Mrv1652310011601242D 137143 0 0 1 0 999 V2000 13.5749 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -7.8375 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 0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -8.6625 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 5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -14.0250 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 14.2894 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8605 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 -9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 -11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2894 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 -9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7171 -12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8605 -9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 -12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5749 -7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -12.3750 0.0000 C 0 0 1 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 11.4315 -11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -12.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8605 -9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1460 -12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -13.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -10.3125 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 6.4302 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -13.6125 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 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 4 0 0 0 14 2 1 4 0 0 0 15 3 1 4 0 0 0 16 4 1 0 0 0 0 17 5 1 0 0 0 0 18 6 1 1 0 0 0 19 7 1 6 0 0 0 20 8 1 1 0 0 0 21 9 1 1 0 0 0 22 10 1 1 0 0 0 23 11 1 1 0 0 0 24 12 1 1 0 0 0 28 16 1 0 0 0 0 29 18 1 0 0 0 0 30 19 1 0 0 0 0 31 20 1 0 0 0 0 32 21 1 0 0 0 0 33 22 1 0 0 0 0 34 25 1 0 0 0 0 35 26 1 0 0 0 0 36 29 1 0 0 0 0 37 36 1 0 0 0 0 41 17 1 0 0 0 0 41 28 1 0 0 0 0 42 23 1 0 0 0 0 42 34 1 0 0 0 0 43 24 1 0 0 0 0 43 35 1 0 0 0 0 44 27 1 0 0 0 0 44 30 1 0 0 0 0 45 31 1 0 0 0 0 45 38 1 0 0 0 0 46 32 1 0 0 0 0 46 39 1 0 0 0 0 47 33 1 0 0 0 0 47 40 1 0 0 0 0 48 25 1 0 0 0 0 49 26 1 0 0 0 0 50 27 1 0 0 0 0 51 37 1 0 0 0 0 52 38 1 0 0 0 0 53 39 1 0 0 0 0 54 40 1 0 0 0 0 55 13 2 0 0 0 0 25 55 1 6 0 0 0 56 14 2 0 0 0 0 26 56 1 6 0 0 0 57 15 2 0 0 0 0 27 57 1 1 0 0 0 58 4 2 0 0 0 0 59 5 1 0 0 0 0 60 6 1 0 0 0 0 61 7 1 0 0 0 0 62 8 1 0 0 0 0 63 9 1 0 0 0 0 64 10 1 0 0 0 0 65 11 1 0 0 0 0 66 12 1 0 0 0 0 67 13 1 0 0 0 0 68 14 1 0 0 0 0 69 15 1 0 0 0 0 16 70 1 6 0 0 0 17 71 1 6 0 0 0 28 72 1 6 0 0 0 29 73 1 1 0 0 0 30 74 1 1 0 0 0 31 75 1 1 0 0 0 32 76 1 1 0 0 0 33 77 1 1 0 0 0 34 78 1 1 0 0 0 35 79 1 1 0 0 0 36 80 1 6 0 0 0 37 81 1 6 0 0 0 38 82 1 6 0 0 0 39 83 1 6 0 0 0 40 84 1 6 0 0 0 85 19 1 0 0 0 0 85 50 1 0 0 0 0 86 18 1 0 0 0 0 86 51 1 0 0 0 0 87 20 1 0 0 0 0 87 52 1 0 0 0 0 88 21 1 0 0 0 0 88 53 1 0 0 0 0 89 22 1 0 0 0 0 89 54 1 0 0 0 0 90 23 1 0 0 0 0 90 48 1 0 0 0 0 91 24 1 0 0 0 0 91 49 1 0 0 0 0 41 92 1 6 0 0 0 52 92 1 1 0 0 0 42 93 1 1 0 0 0 93 53 1 0 0 0 0 43 94 1 6 0 0 0 54 94 1 1 0 0 0 44 95 1 1 0 0 0 51 95 1 1 0 0 0 45 96 1 6 0 0 0 48 96 1 1 0 0 0 46 97 1 6 0 0 0 49 97 1 1 0 0 0 47 98 1 6 0 0 0 50 98 1 6 0 0 0 16 99 1 6 0 0 0 17100 1 6 0 0 0 18101 1 6 0 0 0 19102 1 1 0 0 0 20103 1 6 0 0 0 21104 1 6 0 0 0 22105 1 6 0 0 0 23106 1 6 0 0 0 24107 1 6 0 0 0 25108 1 1 0 0 0 26109 1 1 0 0 0 27110 1 6 0 0 0 28111 1 6 0 0 0 29112 1 6 0 0 0 30113 1 6 0 0 0 31114 1 6 0 0 0 32115 1 6 0 0 0 33116 1 6 0 0 0 34117 1 6 0 0 0 35118 1 6 0 0 0 36119 1 6 0 0 0 37120 1 1 0 0 0 38121 1 1 0 0 0 39122 1 1 0 0 0 40123 1 1 0 0 0 41124 1 1 0 0 0 42125 1 1 0 0 0 43126 1 6 0 0 0 44127 1 1 0 0 0 45128 1 6 0 0 0 46129 1 6 0 0 0 47130 1 6 0 0 0 48131 1 6 0 0 0 49132 1 6 0 0 0 50133 1 1 0 0 0 51134 1 6 0 0 0 52135 1 6 0 0 0 136 53 1 0 0 0 0 54137 1 6 0 0 0 M END > BMDB0006691 > bmdb > [H][C@@](O)(CO)[C@@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(OC3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@]7([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])N=C(C)O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O > InChI=1S/C54H91N3O41/c1-13(67)55-25-34(78)42(23(11-65)90-48(25)96-45-31(75)20(8-62)87-52(38(45)82)92-41(17(71)5-59)28(72)16(70)4-58)93-53-39(83)46(32(76)21(9-63)88-53)97-49-26(56-14(2)68)35(79)43(24(12-66)91-49)94-54-40(84)47(33(77)22(10-64)89-54)98-50-27(57-15(3)69)44(30(74)19(7-61)85-50)95-51-37(81)36(80)29(73)18(6-60)86-51/h4,16-54,59-66,70-84H,5-12H2,1-3H3,(H,55,67)(H,56,68)(H,57,69)/t16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43-,44+,45-,46-,47-,48-,49-,50-,51-,52-,53?,54-/m0/s1 > JUJZVMYPNJNART-RFUNMMHHSA-N > C54H91N3O41 > 1438.302 > 1437.512799362 > 44 > 189 > 137.2726443187194 > 0 > 26 > 0 > 0 > N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6S)-6-{[(3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidic acid > -2.11 > -14.369503282666663 > -0.68 > 1 > 7 > 0 > 5.464770008024806 > 4.987442148753357 > -3.8894382594559263 > 709.3500000000005 > 299.1077 > 29 > 0 > 2.99e+02 g/l > N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6S)-6-{[(3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidic acid > 0 > BMDB0006691 > p-Lacto-N-octaose > O-beta-D-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Glucose; O-beta-delta-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose $$$$