Ketcher 11221811212D 1 1.00000 0.00000 0 81 86 0 1 0 999 V2000 6.6643 -11.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 -12.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7983 -10.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7983 -12.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 -11.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 -12.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5303 -10.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5303 -12.9434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7982 -13.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 -12.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 -10.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 -11.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5303 -13.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3963 -14.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 -14.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3965 -8.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3965 -9.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5304 -7.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5304 -9.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 -8.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 -9.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2624 -9.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7984 -9.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7984 -7.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9323 -8.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7625 -10.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7625 -10.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2624 -11.6756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2625 -11.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7627 -12.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7626 -12.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2625 -9.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2625 -11.6755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2626 -13.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2627 -13.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2624 -7.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5305 -6.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1286 -5.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1286 -6.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2624 -4.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2624 -6.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3966 -5.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3966 -6.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9946 -4.9432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9946 -6.9435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5305 -4.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6645 -5.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8608 -2.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8608 -3.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9946 -1.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9946 -3.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1286 -2.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1286 -3.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7267 -1.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7267 -3.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2627 -3.9432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2627 -1.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3966 -2.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3248 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3248 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4589 0.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4589 -1.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5928 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5928 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1909 0.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1909 -1.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4589 -2.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7267 0.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8608 -0.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0569 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9229 0.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7890 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6551 0.0566 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 17.9229 1.0566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9229 2.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0569 2.5566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7890 2.5568 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 18.7890 -1.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8607 -6.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8608 -5.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7267 -6.9435 0.0000 C 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 6 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 14 13 2 0 0 0 15 13 1 0 0 0 8 13 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 17 22 1 6 0 0 19 7 1 1 0 0 21 23 1 1 0 0 20 24 1 1 0 0 25 24 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 29 31 1 0 0 0 30 31 1 0 0 0 26 22 1 1 0 0 27 32 1 1 0 0 29 33 1 6 0 0 31 34 1 6 0 0 30 35 1 6 0 0 16 36 1 1 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 36 1 1 0 0 43 37 1 6 0 0 42 46 1 1 0 0 47 46 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 49 51 1 0 0 0 50 52 1 0 0 0 51 53 1 0 0 0 52 53 1 0 0 0 48 54 1 1 0 0 49 55 1 6 0 0 51 44 1 1 0 0 53 56 1 1 0 0 52 57 1 1 0 0 58 57 1 0 0 0 59 60 1 0 0 0 59 61 1 0 0 0 60 62 1 0 0 0 61 63 1 0 0 0 62 64 1 0 0 0 63 64 1 0 0 0 59 65 1 1 0 0 60 66 1 6 0 0 62 67 1 1 0 0 64 54 1 6 0 0 63 68 1 1 0 0 69 68 1 0 0 0 65 70 1 0 0 0 70 71 1 0 0 0 71 72 1 0 0 0 72 73 1 0 0 0 71 74 1 6 0 0 74 75 1 0 0 0 75 76 2 0 0 0 75 77 1 0 0 0 72 78 1 1 0 0 80 79 2 0 0 0 81 79 1 0 0 0 45 79 1 0 0 0 M RGP 2 73 1 77 2 M END > CHEBI:142628 > N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide > 2 > lacto Type IA; IV(3)GalNAc,IV(2)Fuc-Lc4Cer; alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer > C44H73N3O32R2 > 1156.053 > 1155.41772 > 0 > [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)OC[C@@H]([C@@H](*)O)NC(=O)*)O)O)O)NC(=O)C)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O $$$$