Ketcher 08301813082D 1 1.00000 0.00000 0 130136 0 1 0 999 V2000 13.4751 -11.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7195 -9.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4751 -12.1050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3034 -10.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6139 -11.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7195 -8.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3366 -12.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1646 -11.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9244 -7.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5807 -7.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1646 -12.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3366 -13.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9929 -10.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9244 -7.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0631 -8.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5807 -7.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4090 -8.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9929 -12.5356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5084 -13.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1979 -13.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7195 -6.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0631 -6.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2017 -8.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4090 -6.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8541 -12.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6801 -13.5294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5084 -14.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2017 -9.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3405 -8.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2372 -6.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8541 -11.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6824 -12.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6801 -15.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3405 -10.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0631 -10.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -8.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2372 -5.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0985 -6.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -9.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3405 -11.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0631 -11.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6178 -8.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0985 -4.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4090 -4.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9267 -6.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0652 -7.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6178 -10.4817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9244 -11.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2017 -11.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9267 -5.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7880 -6.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7880 -4.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6492 -5.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4442 -4.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3057 -5.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4442 -3.6244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1670 -4.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3387 -6.0758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3993 -2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0282 -5.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5674 -2.1617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2599 -2.1448 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 21.8896 -4.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7509 -5.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6121 -4.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4735 -5.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5146 -5.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6665 -6.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6918 -7.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8730 -8.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8981 -9.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0502 -9.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0755 -10.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2566 -11.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2976 -12.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9183 -10.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3489 -12.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1979 -13.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5477 -5.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2017 -7.0696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7897 -9.0573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -11.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6178 -11.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 -11.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 -12.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6178 -13.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -12.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8953 -11.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9283 -13.4632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6178 -14.3425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3405 -13.4301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0338 -11.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1843 -15.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3398 -16.1147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0450 -16.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9879 -15.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3396 -17.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0612 -17.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9716 -14.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8772 -15.6289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2002 -17.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8932 -17.5889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4762 -17.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5907 -17.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7124 -17.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -17.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3361 -18.0817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5423 -18.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 -16.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1998 -18.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0892 -19.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0723 -20.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9502 -18.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1583 -12.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0189 -12.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -13.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -14.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 -13.4963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 -15.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 -15.3298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 -13.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 -14.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 -16.4447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7021 -15.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 -13.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 -15.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 -14.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5360 -15.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6548 -14.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1868 -20.5882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 1 0 0 6 2 1 1 0 0 3 7 1 0 0 0 4 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 8 13 1 6 0 0 9 14 1 0 0 0 9 15 1 1 0 0 10 16 1 0 0 0 10 17 1 6 0 0 11 18 1 1 0 0 12 19 1 0 0 0 12 20 1 6 0 0 14 21 1 0 0 0 14 22 1 1 0 0 23 15 1 1 0 0 16 24 1 1 0 0 18 25 1 0 0 0 19 26 1 1 0 0 19 27 1 0 0 0 23 28 1 0 0 0 23 29 1 0 0 0 30 24 1 6 0 0 25 31 2 0 0 0 25 32 1 0 0 0 27 33 1 0 0 0 28 34 1 0 0 0 28 35 1 6 0 0 29 36 1 0 0 0 30 37 1 0 0 0 30 38 1 0 0 0 34 39 1 0 0 0 34 40 1 1 0 0 35 41 1 0 0 0 36 42 1 1 0 0 37 43 1 0 0 0 37 44 1 1 0 0 38 45 1 0 0 0 38 46 1 1 0 0 39 47 1 1 0 0 41 48 1 0 0 0 41 49 2 0 0 0 43 50 1 0 0 0 45 51 1 6 0 0 50 52 1 1 0 0 8 11 1 0 0 0 16 21 1 0 0 0 36 39 1 0 0 0 45 50 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 54 56 1 6 0 0 55 57 1 0 0 0 55 58 1 1 0 0 56 59 1 0 0 0 57 60 1 0 0 0 59 61 2 0 0 0 59 62 1 0 0 0 60 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 68 69 1 0 0 0 69 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 1 0 0 0 74 75 1 0 0 0 5 76 1 0 0 0 5 77 2 0 0 0 7 78 1 1 0 0 44 79 1 0 0 0 22 80 1 0 0 0 42 81 1 0 0 0 82 40 1 1 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 82 87 1 0 0 0 84 88 1 1 0 0 85 89 1 1 0 0 86 90 1 1 0 0 87 91 1 6 0 0 88 92 1 0 0 0 93 94 1 0 0 0 93 90 1 6 0 0 93 95 1 0 0 0 93 96 1 1 0 0 94 97 1 0 0 0 95 98 1 0 0 0 96 99 1 0 0 0 96100 2 0 0 0 97101 1 0 0 0 98102 1 6 0 0 98101 1 0 0 0 97103 1 0 0 0 103104 1 0 0 0 104105 1 0 0 0 105106 1 0 0 0 97107 1 1 0 0 103108 1 6 0 0 104109 1 1 0 0 101110 1 1 0 0 110111 1 0 0 0 111112 1 0 0 0 111113 2 0 0 0 114115 1 0 0 0 75114 1 0 0 0 116117 1 0 0 0 116118 1 0 0 0 117119 1 0 0 0 117120 1 6 0 0 118121 1 0 0 0 119122 1 0 0 0 119123 1 1 0 0 120124 1 0 0 0 121125 1 1 0 0 122126 1 1 0 0 124127 1 0 0 0 124128 2 0 0 0 121122 1 0 0 0 125129 1 0 0 0 116 89 1 1 0 0 112130 1 0 0 0 M CHG 2 76 -1 99 -1 M END > CHEBI:142011 > N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-glycoloylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d20:0)(2-) > 2 > N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-glycoloylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyleicosasphinganine(2-); ganglioside GalNAc-GD1a(NeuGc/NeuAc) (d20:0); GalNAc-GD1a(NeuGc/NeuAc)(d20:0)(2-); beta-D-GalNAc-(1->4)-[alpha-NeuGc-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:0)(2-) > C77H130N5O45R > 1845.866 > 1844.80378 > -2 > [C@@]1(O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](CCCCCCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@@H]5O[C@@H]([C@@H]([C@@H]([C@H]5O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(CO)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O[C@H]7[C@@H]([C@H]([C@@H](O)[C@H](O7)CO)O)NC(C)=O)CO)NC(C)=O)(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O $$$$