.8299
            30  O2x O    25.1806   -6.7226
            31  O7a O    23.9768  -14.4288
            32  C1b C    21.5485  -14.4189
            33  C7a C    14.2838  -14.4288
            34  C1b C    15.4981  -16.5160
            35  C1y C    25.1806   -9.5222
            36  O1a O    22.7526   -9.2422
            37  C1y C    26.3949   -7.4251
            38  C7a C    23.9400  -15.8234
            39  C1b C    21.5485  -15.8234
            40  C1b C    14.2838  -15.8234
            41  O6a O    13.0698  -13.7263
            42  C1b C    15.4981  -17.9206
            43  C1y C    26.3949   -8.8299
            44  O7a O    25.1806  -10.9271
            45  O2b O    27.5990   -6.7226
            46  C1b C    22.7727  -16.5259
            47  O6a O    25.2007  -16.5160
            48  C1b C    20.3444  -16.5160
            49  C1b C    13.0698  -16.5259
            50  C1b C    14.2838  -18.6230
            51  N1b N    27.5990   -9.5222
            52  C7a C    26.4048  -11.6193
            53  P1b P    27.6089   -5.3279
            54  C1b C    22.7727  -17.9206
            55  C1b C    20.3444  -17.9206
            56  C1b C    13.0698  -17.9206
            57  C1b C    14.2838  -20.0279
            58  C5a C    28.8232   -8.8299
            59  C1b C    26.4048  -13.0242
            60  O6a O    27.6089  -10.9169
            61  O1c O    26.2043   -5.3180
            62  O1c O    27.5990   -3.9233
            63  O1c O    29.0036   -5.3279
            64  C1b C    21.5686  -18.6332
            65  C1b C    19.1302  -18.6230
            66  C1b C    11.8657  -18.6230
            67  C1b C    13.0797  -20.7201
            68  C1b C    30.0371   -9.5222
            69  O5a O    28.8232   -7.4251
            70  C1c C    27.6089  -13.7164
            71  C1b C    21.5785  -20.0279
            72  C1b C    19.1302  -20.0177
            73  C1b C    11.8756  -20.0279
            74  C1b C    13.0698  -22.1147
            75  C1c C    30.0371  -10.9169
            76  C1b C    27.6089  -15.1213
            77  O1a O    28.8330  -13.0242
            78  C1b C    20.3645  -20.7300
            79  C1b C    17.9261  -20.7201
            80  C1b C    10.6617  -20.7201
            81  C1b C    11.8657  -22.8172
            82  C1b C    31.2411  -11.6193
            83  O1a O    28.8232  -11.6193
            84  C1b C    28.8330  -15.8136
            85  C1b C    20.3645  -22.1249
            86  C1b C    17.9261  -22.1249
            87  C1b C    10.6617  -22.1249
            88  C1b C    11.8657  -24.2217
            89  C1b C    31.2411  -13.0443
            90  C1b C    28.8330  -17.2181
            91  C1b C    19.1604  -22.8271
            92  C1b C    16.7121  -22.8271
            93  C1b C     9.4475  -22.8271
            94  C1b C    10.6516  -24.9143
            95  C1b C    32.4653  -13.7566
            96  C1b C    30.0371  -17.9206
            97  C1b C    19.1604  -24.2319
            98  C1b C    16.7220  -24.2217
            99  C1b C     9.4475  -24.2217
            100 C1a C    10.6516  -26.3090
            101 C1b C    32.4551  -15.1714
            102 C1b C    30.0473  -19.3153
            103 C1b C    17.9462  -24.9242
            104 C1a C    15.5080  -24.9242
            105 C1b C     8.2437  -24.9242
            106 C1b C    33.6895  -15.8837
            107 C1b C    31.2612  -20.0078
            108 C1b C    17.9462  -26.3291
            109 C1b C     8.2437  -26.3189
            110 C1b C    33.6793  -17.2886
            111 C1b C    31.2513  -21.4123
            112 C1a C    16.7421  -27.0315
            113 C1b C     7.0294  -27.0315
            114 C1b C    34.8936  -17.9910
            115 C1b C    32.4551  -22.1048
            116 C1a C     7.0294  -28.4262
            117 C1b C    34.8834  -19.3857
            118 C1b C    32.4551  -23.5094
            119 C1b C    36.0977  -20.0980
            120 C1b C    33.6694  -24.2119
            121 C1b C    36.0875  -21.4926
            122 C1a C    33.6694  -25.6065
            123 C1a C    37.3018  -22.1950
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     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 #Up
            27   24  28 1
            28   25  29 1
            29   25  30 1
            30   26  31 1 #Down
            31   26  32 1
            32   27  33 1
            33   28  34 1
            34   29  35 1
            35   29  36 1 #Down
            36   30  37 1
            37   31  38 1
            38   32  39 1
            39   33  40 1
            40   33  41 2
            41   34  42 1
            42   35  43 1
            43   35  44 1 #Up
            44   37  45 1 #Down
            45   38  46 1
            46   38  47 2
            47   39  48 1
            48   40  49 1
            49   42  50 1
            50   43  51 1 #Down
            51   44  52 1
            52   45  53 1
            53   46  54 1
            54   48  55 1
            55   49  56 1
            56   50  57 1
            57   51  58 1
            58   52  59 1
            59   52  60 2
            60   53  61 1
            61   53  62 1
            62   53  63 2
            63   54  64 1
            64   55  65 1
            65   56  66 1
            66   57  67 1
            67   58  68 1
            68   58  69 2
            69   59  70 1
            70   64  71 1
            71   65  72 1
            72   66  73 1
            73   67  74 1
            74   68  75 1
            75   70  76 1
            76   70  77 1 #Down
            77   71  78 1
            78   72  79 1
            79   73  80 1
            80   74  81 1
            81   75  82 1
            82   75  83 1 #Up
            83   76  84 1
            84   78  85 1
            85   79  86 1
            86   80  87 1
            87   81  88 1
            88   82  89 1
            89   84  90 1
            90   85  91 1
            91   86  92 1
            92   87  93 1
            93   88  94 1
            94   89  95 1
            95   90  96 1
            96   91  97 1
            97   92  98 1
            98   93  99 1
            99   94 100 1
            100  95 101 1
            101  96 102 1
            102  97 103 1
            103  98 104 1
            104  99 105 1
            105 101 106 1
            106 102 107 1
            107 103 108 1
            108 105 109 1
            109 106 110 1
            110 107 111 1
            111 108 112 1
            112 109 113 1
            113 110 114 1
            114 111 115 1
            115 113 116 1
            116 114 117 1
            117 115 118 1
            118 117 119 1
            119 118 120 1
            120 119 121 1
            121 120 122 1
            122 121 123 1
            123   7  10 1
            124  37  43 1

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