Ketcher 08092311242D 1 1.00000 0.00000 0 69 73 0 1 0 999 V2000 17.1695 -16.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4374 -19.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9015 -13.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1695 -13.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4374 -16.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1695 -18.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4374 -15.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7054 -18.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5714 -14.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8394 -17.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7677 -14.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9015 -15.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1695 -15.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0355 -15.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4374 -18.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3034 -18.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3034 -15.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0355 -14.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3034 -17.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5714 -18.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3034 -14.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5714 -17.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4374 -13.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7054 -16.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7676 -15.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6336 -15.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0714 -20.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0714 -23.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4374 -21.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4373 -19.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2055 -23.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3394 -22.0255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9374 -20.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2054 -21.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2054 -20.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9374 -21.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0714 -22.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9374 -20.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3394 -23.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4733 -23.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2054 -19.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3394 -19.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4734 -21.5254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7413 -20.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3394 -20.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4734 -20.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6074 -20.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9015 -10.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6335 -10.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6335 -12.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1694 -12.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3034 -11.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9015 -12.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7675 -12.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0354 -12.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7675 -11.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0354 -11.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1694 -10.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3656 -8.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3656 -11.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0976 -10.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0976 -8.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7674 -9.1595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4995 -10.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3656 -10.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4995 -9.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2316 -10.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2316 -9.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6335 -8.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 1 0 0 19 1 1 1 0 0 15 2 1 1 0 0 18 3 1 1 0 0 4 18 1 0 0 0 4 21 1 0 0 0 5 19 1 0 0 0 5 22 1 0 0 0 16 6 1 6 0 0 17 7 1 6 0 0 20 8 1 1 0 0 9 23 1 0 0 0 10 24 1 0 0 0 11 25 2 0 0 0 14 12 1 6 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 19 1 0 0 0 17 21 1 0 0 0 20 22 1 0 0 0 21 23 1 1 0 0 22 24 1 1 0 0 25 26 1 0 0 0 33 2 1 6 0 0 27 33 1 0 0 0 35 27 1 0 0 0 37 28 1 6 0 0 29 38 1 0 0 0 30 38 2 0 0 0 31 39 2 0 0 0 34 32 1 1 0 0 32 39 1 0 0 0 33 36 1 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 37 1 0 0 0 36 37 1 0 0 0 39 40 1 0 0 0 35 41 1 1 0 0 45 42 1 1 0 0 46 43 1 6 0 0 44 47 1 0 0 0 35 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 53 3 1 1 0 0 48 56 1 0 0 0 48 57 1 0 0 0 56 49 1 1 0 0 54 50 1 6 0 0 55 51 1 1 0 0 52 58 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 54 56 1 0 0 0 55 57 1 0 0 0 57 58 1 1 0 0 64 49 1 6 0 0 59 66 1 0 0 0 59 68 1 0 0 0 65 60 1 1 0 0 67 61 1 6 0 0 62 68 1 0 0 0 63 69 1 0 0 0 64 65 1 0 0 0 64 66 1 0 0 0 65 67 1 0 0 0 66 69 1 1 0 0 67 68 1 0 0 0 M END > CHEBI:148316 > 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose > A linear amino pentasaccharide consisting of N-acetyl-α-neuraminic acid, β-D-galactose, N-acetyl-β-D-glucosamine, β-D-galactose and D-glucose units connected via sequential (2→3), (1→3), (1→3) and (1→4) linkages. It is found in human milk. > 3 > WURCS=2.0/4,5,4/[a2122h-1x_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-2-4/a4-b1_b3-c1_c3-d1_d3-e2; sialyllacto-N-tetraose a; NeuAc(alpha2->3)Gal(beta1->3)GlcNAc(beta1->3)Gal(beta1->4)Glc; NeuAc(a2-3)Gal(b1-3)GlcNAc(b1-3)Gal(b1-4)Glc; LSTa; LST a; alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp; 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->4)-D-gluco-hexopyranose > 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose > C37H62N2O29 > 998.888 > 998.34382 > 0 > [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO > InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-29(17)19(49)12(48)4-40)68-31-22(52)15(7-43)63-35(26(31)56)65-28-18(39-10(2)46)33(61-13(5-41)20(28)50)66-30-21(51)14(6-42)62-34(25(30)55)64-27-16(8-44)60-32(57)24(54)23(27)53/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(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 > IOAPDMZSLCJVCR-OYHBKBROSA-N > G01671 > IND606543343 > 15158661; 26613816; 36768504; 9271064 $$$$