CDK 0406202300 79 84 0 0 0 0 0 0 0 0999 V2000 12.0632 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3312 4.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3312 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6613 3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -4.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3312 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9292 4.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6613 4.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -4.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7953 4.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -4.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7953 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -3.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -4.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3933 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -4.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3933 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -4.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5273 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -3.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7953 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36 1 1 1 0 0 0 47 1 1 1 0 0 0 37 2 1 1 0 0 0 49 2 1 1 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 53 1 0 0 0 0 5 42 1 0 0 0 0 5 55 1 0 0 0 0 6 49 1 0 0 0 0 6 54 1 0 0 0 0 46 7 1 6 0 0 0 7 56 1 0 0 0 0 43 8 1 1 0 0 0 57 8 1 6 0 0 0 44 9 1 1 0 0 0 58 9 1 1 0 0 0 10 57 1 0 0 0 0 10 66 1 0 0 0 0 11 58 1 0 0 0 0 11 67 1 0 0 0 0 38 12 1 6 0 0 0 39 13 1 1 0 0 0 48 14 1 1 0 0 0 50 15 1 1 0 0 0 51 16 1 6 0 0 0 52 17 1 6 0 0 0 18 55 1 0 0 0 0 61 19 1 1 0 0 0 62 20 1 1 0 0 0 63 21 1 6 0 0 0 64 22 1 6 0 0 0 23 65 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 2 0 0 0 0 29 73 2 0 0 0 0 30 74 2 0 0 0 0 31 75 2 0 0 0 0 40 32 1 1 0 0 0 32 72 1 0 0 0 0 41 33 1 6 0 0 0 33 73 1 0 0 0 0 59 34 1 6 0 0 0 34 74 1 0 0 0 0 60 35 1 6 0 0 0 35 75 1 0 0 0 0 36 39 1 0 0 0 0 36 41 1 0 0 0 0 37 38 1 0 0 0 0 37 45 1 0 0 0 0 38 40 1 0 0 0 0 39 42 1 0 0 0 0 40 46 1 0 0 0 0 41 55 1 0 0 0 0 42 56 1 1 0 0 0 43 48 1 0 0 0 0 43 53 1 0 0 0 0 44 50 1 0 0 0 0 44 54 1 0 0 0 0 45 65 1 6 0 0 0 47 51 1 0 0 0 0 48 51 1 0 0 0 0 49 52 1 0 0 0 0 50 52 1 0 0 0 0 53 68 1 1 0 0 0 54 69 1 1 0 0 0 57 59 1 0 0 0 0 58 60 1 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 61 63 1 0 0 0 0 62 64 1 0 0 0 0 63 66 1 0 0 0 0 64 67 1 0 0 0 0 66 70 1 1 0 0 0 67 71 1 1 0 0 0 72 76 1 0 0 0 0 73 77 1 0 0 0 0 74 78 1 0 0 0 0 75 79 1 0 0 0 0 M END > CHEBI:147492 > N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > 2 > WURCS=2.0/4,6,5/[a2112h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5][a2122h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-4-2-4/a3-b1_a6-d1_b4-c1_d4-e1_e4-f1; GlcNAc(b1-4)Gal(b1-4)GlcNAc(b1-6)[GlcNAc(a1-4)Gal(b1-3)]GalNAc; 2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)-[2-acetamido-2-deoxy-alpha-D-gluco-hexopyranosyl-(1->4)-beta-D-galacto-hexopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galacto-hexopyranose > C44H74N4O31 > 1155.073 > 1154.43370 > 0 > O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H]5O[C@@H]([C@H](O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6NC(=O)C)CO)[C@H](O)[C@H]5O)CO > InChI=1S/C44H74N4O31/c1-11(54)45-21-28(61)25(58)15(5-49)71-41(21)76-36-18(8-52)74-43(33(66)31(36)64)78-35-17(7-51)73-40(23(30(35)63)47-13(3)56)69-10-20-27(60)38(24(39(68)70-20)48-14(4)57)79-44-34(67)32(65)37(19(9-53)75-44)77-42-22(46-12(2)55)29(62)26(59)16(6-50)72-42/h15-44,49-53,58-68H,5-10H2,1-4H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)/t15-,16-,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+/m1/s1 > WVKHXQMLRNKEPD-LVSITVDKSA-N $$$$