Mrv0541 08131209342D 141141 0 0 0 0 999 V2000 -2.8579 28.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 28.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 25.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 26.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 23.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 26.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 25.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 24.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 21.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 27.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 25.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 -7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -10.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7335 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5585 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6065 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2565 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 0.4125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 23.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 21.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 18.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 16.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7578 -2.6945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9992 -3.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4757 -2.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5329 -3.9320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29 18 1 0 0 0 0 30 18 1 0 0 0 0 31 19 1 0 0 0 0 32 19 1 0 0 0 0 33 20 1 0 0 0 0 34 20 1 0 0 0 0 35 21 1 0 0 0 0 36 21 1 0 0 0 0 37 22 1 0 0 0 0 38 22 1 0 0 0 0 39 23 1 0 0 0 0 40 23 1 0 0 0 0 41 24 1 0 0 0 0 42 24 1 0 0 0 0 43 25 1 0 0 0 0 44 25 1 0 0 0 0 45 26 1 0 0 0 0 46 26 1 0 0 0 0 47 27 1 0 0 0 0 48 27 1 0 0 0 0 49 28 1 0 0 0 0 50 28 1 0 0 0 0 52 51 1 0 0 0 0 54 53 1 0 0 0 0 56 1 1 0 0 0 0 56 2 1 0 0 0 0 56 29 2 0 0 0 0 57 3 1 0 0 0 0 57 30 1 0 0 0 0 57 31 2 0 0 0 0 58 4 1 0 0 0 0 58 32 1 0 0 0 0 58 33 2 0 0 0 0 59 5 1 0 0 0 0 59 34 1 0 0 0 0 59 35 2 0 0 0 0 60 6 1 0 0 0 0 60 36 1 0 0 0 0 60 37 2 0 0 0 0 61 7 1 0 0 0 0 61 38 1 0 0 0 0 61 39 2 0 0 0 0 62 8 1 0 0 0 0 62 40 1 0 0 0 0 62 41 2 0 0 0 0 63 9 1 0 0 0 0 63 42 1 0 0 0 0 63 43 2 0 0 0 0 64 10 1 0 0 0 0 64 44 1 0 0 0 0 64 45 2 0 0 0 0 65 11 1 0 0 0 0 65 46 1 0 0 0 0 65 47 2 0 0 0 0 66 12 1 0 0 0 0 66 48 1 0 0 0 0 66 53 2 0 0 0 0 67 13 1 1 0 0 0 68 14 1 1 0 0 0 69 15 1 6 0 0 0 70 16 1 0 0 0 0 71 17 1 4 0 0 0 72 49 1 0 0 0 0 73 50 1 0 0 0 0 74 51 1 0 0 0 0 75 55 1 1 0 0 0 76 52 1 0 0 0 0 78 75 1 0 0 0 0 79 77 1 0 0 0 0 79 78 1 0 0 0 0 80 67 1 0 0 0 0 81 68 1 0 0 0 0 82 70 1 0 0 0 0 83 73 1 0 0 0 0 84 74 1 0 0 0 0 85 69 1 0 0 0 0 86 72 1 0 0 0 0 87 77 1 0 0 0 0 72 88 1 6 0 0 0 89 68 1 0 0 0 0 89 82 2 0 0 0 0 90 67 1 0 0 0 0 90 83 2 0 0 0 0 91 69 1 0 0 0 0 91 80 2 0 0 0 0 92 71 2 0 0 0 0 77 92 1 6 0 0 0 74 93 1 6 0 0 0 93 81 2 0 0 0 0 73 94 1 6 0 0 0 94 84 2 0 0 0 0 95 55 1 0 0 0 0 96 71 1 0 0 0 0 97 76 2 0 0 0 0 98 76 1 0 0 0 0 78 99 1 6 0 0 0 80100 1 4 0 0 0 81101 1 4 0 0 0 82102 1 4 0 0 0 83103 1 4 0 0 0 84104 1 4 0 0 0 105 85 2 0 0 0 0 106 85 1 0 0 0 0 107 86 2 0 0 0 0 108 86 1 0 0 0 0 113 54 1 0 0 0 0 114 70 1 0 0 0 0 79114 1 1 0 0 0 115 75 1 0 0 0 0 115 87 1 0 0 0 0 87116 1 6 0 0 0 118109 1 0 0 0 0 118110 2 0 0 0 0 118113 1 0 0 0 0 118117 1 0 0 0 0 119111 1 0 0 0 0 119112 2 0 0 0 0 119116 1 0 0 0 0 119117 1 0 0 0 0 120 31 1 0 0 0 0 121 33 1 0 0 0 0 122 35 1 0 0 0 0 123 37 1 0 0 0 0 124 39 1 0 0 0 0 125 41 1 0 0 0 0 126 43 1 0 0 0 0 127 45 1 0 0 0 0 128 47 1 0 0 0 0 129 53 1 0 0 0 0 67130 1 6 0 0 0 68131 1 6 0 0 0 69132 1 1 0 0 0 133 70 1 0 0 0 0 72134 1 6 0 0 0 73135 1 6 0 0 0 74136 1 6 0 0 0 75137 1 6 0 0 0 77138 1 1 0 0 0 78139 1 1 0 0 0 79140 1 6 0 0 0 87141 1 1 0 0 0 M END > M2MDB001062 > M2MDB > OC[C@@]1([H])O[C@]([H])(OP(O)(=O)OP(O)(=O)OC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C)[C@]([H])(N=C(C)O)[C@@]([H])(OC(C)([H])C(O)=N[C@](C)([H])C(O)=N[C@]([H])(CCC(=O)O)C(O)=N[C@]([H])(CCC[C@@](N)([H])C(=O)O)C(O)=N[C@@](C)([H])C(O)=N[C@@](C)([H])C(=O)O)[C@@]1(O)[H] > InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(99)75(55-95)115-87)114-70(16)82(102)89-68(14)81(101)93-74(51-52-76(97)98)84(104)94-73(50-28-49-72(88)86(107)108)83(103)90-67(13)80(100)91-69(15)85(105)106/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,99H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,102)(H,90,103)(H,91,100)(H,92,96)(H,93,101)(H,94,104)(H,97,98)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/b57-31+,58-33+,59-35+,60-37+,61-39+,62-41+,63-43+,64-45+,65-47+,66-53+/t67-,68+,69-,70?,72+,73-,74-,75-,77-,78-,79-,87-/m1/s1 > QSVYTJPCVMYPIS-GOLDBURPSA-N > C87H143N7O23P2 > 1717.0469 > 1715.971056941 > 27 > 190.9940039643272 > 0 > 14 > 0 > 0 > (2S,6R)-2-amino-6-{[(2R)-4-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-{[(2R,3S,4R,5R,6R)-3-hydroxy-6-{[hydroxy({[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene)amino]propylidene]amino}butylidene]amino}-6-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}hexanoic acid > 3.67 > 16.700202672666666 > -5.95 > 0 > 1 > -4 > 2.906820435938747 > 1.7173628188221834 > 494.67000000000013 > 469.27639999999997 > 60 > 0 > 1.91e-03 g/l > (2S,6R)-2-amino-6-{[(2R)-4-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-{[(2R,3S,4R,5R,6R)-3-hydroxy-6-{[hydroxy({hydroxy[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxyphosphoryl}oxy)phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene)amino]propylidene]amino}butylidene]amino}-6-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}hexanoic acid > 0 > ECMDB20216 > Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine $$$$