CDK 0602202300 100107 0 0 0 0 0 0 0 0999 V2000 13.7953 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 4.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 4.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -6.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -5.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 6.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 6.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -7.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -8.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 4.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -7.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 4.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 4.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 7.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 7.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -5.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0632 -1.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9292 1.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9292 2.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9292 -1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9292 -0.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1972 -1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6613 1.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7953 3.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 -0.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 -4.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6613 4.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 -3.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 -4.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6613 5.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5273 4.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -4.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5273 6.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4651 -3.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9292 -6.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3933 5.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -7.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5273 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -7.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 -7.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 1.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 3.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 1.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 2.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0632 4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 3.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3312 -7.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 2.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9914 3.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9914 4.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 1.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 1.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1254 4.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6613 7.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1972 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -0.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7953 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 5.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 8.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45 1 1 1 0 0 0 50 1 1 1 0 0 0 2 52 1 0 0 0 0 2 53 1 0 0 0 0 3 50 1 0 0 0 0 3 54 1 0 0 0 0 46 4 1 1 0 0 0 57 4 1 6 0 0 0 53 5 1 6 0 0 0 56 5 1 1 0 0 0 6 57 1 0 0 0 0 6 63 1 0 0 0 0 55 7 1 1 0 0 0 66 7 1 1 0 0 0 8 60 1 0 0 0 0 8 68 1 0 0 0 0 47 9 1 6 0 0 0 49 10 1 1 0 0 0 51 11 1 6 0 0 0 12 64 1 0 0 0 0 73 12 1 1 0 0 0 13 66 1 0 0 0 0 13 72 1 0 0 0 0 58 14 1 1 0 0 0 59 15 1 6 0 0 0 61 16 1 6 0 0 0 17 73 1 0 0 0 0 17 77 1 0 0 0 0 18 70 1 0 0 0 0 80 18 1 6 0 0 0 19 65 1 0 0 0 0 20 68 1 0 0 0 0 69 21 1 1 0 0 0 71 22 1 6 0 0 0 23 80 1 0 0 0 0 23 88 1 0 0 0 0 24 74 1 0 0 0 0 25 82 1 0 0 0 0 86 25 1 6 0 0 0 75 26 1 6 0 0 0 76 27 1 6 0 0 0 78 28 1 1 0 0 0 29 86 1 0 0 0 0 29 93 1 0 0 0 0 30 81 1 0 0 0 0 31 79 2 0 0 0 0 83 32 1 6 0 0 0 84 33 1 1 0 0 0 85 34 1 1 0 0 0 90 35 1 6 0 0 0 92 36 1 1 0 0 0 37 89 2 0 0 0 0 38 94 2 0 0 0 0 39 97 1 0 0 0 0 40 99 2 0 0 0 0 48 41 1 1 0 0 0 41 79 1 0 0 0 0 62 42 1 1 0 0 0 42 89 1 0 0 0 0 67 43 1 6 0 0 0 43 94 1 0 0 0 0 87 44 1 1 0 0 0 44 99 1 0 0 0 0 45 47 1 0 0 0 0 45 52 1 0 0 0 0 46 49 1 0 0 0 0 46 51 1 0 0 0 0 47 48 1 0 0 0 0 48 53 1 0 0 0 0 49 50 1 0 0 0 0 51 54 1 0 0 0 0 52 65 1 6 0 0 0 54 64 1 1 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 56 59 1 0 0 0 0 56 60 1 0 0 0 0 58 61 1 0 0 0 0 59 62 1 0 0 0 0 60 70 1 6 0 0 0 61 63 1 0 0 0 0 62 68 1 0 0 0 0 63 74 1 1 0 0 0 66 67 1 0 0 0 0 67 69 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 81 1 1 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 78 1 0 0 0 0 77 78 1 0 0 0 0 77 82 1 6 0 0 0 79 91 1 0 0 0 0 80 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 88 1 0 0 0 0 86 87 1 0 0 0 0 87 90 1 0 0 0 0 88 95 1 1 0 0 0 89 96 1 0 0 0 0 90 92 1 0 0 0 0 92 93 1 0 0 0 0 93 97 1 6 0 0 0 94 98 1 0 0 0 0 99100 1 0 0 0 0 M END > CHEBI:152671 > N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-Acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide > 2 > WURCS=2.0/5,8,7/[a2122h-1x_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5]/1-2-3-4-2-4-2-5/a4-b1_a6-h1_b4-c1_c3-d1_c6-f1_d2-e1_f6-g1; GlcNAc(b1-2)Man(a1-3)[GlcNAc(b1-6)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc; 2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->2)-alpha-D-manno-hexopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)-alpha-D-manno-hexopyranosyl-(1->6)]-beta-D-manno-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-gluco-hexopyranose > C56H94N4O40 > 1463.356 > 1462.54443 > 0 > O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)O)[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6NC(=O)C)CO)CO)[C@@H]4O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)CO[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8NC(=O)C)CO > InChI=1S/C56H94N4O40/c1-13-29(69)39(79)42(82)53(89-13)88-12-24-46(37(77)25(49(85)90-24)57-14(2)65)97-52-28(60-17(5)68)38(78)45(21(9-64)94-52)98-55-44(84)47(99-56-48(41(81)32(72)20(8-63)93-56)100-51-27(59-16(4)67)36(76)31(71)19(7-62)92-51)34(74)23(96-55)11-87-54-43(83)40(80)33(73)22(95-54)10-86-50-26(58-15(3)66)35(75)30(70)18(6-61)91-50/h13,18-56,61-64,69-85H,6-12H2,1-5H3,(H,57,65)(H,58,66)(H,59,67)(H,60,68)/t13-,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-,55-,56+/m0/s1 > SFEQNKDEQQTKAS-NOQPJGEWSA-N $$$$