KEGG   COMPOUND: C20933
Entry
C20933                      Compound                               

Name
(9Z)-Hexadec-9-enoyl-KDO2-lipid IV(A);
Palmitoleoyl-KDO2-lipid IV(A);
(9Z)-Hexadec-9-enoyl-KDO2-lipid IVA
Formula
C100H182N2O38P2
Exact mass
2081.1846
Mol weight
2082.4532
Structure
Reaction
Pathway
map00540  Lipopolysaccharide biosynthesis
Enzyme
2.3.1.242       2.3.1.243
Other DBs
PubChem: 254741395
LinkDB
KCF data

ATOM        142
            1   C1y C    15.5395  -13.5871
            2   C1y C    16.7581  -12.8867
            3   C1y C    14.3305  -12.8867
            4   O7a O    15.5395  -14.9880
            5   C1y C    16.7581  -11.4764
            6   N1b N    17.9667  -13.6572
            7   C1y C    14.3305  -11.4764
            8   O2b O    13.1028  -13.5871
            9   C7a C    14.3305  -15.6980
            10  O2x O    15.5395  -10.7761
            11  O2a O    17.9667  -10.7761
            12  C5a C    17.9667  -14.9880
            13  C1b C    13.1028  -10.7761
            14  P1b P    11.7019  -13.5776
            15  C1b C    14.3403  -17.0985
            16  O6a O    13.1122  -14.9974
            17  C1b C    19.1854  -10.0758
            18  C1b C    19.1854  -15.6883
            19  O5a O    16.7675  -15.6883
            20  O2a O    13.1028   -9.3753
            21  O1c O    11.6924  -12.1767
            22  O1c O    10.2915  -13.5776
            23  O1c O    11.6924  -14.9880
            24  C1c C    13.1122  -17.7988
            25  C1y C    20.4132  -10.7761
            26  C1c C    19.1948  -17.0985
            27  C1z C    13.0930   -7.9649
            28  C1b C    13.1122  -19.2092
            29  O1a O    11.8938  -17.0985
            30  C1y C    20.4132  -12.1864
            31  O2x O    21.6221  -10.0758
            32  O7a O    20.4132  -17.8086
            33  C1b C    17.9764  -17.7988
            34  C1x C    11.8746   -8.6655
            35  O2x O    13.0930   -6.5546
            36  C6a C    14.3690   -8.4640
            37  C1b C    11.9033  -19.9095
            38  C1y C    21.6221  -12.8867
            39  O1a O    19.1854  -12.6764
            40  C1y C    22.8407  -10.7761
            41  C7a C    20.4229  -19.2092
            42  C1b C    17.9764  -19.1997
            43  C1y C    10.6560   -7.9649
            44  C1y C    11.8746   -5.8543
            45  O6a O    14.3662   -9.8455
            46  O6a O    15.5300   -7.7251
            47  C1b C    11.9033  -21.3104
            48  C1y C    22.8407  -12.1864
            49  O7a O    21.6221  -14.2877
            50  O2b O    24.0493  -10.0758
            51  C1b C    19.2046  -19.9095
            52  O6a O    21.6413  -19.9095
            53  C1b C    16.7581  -19.9095
            54  O2a O     9.5623   -8.7133
            55  C1y C    10.6560   -6.5546
            56  C1c C    11.7595   -4.4153
            57  C1b C    10.6849  -22.0204
            58  N1b N    24.0493  -12.8867
            59  C7a C    22.8502  -14.9880
            60  P1b P    24.0493   -8.6750
            61  C1b C    19.2046  -21.3199
            62  C1b C    16.7581  -21.3199
            63  C1z C     8.3823   -9.4234
            64  O1a O     9.4184   -5.9311
            65  C1b C    12.9202   -3.6668
            66  O1a O    10.5219   -3.7915
            67  C1b C    10.6849  -23.4211
            68  C5a C    25.2774  -12.1864
            69  C1b C    22.8502  -16.3983
            70  O6a O    24.0590  -14.3578
            71  O1c O    22.6488   -8.6655
            72  O1c O    24.1099   -7.2646
            73  O1c O    25.4502   -8.6750
            74  C1b C    17.9957  -22.0204
            75  C1b C    15.5395  -22.0107
            76  O2x O     7.1639   -8.7709
            77  C1x C     8.4111  -10.8845
            78  C6a C     9.5720  -10.1142
            79  O1a O    12.9232   -2.2855
            80  C1b C     9.4761  -24.1213
            81  C1b C    26.5563  -12.8867
            82  O5a O    25.2680  -10.7761
            83  C1c C    24.0590  -17.0985
            84  C1b C    17.9957  -23.4308
            85  C1b C    15.5492  -23.4211
            86  C1y C     5.9742   -9.4904
            87  C1y C     7.2310  -11.5532
            88  O6a O    10.7712   -9.4042
            89  O6a O     9.5911  -11.4956
            90  C1b C     9.4666  -25.5316
            91  C1c C    26.4960  -14.2877
            92  C1b C    24.0590  -18.4992
            93  O1a O    25.2774  -16.3885
            94  C1b C    16.7867  -24.1311
            95  C1b C    14.3403  -24.1311
            96  C1y C     5.9330  -10.8722
            97  C1c C     4.7462   -8.8188
            98  O1a O     7.2600  -12.9346
            99  C1b C     8.2577  -26.2322
            100 C1b C    27.7047  -14.9880
            101 O1a O    25.4877  -15.1282
            102 C1b C    25.2872  -19.1997
            103 C1b C    16.7867  -25.5414
            104 C1b C    14.3403  -25.5316
            105 O1a O     4.8037  -11.6011
            106 C1b C     4.7876   -7.4374
            107 O1a O     3.5662   -9.5480
            108 C1b C     8.2479  -27.6328
            109 C1b C    27.6953  -16.4175
            110 C1b C    25.2872  -20.6101
            111 C1b C    15.5684  -26.2417
            112 C1b C    13.1219  -26.2322
            113 O1a O     3.4989   -6.7850
            114 C1b C     7.0391  -28.3332
            115 C1b C    28.9328  -17.1370
            116 C1b C    26.4960  -21.3199
            117 C1b C    13.1219  -27.6426
            118 C1a C     7.0296  -29.7435
            119 C1b C    28.9328  -18.5568
            120 C1b C    26.5055  -22.7208
            121 C1a C    11.9131  -28.3429
            122 C1b C    30.1609  -19.2765
            123 C1b C    27.7145  -23.4115
            124 C1b C    30.1512  -20.6772
            125 C1b C    27.7145  -24.8121
            126 C1b C    31.3698  -21.3872
            127 C1b C    28.9328  -25.5222
            128 C1b C    31.3601  -22.7878
            129 C1b C    28.9233  -26.9228
            130 C1b C    32.5787  -23.4979
            131 C1b C    30.1417  -27.6234
            132 C1b C    32.5689  -24.8984
            133 C1a C    30.1417  -29.0337
            134 C1a C    33.7873  -25.6084
            135 C2b C    15.5684  -27.6417
            136 C2b C    16.7808  -28.3417
            137 C1b C    17.9933  -27.6417
            138 C1b C    19.2057  -28.3417
            139 C1b C    20.4182  -27.6417
            140 C1b C    21.6306  -28.3417
            141 C1b C    22.8430  -27.6417
            142 C1a C    24.0555  -28.3417
BOND        145
            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
            116 112 117 1
            117 114 118 1
            118 115 119 1
            119 116 120 1
            120 117 121 1
            121 119 122 1
            122 120 123 1
            123 122 124 1
            124 123 125 1
            125 124 126 1
            126 125 127 1
            127 126 128 1
            128 127 129 1
            129 128 130 1
            130 129 131 1
            131 130 132 1
            132 131 133 1
            133 132 134 1
            134   7  10 1
            135  40  48 1
            136  44  55 1
            137  87  96 1
            138 111 135 1
            139 135 136 2
            140 136 137 1
            141 137 138 1
            142 138 139 1
            143 139 140 1
            144 140 141 1
            145 141 142 1

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