KEGG   COMPOUND: C06251Help
Entry
C06251                      Compound                               

Name
Lauroyl-KDO2-lipid IV(A);
Dodecanoyl-KDO2-lipid IV(A)
Formula
C96H176N2O38P2
Exact mass
2027.1376
Mol weight
2028.3628
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00540  Lipopolysaccharide biosynthesis
map01100  Metabolic pathways
Module
M00060  Lipopolysaccharide biosynthesis, KDO2-lipid A
Enzyme
2.3.1.241       2.3.1.243
Brite
Lipids [BR:br08002]
 SL  Saccharolipids
  SL02 Acylaminosugar glycans
   C06251  Lauroyl-KDO2-lipid IV(A)
BRITE hierarchy
Other DBs
PubChem: 8490
ChEBI: 27422
3DMET: B05182
NIKKAJI: J2.761.781F
LinkDB All DBs
KCF data Show

ATOM        138
            1   C1y C    19.0395  -13.5871
            2   C1y C    20.2581  -12.8867
            3   C1y C    17.8305  -12.8867
            4   O7a O    19.0395  -14.9880
            5   C1y C    20.2581  -11.4764
            6   N1b N    21.4667  -13.6572
            7   C1y C    17.8305  -11.4764
            8   O2b O    16.6028  -13.5871
            9   C7a C    17.8305  -15.6980
            10  O2x O    19.0395  -10.7761
            11  O2a O    21.4667  -10.7761
            12  C5a C    21.4667  -14.9880
            13  C1b C    16.6028  -10.7761
            14  P1b P    15.2019  -13.5776
            15  C1b C    17.8403  -17.0985
            16  O6a O    16.6122  -14.9974
            17  C1b C    22.6854  -10.0758
            18  C1b C    22.6854  -15.6883
            19  O5a O    20.2675  -15.6883
            20  O2a O    16.6028   -9.3753
            21  O1c O    15.1924  -12.1767
            22  O1c O    13.7915  -13.5776
            23  O1c O    15.1924  -14.9880
            24  C1c C    16.6122  -17.7988
            25  C1y C    23.9132  -10.7761
            26  C1c C    22.6948  -17.0985
            27  C1z C    16.5930   -7.9649
            28  C1b C    16.6122  -19.2092
            29  O1a O    15.3938  -17.0985
            30  C1y C    23.9132  -12.1864
            31  O2x O    25.1221  -10.0758
            32  O7a O    23.9132  -17.8086
            33  C1b C    21.4764  -17.7988
            34  C1x C    15.3746   -8.6655
            35  O2x O    16.5930   -6.5546
            36  C6a C    17.8690   -8.4640
            37  C1b C    15.4033  -19.9095
            38  C1y C    25.1221  -12.8867
            39  O1a O    22.6854  -12.6764
            40  C1y C    26.3407  -10.7761
            41  C7a C    23.9229  -19.2092
            42  C1b C    21.4764  -19.1997
            43  C1y C    14.1560   -7.9649
            44  C1y C    15.3746   -5.8543
            45  O6a O    17.8662   -9.8455
            46  O6a O    19.0300   -7.7251
            47  C1b C    15.4033  -21.3104
            48  C1y C    26.3407  -12.1864
            49  O7a O    25.1221  -14.2877
            50  O2b O    27.5493  -10.0758
            51  C1b C    22.7046  -19.9095
            52  O6a O    25.1413  -19.9095
            53  C1b C    20.2581  -19.9095
            54  O2a O    13.0623   -8.7133
            55  C1y C    14.1560   -6.5546
            56  C1c C    15.2595   -4.4153
            57  C1b C    14.1849  -22.0204
            58  N1b N    27.5493  -12.8867
            59  C7a C    26.3502  -14.9880
            60  P1b P    27.5493   -8.6750
            61  C1b C    22.7046  -21.3199
            62  C1b C    20.2581  -21.3199
            63  C1z C    11.8823   -9.4234
            64  O1a O    12.9184   -5.9311
            65  C1b C    16.4202   -3.6668
            66  O1a O    14.0219   -3.7915
            67  C1b C    14.1849  -23.4211
            68  C5a C    28.7774  -12.1864
            69  C1b C    26.3502  -16.3983
            70  O6a O    27.5590  -14.3578
            71  O1c O    26.1488   -8.6655
            72  O1c O    27.5399   -7.2646
            73  O1c O    28.9502   -8.6750
            74  C1b C    21.4957  -22.0204
            75  C1b C    19.0395  -22.0107
            76  O2x O    10.6639   -8.7709
            77  C1x C    11.8411  -10.8145
            78  C6a C    13.0720  -10.1142
            79  O1a O    16.4232   -2.2855
            80  C1b C    12.9761  -24.1213
            81  C1b C    29.9863  -12.8867
            82  O5a O    28.7680  -10.7761
            83  C1c C    27.5590  -17.0985
            84  C1b C    21.4957  -23.4308
            85  C1b C    19.0492  -23.4211
            86  C1y C     9.4742   -9.4904
            87  C1y C    10.7310  -11.5532
            88  O6a O    14.2712   -9.4042
            89  O6a O    13.0211  -11.4956
            90  C1b C    12.9666  -25.5316
            91  C1c C    29.9960  -14.2877
            92  C1b C    27.5590  -18.4992
            93  O1a O    28.7774  -16.3885
            94  C1b C    20.2867  -24.1311
            95  C1b C    17.8403  -24.1311
            96  C1y C     9.5030  -10.8722
            97  C1c C     8.2462   -8.8188
            98  O1a O    10.7600  -12.9346
            99  C1b C    11.7577  -26.2322
            100 C1b C    31.2047  -14.9880
            101 O1a O    28.9877  -15.1282
            102 C1b C    28.7872  -19.1997
            103 C1b C    20.2867  -25.5414
            104 C1b C    17.8403  -25.5316
            105 O1a O     8.3037  -11.6011
            106 C1b C     8.2876   -7.4374
            107 O1a O     7.0662   -9.5480
            108 C1b C    11.7479  -27.6328
            109 C1b C    31.1953  -16.4175
            110 C1b C    28.7872  -20.6101
            111 C1b C    19.0684  -26.2417
            112 C1b C    16.6219  -26.2322
            113 O1a O     6.9989   -6.7850
            114 C1b C    10.5391  -28.3332
            115 C1b C    32.4328  -17.1370
            116 C1b C    29.9960  -21.3199
            117 C1b C    19.0779  -27.6426
            118 C1b C    16.6219  -27.6426
            119 C1a C    10.5296  -29.7435
            120 C1b C    32.4328  -18.5568
            121 C1b C    30.0055  -22.7208
            122 C1b C    17.8595  -28.3523
            123 C1a C    15.4131  -28.3429
            124 C1b C    33.6609  -19.2765
            125 C1b C    31.2145  -23.4115
            126 C1b C    17.8595  -29.7532
            127 C1b C    33.6512  -20.6772
            128 C1b C    31.2145  -24.8121
            129 C1a C    16.6506  -30.4630
            130 C1b C    34.8698  -21.3872
            131 C1b C    32.4328  -25.5222
            132 C1b C    34.8601  -22.7878
            133 C1b C    32.4233  -26.9228
            134 C1b C    36.0787  -23.4979
            135 C1b C    33.6417  -27.6234
            136 C1b C    36.0689  -24.8984
            137 C1a C    33.6417  -29.0337
            138 C1a C    37.2873  -25.6084
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   20  27 1
            27   24  28 1
            28   24  29 1 #Up
            29   25  30 1
            30   25  31 1
            31   26  32 1 #Down
            32   26  33 1
            33   27  34 1
            34   27  35 1
            35   27  36 1 #Up
            36   28  37 1
            37   30  38 1
            38   30  39 1 #Down
            39   31  40 1
            40   32  41 1
            41   33  42 1
            42   34  43 1
            43   35  44 1
            44   36  45 1
            45   36  46 2
            46   37  47 1
            47   38  48 1
            48   38  49 1 #Up
            49   40  50 1 #Down
            50   41  51 1
            51   41  52 2
            52   42  53 1
            53   43  54 1 #Up
            54   43  55 1
            55   44  56 1 #Up
            56   47  57 1
            57   48  58 1 #Down
            58   49  59 1
            59   50  60 1
            60   51  61 1
            61   53  62 1
            62   63  54 1 #Down
            63   55  64 1 #Up
            64   56  65 1
            65   56  66 1 #Down
            66   57  67 1
            67   58  68 1
            68   59  69 1
            69   59  70 2
            70   60  71 1
            71   60  72 1
            72   60  73 2
            73   61  74 1
            74   62  75 1
            75   63  76 1
            76   63  77 1
            77   63  78 1 #Up
            78   65  79 1
            79   67  80 1
            80   68  81 1
            81   68  82 2
            82   69  83 1
            83   74  84 1
            84   75  85 1
            85   76  86 1
            86   77  87 1
            87   78  88 1
            88   78  89 2
            89   80  90 1
            90   81  91 1
            91   83  92 1
            92   83  93 1 #Down
            93   84  94 1
            94   85  95 1
            95   86  96 1
            96   86  97 1 #Up
            97   87  98 1 #Up
            98   90  99 1
            99   91 100 1
            100  91 101 1 #Up
            101  92 102 1
            102  94 103 1
            103  95 104 1
            104  96 105 1 #Up
            105  97 106 1
            106  97 107 1 #Down
            107  99 108 1
            108 100 109 1
            109 102 110 1
            110 103 111 1
            111 104 112 1
            112 106 113 1
            113 108 114 1
            114 109 115 1
            115 110 116 1
            116 111 117 1
            117 112 118 1
            118 114 119 1
            119 115 120 1
            120 116 121 1
            121 117 122 1
            122 118 123 1
            123 120 124 1
            124 121 125 1
            125 122 126 1
            126 124 127 1
            127 125 128 1
            128 126 129 1
            129 127 130 1
            130 128 131 1
            131 130 132 1
            132 131 133 1
            133 132 134 1
            134 133 135 1
            135 134 136 1
            136 135 137 1
            137 136 138 1
            138   7  10 1
            139  40  48 1
            140  44  55 1
            141  87  96 1

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