Ketcher 02242015412D 1 1.00000 0.00000 0 67 70 0 1 0 999 V2000 15.5370 -15.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5370 -16.8755 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.6710 -17.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0370 -17.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5370 -16.8755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5370 -13.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6710 -11.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8050 -13.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5361 -9.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0722 -15.8770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3403 -15.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2690 -12.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8050 -16.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6719 -7.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9389 -12.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3532 -18.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6169 -17.8919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2688 -8.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2701 -6.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5389 -5.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2070 -14.3756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7444 -16.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0730 -12.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9392 -8.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8041 -9.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2690 -10.8757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0809 -17.8769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5370 -12.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4030 -12.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4030 -11.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6710 -12.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5370 -10.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9389 -15.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6710 -14.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6710 -15.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8050 -15.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9389 -14.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2083 -16.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2128 -17.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5368 -8.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3488 -17.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8050 -12.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4808 -17.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4031 -8.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4764 -16.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6711 -8.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4038 -7.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5382 -6.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0730 -13.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6082 -15.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8048 -8.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0809 -18.8769 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.2150 -19.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5809 -19.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0809 -18.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9389 -11.3757 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.8050 -10.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4390 -10.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9390 -11.3758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1349 -11.3757 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.0009 -10.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6349 -12.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6350 -12.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1361 -7.3761 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.0020 -6.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6360 -8.2421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6361 -8.2421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 2 1 1 0 0 0 2 4 2 0 0 0 2 5 2 0 0 0 28 6 1 6 0 0 34 6 1 1 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 34 1 0 0 0 8 37 1 0 0 0 32 9 1 6 0 0 40 9 1 6 0 0 33 10 1 6 0 0 38 10 1 6 0 0 11 38 1 0 0 0 11 45 1 0 0 0 29 12 1 1 0 0 35 1 1 6 0 0 36 13 1 1 0 0 14 46 1 0 0 0 14 48 1 0 0 0 15 42 1 0 0 0 41 16 1 1 0 0 43 17 1 6 0 0 44 18 1 1 0 0 47 19 1 6 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 49 2 0 0 0 24 51 1 0 0 0 25 51 2 0 0 0 30 26 1 6 0 0 39 27 1 6 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 30 32 1 0 0 0 31 42 1 1 0 0 33 36 1 0 0 0 33 37 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 37 49 1 6 0 0 38 39 1 0 0 0 39 41 1 0 0 0 40 44 1 0 0 0 40 46 1 0 0 0 41 43 1 0 0 0 43 45 1 0 0 0 44 47 1 0 0 0 45 50 1 1 0 0 46 51 1 6 0 0 47 48 1 0 0 0 52 53 1 0 0 0 52 27 1 0 0 0 52 54 2 0 0 0 52 55 2 0 0 0 56 57 1 0 0 0 56 15 1 0 0 0 56 58 2 0 0 0 56 59 2 0 0 0 60 61 1 0 0 0 60 26 1 0 0 0 60 62 2 0 0 0 60 63 2 0 0 0 64 65 1 0 0 0 64 19 1 0 0 0 64 66 2 0 0 0 64 67 2 0 0 0 M END > CHEBI:146061 > alpha-D-GlcpNS-(1->4)-alpha-L-IdopA2S-(1->4)-alpha-D-GlcpNS6S-(1->4)-L-IdopA 2S > An oligosaccharide sulfate consisting of 2-(sulfoamino)-α-D-glucopyranosyl, 2-O-sulfo-α-L-idopyranuronosyl, 6-O-sulfo-2-sulfoamino-α-D-glucopyranosyl and 2-O-sulfo-L-idopyranuronic acid residues joined in sequence by (1→4) glycosidic bonds. > 3 > WURCS=2.0/4,4,3/[a2121A-1x_1-5_2*OSO/3=O/3=O][a2122h-1a_1-5_2*NSO/3=O/3=O_6*OSO/3=O/3=O][a2121A-1a_1-5_2*OSO/3=O/3=O][a2122h-1a_1-5_2*NSO/3=O/3=O]/1-2-3-4/a4-b1_b4-c1_c4-d1; 2-deoxy-2-sulfoamino-alpha-D-gluco-hexopyranosyl-(1->4)-2-O-sulfo-alpha-L-ido-hexopyranosyluronic acid-(1->4)-2-deoxy-6-O-sulfo-2-sulfoamino-alpha-D-gluco-hexopyranosyl-(1->4)-2-O-sulfo-L-ido-hexopyranuronic acid; (2R,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid > GlcNS(a1-4)IdoA2S(a1-4)GlcNS6S(a1-4)IdoA2S; 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-L-idopyranuronic acid > C24H40N2O36S5 > 1092.860 > 1091.99643 > 0 > O(S(O)(=O)=O)[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NS(O)(=O)=O)[C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@H](O)[C@@H](OS(O)(=O)=O)C(O[C@H]3C(O)=O)O)O[C@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NS(O)(=O)=O)CO)[C@@H]1O)C(O)=O > InChI=1S/C24H40N2O36S5/c27-1-3-7(28)8(29)5(25-63(38,39)40)22(54-3)59-14-11(32)16(62-67(50,51)52)24(60-18(14)20(35)36)57-12-4(2-53-65(44,45)46)55-23(6(9(12)30)26-64(41,42)43)58-13-10(31)15(61-66(47,48)49)21(37)56-17(13)19(33)34/h3-18,21-32,37H,1-2H2,(H,33,34)(H,35,36)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/t3-,4-,5-,6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17-,18-,21?,22-,23-,24-/m1/s1 > XHOIYCSPUZKTHX-BPTSZNORSA-N $$$$