Ketcher 10101916102D 1 1.00000 0.00000 0 120126 0 1 0 999 V2000 17.1328 -11.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4581 -8.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6649 -9.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5130 -8.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9263 -10.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7744 -8.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9810 -9.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1967 -7.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6100 -9.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2426 -10.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8293 -8.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6455 -7.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4125 -5.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6191 -6.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4672 -5.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8804 -7.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7287 -6.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9354 -7.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1509 -5.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5642 -7.0718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0871 -8.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7835 -5.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0450 -6.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0118 -2.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0118 -3.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1509 -2.1459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1509 -4.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2903 -2.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2903 -3.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8723 -2.1459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8723 -4.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4028 -4.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4296 -2.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4294 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4544 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4544 -1.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5937 -0.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5937 -2.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7330 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7330 -1.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3152 -0.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3152 -2.1459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5937 -3.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8723 -0.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0118 -0.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1757 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0364 -0.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8971 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7579 -0.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6186 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4791 -0.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3398 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0364 0.8354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8971 1.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8971 2.3261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7579 0.8354 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 28.8971 -1.6490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2006 -0.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0613 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0613 -1.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2006 -2.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2004 -3.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3398 -3.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3398 -4.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4790 -5.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4790 -6.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6184 -6.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6183 -7.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3028 -6.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0963 -5.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2481 -6.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9071 -11.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1786 -12.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8523 -12.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7107 -11.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3850 -13.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0690 -13.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8205 -10.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6258 -11.8953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3303 -13.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9826 -13.5048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6149 -14.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6696 -13.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8892 -14.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9125 -14.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5915 -14.5392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8425 -15.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4317 -12.9318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5365 -14.8463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5132 -15.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7095 -16.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2520 -14.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2975 -10.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5589 -10.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0907 -9.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6136 -10.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1456 -8.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4070 -9.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7655 -11.7776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8751 -11.1634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4620 -9.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9390 -7.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -7.5822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0271 -12.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2334 -13.4148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0819 -12.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2430 -3.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2830 -3.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5000 -2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5802 -2.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7975 -1.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8374 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0258 -4.6480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6203 -3.2424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1347 -1.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0547 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3519 -0.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0660 -4.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8084 -5.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3632 -4.2025 0.0000 C 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 1 1 1 0 0 7 10 1 1 0 0 6 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 8 1 6 0 0 17 22 1 1 0 0 23 22 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 27 1 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 28 29 1 0 0 0 24 30 1 1 0 0 25 31 1 6 0 0 27 19 1 1 0 0 29 32 1 1 0 0 28 33 1 1 0 0 34 33 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 36 38 1 0 0 0 37 39 1 0 0 0 38 40 1 0 0 0 39 40 1 0 0 0 35 41 1 1 0 0 36 42 1 6 0 0 38 43 1 1 0 0 40 30 1 6 0 0 39 44 1 1 0 0 45 44 1 0 0 0 41 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 2 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 47 53 1 6 0 0 53 54 1 0 0 0 54 55 2 0 0 0 54 56 1 0 0 0 48 57 1 1 0 0 52 58 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 67 68 1 0 0 0 70 69 2 0 0 0 71 69 1 0 0 0 20 69 1 0 0 0 72 73 1 0 0 0 72 74 1 0 0 0 72 75 1 1 0 0 73 76 1 0 0 0 74 77 1 0 0 0 75 78 1 0 0 0 75 79 2 0 0 0 76 80 1 0 0 0 77 81 1 6 0 0 77 80 1 0 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 76 86 1 1 0 0 82 87 1 6 0 0 83 88 1 1 0 0 80 89 1 1 0 0 89 90 1 0 0 0 90 91 1 0 0 0 90 92 2 0 0 0 93 94 1 0 0 0 93 95 1 0 0 0 94 96 1 0 0 0 95 97 1 0 0 0 96 98 1 0 0 0 97 98 1 0 0 0 94 99 1 6 0 0 96100 1 1 0 0 98101 1 1 0 0 97102 1 1 0 0 103102 1 0 0 0 105104 2 0 0 0 106104 1 0 0 0 99104 1 0 0 0 93 10 1 1 0 0 72 1 1 6 0 0 107108 1 0 0 0 107109 1 0 0 0 108110 1 0 0 0 109111 1 0 0 0 110112 1 0 0 0 111112 1 0 0 0 108113 1 6 0 0 110114 1 1 0 0 112115 1 1 0 0 111116 1 1 0 0 117116 1 0 0 0 119118 2 0 0 0 120118 1 0 0 0 113118 1 0 0 0 107 32 1 1 0 0 M CHG 1 78 -1 M END > CHEBI:145086 > N-acetyl-alpha-neuraminosyl-(2->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d18:1(4E))(1-) > 2 > N-acetyl-alpha-neuraminosyl-(2->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine(1-); N-acetyl-alpha-neuraminosyl-(2->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine(1-); alpha-NeuNAc-(2->3)-[beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-ceramide(d18:1(4E))(1-); a neolactoside IV(4),II(4)-beta-[GalNAc]2,IV(3)-alpha-NeuAc-nLc4Cer(d18:1(4E)) > C72H121N5O41R > 1712.743 > 1711.75370 > -1 > O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)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[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)O)O)O)NC(=O)C)O)O)[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O $$$$