Mrv0541 08131209312D 137137 0 0 0 0 999 V2000 12.1460 31.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 30.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 28.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 25.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 18.1500 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 2.8579 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 29.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 27.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 24.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 30.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 29.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 28.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 26.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 25.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 24.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 21.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 19.3875 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 3.5724 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 30.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 28.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 25.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 23.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 28.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 25.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 23.5125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 21.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2822 -0.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 0.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 -1.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 0.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19 18 1 0 0 0 0 30 20 1 0 0 0 0 31 20 1 0 0 0 0 32 21 1 0 0 0 0 33 21 1 0 0 0 0 34 22 1 0 0 0 0 35 22 1 0 0 0 0 36 23 1 0 0 0 0 37 23 1 0 0 0 0 38 24 1 0 0 0 0 39 24 1 0 0 0 0 40 25 1 0 0 0 0 41 25 1 0 0 0 0 42 26 1 0 0 0 0 43 26 1 0 0 0 0 44 27 1 0 0 0 0 45 27 1 0 0 0 0 46 28 1 0 0 0 0 47 28 1 0 0 0 0 48 29 1 0 0 0 0 49 29 1 0 0 0 0 50 18 1 0 0 0 0 52 51 1 0 0 0 0 54 19 1 0 0 0 0 55 53 1 0 0 0 0 57 1 1 0 0 0 0 57 2 1 0 0 0 0 57 30 2 0 0 0 0 58 3 1 0 0 0 0 58 31 1 0 0 0 0 58 32 2 0 0 0 0 59 4 1 0 0 0 0 59 33 1 0 0 0 0 59 34 2 0 0 0 0 60 5 1 0 0 0 0 60 35 1 0 0 0 0 60 36 2 0 0 0 0 61 6 1 0 0 0 0 61 37 1 0 0 0 0 61 38 2 0 0 0 0 62 7 1 0 0 0 0 62 39 1 0 0 0 0 62 40 2 0 0 0 0 63 8 1 0 0 0 0 63 41 1 0 0 0 0 63 42 2 0 0 0 0 64 9 1 0 0 0 0 64 43 1 0 0 0 0 64 44 2 0 0 0 0 65 10 1 0 0 0 0 65 45 1 0 0 0 0 65 46 2 0 0 0 0 66 11 1 0 0 0 0 66 47 1 0 0 0 0 66 48 2 0 0 0 0 67 12 1 0 0 0 0 67 49 1 0 0 0 0 67 53 2 0 0 0 0 68 13 1 1 0 0 0 69 14 1 6 0 0 0 70 15 1 6 0 0 0 71 16 1 0 0 0 0 72 17 1 4 0 0 0 73 50 1 0 0 0 0 74 51 1 0 0 0 0 75 56 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 68 1 0 0 0 0 81 69 1 0 0 0 0 82 71 1 0 0 0 0 83 73 1 0 0 0 0 84 70 1 0 0 0 0 85 74 1 0 0 0 0 86 77 1 0 0 0 0 87 54 1 0 0 0 0 88 69 1 0 0 0 0 88 82 2 0 0 0 0 89 68 1 0 0 0 0 89 83 2 0 0 0 0 90 70 1 0 0 0 0 90 80 2 0 0 0 0 91 72 2 0 0 0 0 77 91 1 6 0 0 0 73 92 1 6 0 0 0 92 76 2 0 0 0 0 74 93 1 1 0 0 0 93 81 2 0 0 0 0 94 56 1 0 0 0 0 95 72 1 0 0 0 0 76 96 1 4 0 0 0 78 97 1 6 0 0 0 80 98 1 4 0 0 0 81 99 1 4 0 0 0 82100 1 4 0 0 0 83101 1 4 0 0 0 102 84 2 0 0 0 0 103 84 1 0 0 0 0 104 85 2 0 0 0 0 105 85 1 0 0 0 0 110 55 1 0 0 0 0 111 71 1 0 0 0 0 79111 1 1 0 0 0 112 75 1 0 0 0 0 112 86 1 0 0 0 0 86113 1 6 0 0 0 115106 1 0 0 0 0 115107 2 0 0 0 0 115110 1 0 0 0 0 115114 1 0 0 0 0 116108 1 0 0 0 0 116109 2 0 0 0 0 116113 1 0 0 0 0 116114 1 0 0 0 0 117 32 1 0 0 0 0 118 34 1 0 0 0 0 119 36 1 0 0 0 0 120 38 1 0 0 0 0 121 40 1 0 0 0 0 122 42 1 0 0 0 0 123 44 1 0 0 0 0 124 46 1 0 0 0 0 125 48 1 0 0 0 0 126 53 1 0 0 0 0 68127 1 6 0 0 0 69128 1 1 0 0 0 70129 1 1 0 0 0 130 71 1 0 0 0 0 73131 1 6 0 0 0 74132 1 1 0 0 0 75133 1 6 0 0 0 77134 1 1 0 0 0 78135 1 1 0 0 0 79136 1 6 0 0 0 86137 1 1 0 0 0 M END > M2MDB001020 > M2MDB > NCCCC[C@]([H])(N=C(O)CC[C@@]([H])(N=C(O)[C@@](C)([H])N=C(O)C(C)([H])O[C@@]1([H])[C@@](O)([H])[C@@]([H])(CO)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@]1([H])N=C(C)O)C(=O)O)C(O)=N[C@@](C)([H])C(O)=N[C@@](C)([H])C(=O)O > InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/b58-32+,59-34+,60-36+,61-38+,62-40+,63-42+,64-44+,65-46+,66-48+,67-53+/t68-,69+,70-,71?,73+,74-,75-,77-,78-,79-,86-/m1/s1 > SULOOAFLXMQJSF-SZSYZMFDSA-N > C86H143N7O21P2 > 1673.0374 > 1671.981227697 > 25 > 188.5681858721155 > 0 > 13 > 0 > 0 > (2R)-4-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-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}butanoic acid > 4.06 > 15.762953363251771 > -6.11 > 0 > 1 > -3 > 2.791304310155426 > 1.708041591711872 > 10.205490303846878 > 457.37000000000006 > 463.44649999999996 > 59 > 0 > 1.30e-03 g/l > (2R)-4-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-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}butanoic acid > 0 > ECMDB20173 > MurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)-diphospho-undecaprenol $$$$