Ketcher 05202016502D 1 1.00000 0.00000 0 40 42 0 1 0 999 V2000 14.1647 -10.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2987 -8.7811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7006 -10.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8967 -8.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8345 -8.7811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7005 -8.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8967 -11.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9685 -11.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 -10.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6287 -8.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 -8.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5666 -6.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1647 -7.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1025 -6.7811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7006 -11.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7628 -11.7810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4326 -11.2810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6287 -10.2810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5666 -9.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4326 -10.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2987 -9.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5666 -8.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0307 -9.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4326 -8.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8967 -10.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0307 -8.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7627 -9.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8345 -9.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9685 -10.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1025 -9.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7627 -8.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1025 -8.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9685 -8.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4326 -7.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1646 -8.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9685 -7.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5666 -11.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6288 -11.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5665 -12.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4949 -11.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 6 0 0 23 1 1 6 0 0 2 21 1 0 0 0 2 24 1 0 0 0 19 3 1 1 0 0 28 3 1 6 0 0 4 26 1 0 0 0 4 31 1 0 0 0 5 28 1 0 0 0 5 33 1 0 0 0 22 6 1 6 0 0 25 7 1 1 0 0 29 8 1 1 0 0 30 9 1 1 0 0 31 10 1 1 0 0 32 11 1 6 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 37 2 0 0 0 16 38 2 0 0 0 20 17 1 6 0 0 17 37 1 0 0 0 27 18 1 6 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 34 1 1 0 0 25 27 1 0 0 0 26 35 1 1 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 36 1 1 0 0 37 39 1 0 0 0 38 40 1 0 0 0 M END > CHEBI:147998 > alpha-D-Manp-(1->3)-alpha-D-GlcpNAc-(1->4)-beta-D-GlcpNAc > An amino trisaccharide consisting of α-D-mannopyranose, 2-acetamido-2-deoxy-α-D-glucopyranose and 2-acetamido-2-deoxy-β-D-glucopyranose residues joined in sequence by (1→3) and (1→4) glycosidic bonds. > 3 > WURCS=2.0/3,3,2/[a2122h-1b_1-5_2*NCC/3=O][a2122h-1a_1-5_2*NCC/3=O][a1122h-1a_1-5]/1-2-3/a4-b1_b3-c1; N-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide; alpha-D-manno-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranose > Man(a1-3)GlcNAc(a1-4)b-GlcNAc; alpha-D-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose > C22H38N2O16 > 586.544 > 586.22213 > 0 > O([C@H]1O[C@@H]([C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H]1NC(=O)C)CO)[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O > InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)18(10(5-27)36-20(11)35)39-21-12(24-7(2)29)19(14(31)9(4-26)37-21)40-22-17(34)16(33)13(30)8(3-25)38-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21-,22-/m1/s1 > RDDKDHBHNMFTRT-DXLGJZRFSA-N $$$$