KEGG   COMPOUND: C13909
Entry
C13909                      Compound                               
Name
Diphosphoryl heptaacyl lipid A
Formula
C110H208N2O26P2
Exact mass
2035.4491
Mol weight
2036.7738
Structure
Brite
Lipids [BR:br08002]
 SL  Saccharolipids
  SL01 Acylaminosugars
   SL0107 Heptaacylaminosugars
    C13909  Diphosphoryl heptaacyl lipid A
Other DBs
PubChem: 854154
ChEBI: 34723
LIPIDMAPS: LMSL01070001
PDB-CCD: TQN[PDBj]
3DMET: B05684
NIKKAJI: J2.787.104F
LinkDB
KCF data

ATOM        140
            1   C1y C    17.2971  -10.2570
            2   C1y C    18.5120   -9.5542
            3   C1y C    16.0824   -9.5542
            4   O7a O    17.2971  -11.6526
            5   C1y C    18.5120   -8.1587
            6   N1b N    19.7169  -10.2570
            7   C1y C    16.0824   -8.1587
            8   O2b O    14.8674  -10.2570
            9   C7a C    16.0923  -12.3553
            10  O2x O    17.2971   -7.4559
            11  O2a O    19.7169   -7.4559
            12  C5a C    19.7169  -11.6526
            13  C1b C    14.8674   -7.4559
            14  P1b P    13.4619  -10.2468
            15  C1b C    16.0923  -13.7509
            16  O6a O    14.8674  -11.6628
            17  C1b C    20.9216   -6.7529
            18  C1b C    20.9216  -12.3553
            19  O5a O    18.5120  -12.3553
            20  O1a O    14.9041   -6.0504
            21  O1c O    13.4517   -8.8512
            22  O1c O    12.0664  -10.2468
            23  O1c O    13.4517  -11.6526
            24  C1c C    14.8776  -14.4637
            25  C1y C    22.1466   -7.4559
            26  C1c C    20.8849  -13.7608
            27  O7a O    13.6628  -13.7608
            28  C1b C    14.8776  -15.8591
            29  C1y C    22.1466   -8.8615
            30  O2x O    23.3510   -6.7529
            31  O7a O    22.1466  -14.4637
            32  C1b C    19.7169  -14.4538
            33  C7a C    12.4479  -14.4637
            34  C1b C    13.6628  -16.5522
            35  C1y C    23.3510   -9.5542
            36  O1a O    20.9216   -9.4142
            37  C1y C    24.5661   -7.4559
            38  C7a C    22.1564  -15.8591
            39  C1b C    19.7169  -15.8591
            40  C1b C    12.4479  -15.8591
            41  O6a O    11.2331  -13.7608
            42  C1b C    13.6628  -17.9575
            43  C1y C    24.5661   -8.8615
            44  O7a O    23.3510  -10.9600
            45  O2b O    25.7709   -6.7529
            46  C1b C    20.9417  -16.5621
            47  O6a O    23.3713  -16.5522
            48  C1b C    18.5120  -16.5522
            49  C1b C    11.2331  -16.5621
            50  C1b C    12.4479  -18.6604
            51  N1b N    25.7709   -9.5542
            52  P1b P    25.7808   -5.3575
            53  C1b C    20.9417  -17.9575
            54  C1b C    18.5120  -17.9575
            55  C1b C    11.2331  -17.9575
            56  C1b C    12.4479  -20.0661
            57  O1c O    24.3754   -5.3476
            58  O1c O    25.7709   -3.9520
            59  O1c O    27.1764   -5.3575
            60  C1b C    19.7370  -18.6706
            61  C1b C    17.2971  -18.6604
            62  C1b C    10.0283  -18.6604
            63  C1b C    11.2430  -20.7587
            64  C1b C    19.7469  -20.0661
            65  C1b C    17.2971  -20.0559
            66  C1b C    10.0382  -20.0661
            67  C1b C    11.2331  -22.1543
            68  C1b C    18.5322  -20.7687
            69  C1b C    16.0923  -20.7587
            70  C1b C     8.8235  -20.7587
            71  C1b C    10.0283  -22.8572
            72  C1b C    18.5322  -22.1645
            73  C1b C    16.0923  -22.1645
            74  C1b C     8.8235  -22.1645
            75  C1b C    10.0283  -24.2625
            76  C1b C    17.3273  -22.8671
            77  C1b C    14.8776  -22.8671
            78  C1b C     7.6086  -22.8671
            79  C1b C     8.8134  -24.9555
            80  C1b C    17.3273  -24.2727
            81  C1b C    14.8875  -24.2625
            82  C1b C     7.6086  -24.2625
            83  C1a C     8.8134  -26.3511
            84  C1b C    16.1125  -24.9654
            85  C1a C    13.6727  -24.9654
            86  C1b C     6.4040  -24.9654
            87  C1b C    16.1125  -26.3712
            88  C1b C     6.4040  -26.3610
            89  C1a C    14.9076  -27.0739
            90  C1b C     5.1891  -27.0739
            91  C1a C     5.1891  -28.4695
            92  C7a C    24.3383  -11.9433
            93  C1b C    23.9761  -13.2966
            94  C1c C    24.9669  -14.2868
            95  C1b C    24.6047  -15.6401
            96  C1b C    25.5955  -16.6304
            97  C1b C    25.2333  -17.9836
            98  C1b C    26.2241  -18.9739
            99  C1b C    25.8618  -20.3272
            100 C1b C    26.8526  -21.3174
            101 C1b C    26.4904  -22.6707
            102 C1b C    27.4812  -23.6609
            103 C1b C    27.1190  -25.0141
            104 C1b C    28.1098  -26.0045
            105 C1a C    27.7476  -27.3576
            106 O6a O    25.6839  -11.5812
            107 O1a O    26.3385  -13.9192
            108 C5a C    26.9742  -10.2434
            109 C1b C    26.9751  -11.6435
            110 C1c C    28.1880  -12.3428
            111 C1b C    28.1888  -13.7429
            112 C1b C    29.4018  -14.4422
            113 C1b C    29.4026  -15.8423
            114 C1b C    30.6154  -16.5417
            115 C1b C    30.6162  -17.9417
            116 C1b C    31.8292  -18.6411
            117 C1b C    31.8300  -20.0411
            118 C1b C    33.0429  -20.7405
            119 C1b C    33.0437  -22.1406
            120 C1b C    34.2566  -22.8399
            121 C1a C    34.2574  -24.2400
            122 O5a O    28.1854   -9.5410
            123 O7a O    29.3996  -11.6424
            124 C7a C    30.6146  -12.3433
            125 C1b C    30.6156  -13.7434
            126 C1b C    31.8287  -14.4425
            127 C1b C    31.8297  -15.8426
            128 C1b C    33.0428  -16.5418
            129 C1b C    33.0438  -17.9418
            130 C1b C    34.2568  -18.6410
            131 C1b C    34.2578  -20.0410
            132 C1b C    35.4709  -20.7402
            133 C1b C    35.4719  -22.1403
            134 C1b C    36.6850  -22.8394
            135 C1b C    36.6860  -24.2395
            136 C1b C    37.8990  -24.9386
            137 C1b C    37.9000  -26.3387
            138 C1b C    39.1131  -27.0378
            139 C1a C    39.1141  -28.4379
            140 O6a O    31.8266  -11.6427
BOND        141
            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   45  52 1
            52   46  53 1
            53   48  54 1
            54   49  55 1
            55   50  56 1
            56   52  57 1
            57   52  58 1
            58   52  59 2
            59   53  60 1
            60   54  61 1
            61   55  62 1
            62   56  63 1
            63   60  64 1
            64   61  65 1
            65   62  66 1
            66   63  67 1
            67   64  68 1
            68   65  69 1
            69   66  70 1
            70   67  71 1
            71   68  72 1
            72   69  73 1
            73   70  74 1
            74   71  75 1
            75   72  76 1
            76   73  77 1
            77   74  78 1
            78   75  79 1
            79   76  80 1
            80   77  81 1
            81   78  82 1
            82   79  83 1
            83   80  84 1
            84   81  85 1
            85   82  86 1
            86   84  87 1
            87   86  88 1
            88   87  89 1
            89   88  90 1
            90   90  91 1
            91    7  10 1
            92   37  43 1
            93   44  92 1
            94   92  93 1
            95   93  94 1
            96   94  95 1
            97   95  96 1
            98   96  97 1
            99   97  98 1
            100  98  99 1
            101  99 100 1
            102 100 101 1
            103 101 102 1
            104 102 103 1
            105 103 104 1
            106 104 105 1
            107  92 106 2
            108  94 107 1 #Down
            109  51 108 1
            110 108 109 1
            111 109 110 1
            112 110 111 1
            113 111 112 1
            114 112 113 1
            115 113 114 1
            116 114 115 1
            117 115 116 1
            118 116 117 1
            119 117 118 1
            120 118 119 1
            121 119 120 1
            122 120 121 1
            123 108 122 2
            124 110 123 1 #Down
            125 123 124 1
            126 124 125 1
            127 125 126 1
            128 126 127 1
            129 127 128 1
            130 128 129 1
            131 129 130 1
            132 130 131 1
            133 131 132 1
            134 132 133 1
            135 133 134 1
            136 134 135 1
            137 135 136 1
            138 136 137 1
            139 137 138 1
            140 138 139 1
            141 124 140 2

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