KEGG   COMPOUND: C21999
Entry
C21999                      Compound                               

Name
Stearoyl-KDO2-lipid IVA;
Octadecanoyl-KDO2-lipid IVA
Formula
C114H212N2O38P2
Exact mass
2279.4193
Mol weight
2280.8412
Structure
Reaction
Pathway
map00540  Lipopolysaccharide biosynthesis
map01100  Metabolic pathways
Enzyme
2.3.1.-
Other DBs
PubChem: 384585060
KCF data

ATOM        156
            1   C1y C    16.6956  -13.8173
            2   C1y C    15.4856  -13.1192
            3   C1y C    17.9059  -13.1192
            4   O7a O    16.6956  -15.2136
            5   C1y C    15.4856  -11.7226
            6   O2b O    14.2660  -13.8173
            7   C1y C    17.9059  -11.7226
            8   N1b N    19.1163  -13.8079
            9   C7a C    15.4948  -15.9118
            10  O2x O    16.6956  -11.0153
            11  C1b C    14.1961  -11.0153
            12  P1b P    12.8697  -13.8079
            13  O2a O    19.1163  -11.0153
            14  C5a C    19.1163  -15.2136
            15  C1b C    15.4948  -17.3176
            16  O6a O    14.2660  -15.2136
            17  O2a O    14.1961   -9.6187
            18  O1c O    12.8602  -12.4116
            19  O1c O    11.4639  -13.8079
            20  O1c O    12.8600  -15.2044
            21  C1b C    20.3171  -10.3264
            22  O5a O    17.9059  -15.9118
            23  C1c C    14.2754  -18.0066
            24  C1z C    14.2474   -8.2128
            25  C1y C    21.5366  -11.0153
            26  C1b C    14.2754  -19.4124
            27  O1a O    13.0652  -17.3176
            28  C1x C    13.0373   -8.9205
            29  O2x O    14.2474   -6.8167
            30  C6a C    15.5226   -8.7250
            31  C1y C    21.5366  -12.4208
            32  O2x O    22.7469  -10.3264
            33  C1b C    13.0652  -20.1105
            34  C1y C    11.8269   -8.2128
            35  C1y C    13.0373   -6.1184
            36  O6a O    15.5881   -9.9534
            37  O6a O    16.6770   -7.9802
            38  C1y C    22.7469  -13.1192
            39  O1a O    20.3171  -12.7701
            40  C1y C    23.9573  -11.0153
            41  C1b C    13.0652  -21.5163
            42  O2a O    10.7375   -8.9577
            43  C1y C    11.8269   -6.8167
            44  C1c C    12.9255   -4.6939
            45  C1y C    23.9573  -12.4208
            46  O7a O    22.7469  -14.5155
            47  O2b O    25.1675  -10.3264
            48  C1b C    11.8548  -22.2051
            49  C1z C     9.5649   -9.6745
            50  O1a O    10.5888   -6.1926
            51  C1b C    14.0798   -3.9304
            52  O1a O    11.6966   -4.0514
            53  N1b N    26.0051  -13.1192
            54  C7a C    23.9664  -15.2136
            55  P1b P    25.1675   -8.9297
            56  C1b C    11.8548  -23.6109
            57  O2x O     8.3450   -9.0228
            58  C1x C     9.6022  -11.0525
            59  C6a C    10.7563  -10.3541
            60  O1a O    14.0843   -2.5618
            61  C5a C    27.2246  -12.4116
            62  O6a O    25.1675  -14.5155
            63  O1c O    23.7618   -8.9205
            64  O1c O    25.1581   -7.5239
            65  O1c O    26.5639   -8.9205
            66  C1b C    10.6443  -24.3090
            67  C1y C     7.1627   -9.7304
            68  C1y C     8.4104  -11.7878
            69  O6a O    11.9388   -9.6558
            70  O6a O    10.7657  -11.7319
            71  O5a O    27.2854  -11.0153
            72  C1b C    10.6443  -25.7054
            73  C1y C     7.1300  -11.1176
            74  C1c C     5.9434   -9.0695
            75  O1a O     8.3775  -13.1751
            76  C1b C     9.4344  -26.4038
            77  O1a O     5.9992  -11.8437
            78  C1b C     5.9153   -7.6916
            79  O1a O     4.7609   -9.7863
            80  C1b C     9.4344  -27.8001
            81  O1a O     4.6957   -7.0399
            82  C1b C     8.2242  -28.4984
            83  C1b C     8.2242  -29.9040
            84  C1b C    28.4517  -13.0939
            85  C1c C    28.4519  -14.4943
            86  C1b C    29.6648  -15.1944
            87  C1b C    29.6650  -16.5949
            88  C1b C    30.8779  -17.2949
            89  C1b C    30.8781  -18.6953
            90  C1b C    32.0909  -19.3955
            91  C1b C    32.0911  -20.7959
            92  C1b C    33.3040  -21.4959
            93  C1b C    33.3042  -22.8962
            94  C1b C    34.5171  -23.5964
            95  C1b C    34.5173  -24.9969
            96  C1b C    35.7301  -25.6969
            97  C1b C    35.7303  -27.0973
            98  C1b C    36.9433  -27.7974
            99  C1b C    36.9435  -29.1979
            100 C1a C    38.1564  -29.8978
            101 O1a O    27.2221  -15.2047
            102 C1b C    23.9474  -16.5952
            103 C1c C    25.1599  -17.2958
            104 C1b C    25.1594  -18.6962
            105 C1b C    26.3720  -19.3969
            106 C1b C    26.3716  -20.7973
            107 C1b C    27.5842  -21.4979
            108 C1b C    27.5837  -22.8982
            109 C1b C    28.7963  -23.5989
            110 C1b C    28.7958  -24.9994
            111 C1b C    30.0085  -25.6999
            112 C1b C    30.0081  -27.1003
            113 C1b C    31.2207  -27.8009
            114 C1b C    31.2202  -29.2014
            115 C1b C    32.4327  -29.9019
            116 C1a C    32.4323  -31.3024
            117 O1a O    26.3567  -16.6052
            118 C1b C    20.3302  -15.8932
            119 C1b C     6.9903  -30.6169
            120 C1a C     6.9907  -31.9999
            121 C1c C    20.3083  -17.2954
            122 C1b C    19.0963  -17.9971
            123 C1b C    19.0979  -19.3975
            124 C1b C    17.8860  -20.0992
            125 C1b C    17.8876  -21.4996
            126 C1b C    16.6757  -22.2011
            127 C1b C    16.6774  -23.6016
            128 C1b C    15.4654  -24.3033
            129 C1b C    15.4671  -25.7038
            130 C1b C    14.2552  -26.4053
            131 C1b C    14.2569  -27.8058
            132 C1b C    13.0450  -28.5076
            133 C1b C    13.0466  -29.9079
            134 C1b C    11.8345  -30.6096
            135 C1b C    11.8362  -32.0100
            136 C1a C    10.6242  -32.7118
            137 O7a O    21.5148  -18.0037
            138 C7a C    21.4987  -19.3961
            139 C1b C    20.2867  -20.0977
            140 C1b C    20.2883  -21.4981
            141 C1b C    19.0764  -22.1997
            142 C1b C    19.0780  -23.6002
            143 C1b C    17.8660  -24.3018
            144 C1b C    17.8677  -25.7023
            145 C1b C    16.6558  -26.4039
            146 C1b C    16.6575  -27.8044
            147 C1b C    15.4455  -28.5061
            148 C1b C    15.4472  -29.9064
            149 C1b C    14.2353  -30.6082
            150 C1b C    14.2369  -32.0086
            151 C1b C    13.0250  -32.7103
            152 C1b C    13.0267  -34.1107
            153 C1b C    11.8146  -34.8124
            154 C1b C    11.8163  -36.2129
            155 C1a C    10.6043  -36.9145
            156 O6a O    22.7066  -20.1019
BOND        159
            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 1
            19   12  20 2
            20   13  21 1
            21   14  22 2
            22   15  23 1
            23   17  24 1
            24   25  21 1 #Up
            25   23  26 1
            26   23  27 1 #Up
            27   24  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1
            32   26  33 1
            33   28  34 1
            34   29  35 1
            35   30  36 1
            36   30  37 2
            37   31  38 1
            38   31  39 1 #Down
            39   32  40 1
            40   33  41 1
            41   34  42 1 #Up
            42   34  43 1
            43   35  44 1 #Up
            44   38  45 1
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   41  48 1
            48   49  42 1 #Down
            49   43  50 1 #Up
            50   44  51 1
            51   44  52 1 #Down
            52   45  53 1 #Down
            53   46  54 1
            54   47  55 1
            55   48  56 1
            56   49  57 1
            57   49  58 1
            58   49  59 1 #Up
            59   51  60 1
            60   53  61 1
            61   54  62 2
            62   55  63 1
            63   55  64 1
            64   55  65 2
            65   56  66 1
            66   57  67 1
            67   58  68 1
            68   59  69 1
            69   59  70 2
            70   61  71 2
            71   66  72 1
            72   67  73 1
            73   67  74 1 #Up
            74   68  75 1 #Up
            75   72  76 1
            76   73  77 1 #Up
            77   74  78 1
            78   74  79 1 #Down
            79   76  80 1
            80   78  81 1
            81   80  82 1
            82   82  83 1
            83    7  10 1
            84   35  43 1
            85   40  45 1
            86   68  73 1
            87   61  84 1
            88   84  85 1
            89   85  86 1
            90   86  87 1
            91   87  88 1
            92   88  89 1
            93   89  90 1
            94   90  91 1
            95   91  92 1
            96   92  93 1
            97   93  94 1
            98   94  95 1
            99   95  96 1
            100  96  97 1
            101  97  98 1
            102  98  99 1
            103  99 100 1
            104  85 101 1 #Up
            105  54 102 1
            106 102 103 1
            107 103 104 1
            108 104 105 1
            109 105 106 1
            110 106 107 1
            111 107 108 1
            112 108 109 1
            113 109 110 1
            114 110 111 1
            115 111 112 1
            116 112 113 1
            117 113 114 1
            118 114 115 1
            119 115 116 1
            120 103 117 1 #Down
            121  14 118 1
            122  83 119 1
            123 119 120 1
            124 118 121 1
            125 121 122 1
            126 122 123 1
            127 123 124 1
            128 124 125 1
            129 125 126 1
            130 126 127 1
            131 127 128 1
            132 128 129 1
            133 129 130 1
            134 130 131 1
            135 131 132 1
            136 132 133 1
            137 133 134 1
            138 134 135 1
            139 135 136 1
            140 121 137 1 #Down
            141 137 138 1
            142 138 139 1
            143 139 140 1
            144 140 141 1
            145 141 142 1
            146 142 143 1
            147 143 144 1
            148 144 145 1
            149 145 146 1
            150 146 147 1
            151 147 148 1
            152 148 149 1
            153 149 150 1
            154 150 151 1
            155 151 152 1
            156 152 153 1
            157 153 154 1
            158 154 155 1
            159 138 156 2

» Japanese version

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Pathway (2)   
   KEGG PATHWAY (2)   
Chemical substance (1)   
   PubChem (1)   
Chemical reaction (2)   
   KEGG REACTION (2)   
Gene (5014)   
   KEGG GENES (5014)   
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