Ketcher 07102017592D 1 1.00000 0.00000 0 69 73 0 1 0 999 V2000 9.2363 -100.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6803 -100.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6803 -101.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8191 -99.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8192 -101.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9584 -100.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9584 -101.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5411 -99.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5411 -101.8617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8192 -102.8558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0972 -101.8617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0972 -99.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1239 -98.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1239 -99.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2629 -97.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2629 -99.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4020 -98.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4020 -99.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9848 -97.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9848 -99.8734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2629 -100.8674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5411 -97.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5411 -96.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 -94.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2365 -94.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3756 -94.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2365 -93.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5146 -94.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3756 -92.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5147 -93.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0975 -94.9027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3756 -95.8967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6538 -92.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3757 -91.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5148 -91.4232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6802 -96.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8193 -96.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6802 -95.3998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9583 -96.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8193 -94.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9584 -95.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8192 -97.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0974 -96.8909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8194 -93.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9584 -93.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6269 -103.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7988 -103.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6269 -104.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4549 -104.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9377 -103.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7988 -105.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2828 -103.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9377 -104.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7988 -106.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0766 -105.0749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0766 -106.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1824 -106.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9377 -106.5652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4852 -105.0087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9275 -102.5184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0740 -103.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2192 -103.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3074 -103.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4241 -103.6231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0740 -102.0529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2021 -104.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9848 -100.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8457 -101.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1238 -101.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 2 8 1 1 0 0 3 9 1 6 0 0 5 10 1 1 0 0 7 11 1 1 0 0 6 12 1 1 0 0 1 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 13 19 1 1 0 0 14 20 1 6 0 0 16 21 1 1 0 0 18 8 1 6 0 0 17 22 1 1 0 0 22 23 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 29 30 1 0 0 0 25 31 1 1 0 0 26 32 1 6 0 0 28 24 1 1 0 0 30 33 1 1 0 0 29 34 1 1 0 0 35 34 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 37 39 1 0 0 0 38 40 1 0 0 0 39 41 1 0 0 0 40 41 1 0 0 0 36 23 1 1 0 0 37 42 1 6 0 0 39 43 1 1 0 0 41 31 1 6 0 0 40 44 1 1 0 0 45 44 1 0 0 0 46 47 1 0 0 0 46 10 1 6 0 0 46 48 1 0 0 0 46 49 1 1 0 0 47 50 1 0 0 0 48 51 1 0 0 0 49 52 1 0 0 0 50 53 1 0 0 0 51 54 1 6 0 0 51 53 1 0 0 0 53 55 1 1 0 0 55 56 1 0 0 0 56 57 1 0 0 0 56 58 2 0 0 0 49 59 2 0 0 0 50 60 1 1 0 0 61 62 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 61 65 1 1 0 0 62 66 1 6 0 0 61 50 1 0 0 0 67 68 1 0 0 0 67 69 2 0 0 0 20 67 1 0 0 0 M END > CHEBI:156097 > alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc > A branched amino pentasaccharide comprising the linear sequence α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-GlcNAc, to the terminal GlcNAc residue is attached at the 6-position a β-D-Gal-(1→4)-β-D-Glc disaccharide side-branch. > 3 > Neu5Acalpha2-3Galbeta1-4(GalbetaGlc1-4beta1-6)GlcNAcbeta; N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosamine; Group B Streptococcus Type III Pentasaccharide (Branched frameshift); alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc; 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucose > 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose > C37H62N2O29 > 998.888 > 998.34382 > 0 > OC[C@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O[C@]2(O[C@@]([C@@H]([C@H](C2)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)NC(C)=O)O > InChI=1S/C37H62N2O29/c1-9(44)38-17-11(46)3-37(36(58)59,67-30(17)19(48)12(47)4-40)68-31-21(50)14(6-42)63-35(27(31)56)66-29-16(61-32(57)18(22(29)51)39-10(2)45)8-60-33-26(55)24(53)28(15(7-43)64-33)65-34-25(54)23(52)20(49)13(5-41)62-34/h11-35,40-43,46-57H,3-8H2,1-2H3,(H,38,44)(H,39,45)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22+,23-,24+,25+,26+,27+,28+,29+,30+,31-,32+,33+,34-,35-,37-/m0/s1 > RBOSUCYXSDXWBL-HCQXARLWSA-N > 32058627 $$$$