Ketcher 11171511522D 1 1.00000 0.00000 0 76 81 0 1 0 999 V2000 9.7909 -27.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7909 -28.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9248 -26.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9248 -28.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0588 -27.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0588 -28.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6569 -26.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6569 -28.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9248 -29.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1928 -28.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1928 -26.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3267 -27.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2550 -25.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2550 -26.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3889 -24.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3889 -26.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5229 -25.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5229 -26.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1210 -24.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1210 -26.6565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3889 -27.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6569 -24.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7909 -25.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1209 -27.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9869 -28.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2549 -28.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9871 -22.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9871 -23.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1210 -21.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1210 -23.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2550 -22.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2550 -23.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8531 -21.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8531 -23.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3890 -23.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3890 -21.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5230 -22.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4512 -20.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4512 -21.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5851 -19.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5851 -21.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7191 -20.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7191 -21.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3172 -19.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3172 -21.6565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5851 -22.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8531 -19.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9871 -20.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3172 -22.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1832 -23.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4511 -23.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9153 -22.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7814 -19.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7814 -20.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9153 -19.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9153 -21.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0493 -19.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0493 -20.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6474 -19.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6474 -21.1566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1832 -21.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1832 -19.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5134 -20.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5134 -19.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3794 -21.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4153 -23.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4153 -23.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9153 -23.8886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9153 -23.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4153 -24.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4153 -24.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9153 -22.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9153 -23.8886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9153 -25.6206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9153 -25.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4153 -26.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 6 1 0 0 0 1 7 1 1 0 0 2 8 1 6 0 0 4 9 1 1 0 0 6 10 1 1 0 0 5 11 1 1 0 0 12 11 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 7 1 6 0 0 17 22 1 1 0 0 23 22 1 0 0 0 25 24 1 0 0 0 26 24 2 0 0 0 20 24 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 29 31 1 0 0 0 30 32 1 0 0 0 31 32 1 0 0 0 27 33 1 1 0 0 28 34 1 6 0 0 30 19 1 1 0 0 32 35 1 1 0 0 31 36 1 1 0 0 37 36 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 39 41 1 0 0 0 40 42 1 0 0 0 41 43 1 0 0 0 42 43 1 0 0 0 38 44 1 1 0 0 39 45 1 6 0 0 41 46 1 1 0 0 43 33 1 6 0 0 42 47 1 1 0 0 48 47 1 0 0 0 50 49 1 0 0 0 51 49 2 0 0 0 45 49 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 56 58 1 0 0 0 57 58 1 0 0 0 53 59 1 6 0 0 54 60 1 6 0 0 56 52 1 1 0 0 58 61 1 1 0 0 57 62 1 1 0 0 44 62 1 0 0 0 64 63 2 0 0 0 65 63 1 0 0 0 60 63 1 0 0 0 66 67 1 0 0 0 66 68 1 0 0 0 67 69 1 0 0 0 68 70 1 0 0 0 69 71 1 0 0 0 70 71 1 0 0 0 66 52 1 1 0 0 67 72 1 6 0 0 69 73 1 1 0 0 71 74 1 1 0 0 70 75 1 1 0 0 76 75 1 0 0 0 M END > CHEBI:90404 > beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc > A branched amino hexasaccharide comprising a linear pentasaccharide chain of β-D-galactose, N-acetyl-β-D-glucosamine, β-D-galactose, N-acetyl-β-D-glucosamine and N-acetyl-α-D-galactosamine residues linked sequentially (1→4), (1→3), (1→4), (1→6), to the N-acetyl-α-D-galactosamine residue at the reducing end of which is also linked (1→3) a further β-D-galactose residue. > 3 > WURCS=2.0/3,6,5/[a2112h-1a_1-5_2*NCC/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-2-3-2/a3-b1_a6-c1_c4-d1_d3-e1_e4-f1; O-beta-D-galactopyranosyl-(1->3)-O-[O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-(acetylamino)-2-deoxy-alpha-D-galactopyranose; Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-6(Galbeta1-3)GalNAcalpha; Galbeta1-3(Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-6)GalNAcalpha; Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-6(Galb1-3)GalNAca; beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-alpha-D-galactosamine; beta-D-galactosyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-alpha-D-galactosamine > beta-D-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranose > C42H71N3O31 > 1114.016 > 1113.40715 > 0 > [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OC[C@H]5O[C@@H]([C@@H]([C@H]([C@H]5O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)NC(=O)C)O)NC(C)=O)O)O)NC(C)=O)O > InChI=1S/C42H71N3O31/c1-10(51)43-19-26(58)33(16(7-49)71-38(19)66-9-18-25(57)35(21(37(65)67-18)45-12(3)53)75-41-31(63)29(61)23(55)14(5-47)69-41)74-42-32(64)36(24(56)15(6-48)70-42)76-39-20(44-11(2)52)27(59)34(17(8-50)72-39)73-40-30(62)28(60)22(54)13(4-46)68-40/h13-42,46-50,54-65H,4-9H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27-,28+,29+,30-,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+/m1/s1 > CYZKFFTVAYTWGX-BJBHAAEYSA-N > 25568069; 31537530 $$$$