Ketcher 09051916072D 1 1.00000 0.00000 0 107113 0 1 0 999 V2000 5.4011 -10.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9011 -11.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 -9.3843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9010 -11.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9010 -9.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 -10.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4010 -10.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4010 -11.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 -11.9824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 -10.2504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 -8.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 -8.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 -12.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4010 -13.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9011 -12.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4011 -8.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9011 -9.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9011 -7.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9011 -9.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9011 -7.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4011 -8.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4012 -8.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4011 -10.2504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4011 -8.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4012 -6.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4011 -6.7863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2967 -11.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1057 -11.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3830 -11.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0011 -12.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2787 -12.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0876 -13.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0193 -11.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8102 -13.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9831 -14.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3652 -13.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9994 -7.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9994 -8.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1332 -6.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1332 -8.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2673 -7.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2673 -8.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8653 -6.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8653 -8.5183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1332 -9.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4012 -6.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5351 -7.0183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7315 -4.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7315 -5.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8653 -3.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8653 -5.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9994 -4.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9994 -5.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5974 -3.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5974 -5.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1333 -5.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1333 -3.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2673 -4.0183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1956 -2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1956 -3.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3295 -1.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3295 -3.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4635 -2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4635 -3.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0617 -1.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0617 -3.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3295 -4.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5974 -1.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7315 -2.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9276 -2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7937 -1.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6597 -2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5258 -1.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3918 -2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2578 -1.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1238 -2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7937 -0.5182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6597 -0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6597 0.9818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5258 -0.5182 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 20.6597 -3.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9899 -1.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8560 -2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8560 -3.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9899 -3.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9898 -4.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1238 -5.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1238 -6.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2577 -6.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2577 -7.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3917 -8.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3916 -9.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7314 -8.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7315 -7.0183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5974 -8.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2303 -9.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1213 -9.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6332 -10.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6332 -10.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1332 -11.2504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1332 -11.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6333 -12.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6333 -12.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1332 -9.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1332 -11.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1333 -12.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1333 -12.9823 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 16 22 1 1 0 0 17 23 1 6 0 0 19 7 1 1 0 0 21 24 1 1 0 0 20 25 1 1 0 0 26 25 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 23 1 1 0 0 28 33 1 1 0 0 30 34 1 6 0 0 32 35 1 6 0 0 31 36 1 6 0 0 37 38 1 0 0 0 37 39 1 0 0 0 38 40 1 0 0 0 39 41 1 0 0 0 40 42 1 0 0 0 41 42 1 0 0 0 37 43 1 1 0 0 38 44 1 6 0 0 40 45 1 1 0 0 42 22 1 6 0 0 41 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 43 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 73 74 2 0 0 0 74 75 1 0 0 0 75 76 1 0 0 0 71 77 1 6 0 0 77 78 1 0 0 0 78 79 2 0 0 0 78 80 1 0 0 0 72 81 1 1 0 0 76 82 1 0 0 0 82 83 1 0 0 0 83 84 1 0 0 0 84 85 1 0 0 0 85 86 1 0 0 0 86 87 1 0 0 0 87 88 1 0 0 0 88 89 1 0 0 0 89 90 1 0 0 0 90 91 1 0 0 0 91 92 1 0 0 0 94 93 2 0 0 0 95 93 1 0 0 0 44 93 1 0 0 0 96 97 1 0 0 0 92 96 1 0 0 0 98 99 1 0 0 0 98100 1 0 0 0 99101 1 0 0 0 100102 1 0 0 0 101103 1 0 0 0 102103 1 0 0 0 99104 1 1 0 0 101105 1 6 0 0 103106 1 6 0 0 102107 1 6 0 0 98 45 1 1 0 0 M END > CHEBI:144770 > N-acetyl-alpha-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d20:1(4E)) > 2 > N-acetyl-alpha-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-icosasphingosine; N-acetyl-alpha-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-eicosasphing-4-enine; blood group type II chain A(a) Le(y)-(d20:1(4E)); alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:1(4E)); a neolactoside IV(3)-alpha-GalNAc,IV(2),III(3)-alpha-Fuc2-nLc4Cer(d20:1(4E)) > C67H116N3O36R > 1539.639 > 1538.73385 > 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]([C@@H](O[C@@H]3CO)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](/C=C/CCCCCCCCCCCCCCC)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)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O $$$$