CDK 0406202300 85 90 0 0 0 0 0 0 0 0999 V2000 12.9292 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0632 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7953 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7953 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1972 -5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0632 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9292 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0632 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0632 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3312 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0632 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1972 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9292 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 5.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 6.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1972 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38 1 1 6 0 0 0 44 1 1 1 0 0 0 39 2 1 6 0 0 0 51 2 1 1 0 0 0 3 44 1 0 0 0 0 3 48 1 0 0 0 0 45 4 1 6 0 0 0 46 4 1 1 0 0 0 5 45 1 0 0 0 0 5 47 1 0 0 0 0 6 51 1 0 0 0 0 6 56 1 0 0 0 0 7 55 1 0 0 0 0 7 57 1 0 0 0 0 52 8 1 6 0 0 0 59 8 1 6 0 0 0 57 9 1 6 0 0 0 58 9 1 1 0 0 0 41 10 1 1 0 0 0 43 11 1 1 0 0 0 50 12 1 6 0 0 0 53 13 1 1 0 0 0 14 59 1 0 0 0 0 14 70 1 0 0 0 0 15 64 1 0 0 0 0 15 71 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 63 18 1 6 0 0 0 19 65 1 0 0 0 0 66 20 1 6 0 0 0 21 68 1 0 0 0 0 69 22 1 1 0 0 0 71 23 1 1 0 0 0 24 72 1 0 0 0 0 25 73 2 0 0 0 0 26 74 2 0 0 0 0 27 75 1 0 0 0 0 28 76 2 0 0 0 0 29 77 2 0 0 0 0 30 80 2 0 0 0 0 31 83 2 0 0 0 0 40 32 1 6 0 0 0 32 73 1 0 0 0 0 42 33 1 6 0 0 0 33 74 1 0 0 0 0 49 34 1 6 0 0 0 34 76 1 0 0 0 0 54 35 1 1 0 0 0 35 77 1 0 0 0 0 62 36 1 1 0 0 0 36 80 1 0 0 0 0 67 37 1 1 0 0 0 37 83 1 0 0 0 0 38 41 1 0 0 0 0 38 47 1 0 0 0 0 39 43 1 0 0 0 0 39 48 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 0 0 0 0 41 42 1 0 0 0 0 42 45 1 0 0 0 0 46 50 1 0 0 0 0 46 55 1 0 0 0 0 47 60 1 1 0 0 0 48 61 1 1 0 0 0 49 51 1 0 0 0 0 49 53 1 0 0 0 0 50 54 1 0 0 0 0 52 53 1 0 0 0 0 52 56 1 0 0 0 0 54 57 1 0 0 0 0 55 65 1 6 0 0 0 56 68 1 1 0 0 0 58 63 1 0 0 0 0 58 64 1 0 0 0 0 59 62 1 0 0 0 0 62 66 1 0 0 0 0 63 67 1 0 0 0 0 64 72 1 6 0 0 0 66 69 1 0 0 0 0 67 71 1 0 0 0 0 69 70 1 0 0 0 0 70 75 1 6 0 0 0 73 78 1 0 0 0 0 74 79 1 0 0 0 0 76 81 1 0 0 0 0 77 82 1 0 0 0 0 80 84 1 0 0 0 0 83 85 1 0 0 0 0 M END > CHEBI:147808 > N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-Acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > 2 > WURCS=2.0/2,6,5/[a2122h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O]/1-2-1-2-2-2/a4-b1_b4-c1_c4-d1_d4-e1_e4-f1; GlcNAc(b1-4)GlcNAc(b1-4)GlcNAc(b1-4)GlcNAc(a1-4)GlcNAc(b1-4)a-GlcNAc; 2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-gluco-hexopyranose > C48H80N6O31 > 1237.179 > 1236.48680 > 0 > O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3CO)O)O[C@@H]1CO)[C@@H]4O[C@@H]([C@@H](O[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]5NC(=O)C)CO)[C@H](O)[C@H]4NC(=O)C)CO > InChI=1S/C48H80N6O31/c1-13(61)49-25-33(69)38(20(8-56)75-43(25)74)81-45-27(51-15(3)63)35(71)40(22(10-58)77-45)83-47-29(53-17(5)65)37(73)42(24(12-60)79-47)85-48-30(54-18(6)66)36(72)41(23(11-59)80-48)84-46-28(52-16(4)64)34(70)39(21(9-57)78-46)82-44-26(50-14(2)62)32(68)31(67)19(7-55)76-44/h19-48,55-60,67-74H,7-12H2,1-6H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,65)(H,54,66)/t19-,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+/m1/s1 > GVTXKCFKWGVHBK-QUFRYFHHSA-N $$$$