Ketcher 08211817102D 1 1.00000 0.00000 0 135141 0 1 0 999 V2000 37.5633 -20.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8196 -19.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.5633 -21.8738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.3859 -20.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7080 -21.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8196 -18.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4188 -22.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2412 -20.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0300 -17.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6749 -17.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2412 -21.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4188 -23.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0638 -20.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0300 -16.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1746 -18.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.6749 -16.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4976 -18.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.0638 -22.3015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.5963 -23.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2742 -23.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8196 -16.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1746 -16.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3190 -18.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4976 -16.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.9191 -21.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7736 -23.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.5963 -24.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3190 -19.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4637 -18.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.3201 -15.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9191 -20.8539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.7418 -22.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7736 -25.1968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4637 -20.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1746 -20.2617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6083 -18.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3201 -14.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1755 -16.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6083 -19.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4637 -21.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1746 -21.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7528 -18.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1755 -14.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.4976 -14.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9980 -15.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1425 -17.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7528 -20.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0300 -21.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3190 -21.7422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.9980 -14.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8535 -16.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.8535 -14.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.7088 -14.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4984 -14.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3539 -14.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4984 -13.4512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.2094 -14.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3867 -15.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.5050 -12.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0647 -14.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7047 -11.9549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.3843 -12.0262 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 45.9202 -14.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.7756 -14.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6309 -14.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4865 -14.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5273 -15.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6850 -16.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.7101 -17.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.8969 -17.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9218 -18.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.0797 -19.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.1048 -20.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.2915 -20.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3323 -21.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0170 -20.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4447 -22.0712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.2742 -22.7951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.6421 -14.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3190 -16.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9304 -18.8470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6083 -21.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7528 -21.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8975 -21.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8975 -22.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7528 -23.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6083 -22.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0420 -21.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0748 -23.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7528 -24.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4637 -23.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1865 -21.7093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5356 -24.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7130 -24.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5356 -25.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3910 -25.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8576 -24.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7130 -26.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2135 -24.8349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3910 -26.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8576 -25.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7130 -27.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0021 -24.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0021 -23.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1137 -22.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1137 -21.8409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0021 -25.3942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.1137 -24.9007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8576 -22.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0021 -26.3813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0021 -27.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1137 -27.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8576 -27.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2595 -17.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7530 -16.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3051 -17.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8316 -18.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2595 -15.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8116 -16.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3252 -18.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8446 -18.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3051 -15.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8576 -16.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7859 -14.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7729 -14.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2992 -13.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7660 -14.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.2595 -13.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2992 -15.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8116 -14.7647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7919 -14.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2984 -13.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2984 -15.6203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2864 -15.6203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.2094 -13.4183 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 114116 1 0 0 0 114117 1 1 0 0 115118 1 0 0 0 116119 1 0 0 0 117120 1 0 0 0 117121 2 0 0 0 118122 1 0 0 0 119123 1 6 0 0 119122 1 0 0 0 118124 1 0 0 0 124125 1 0 0 0 125126 1 6 0 0 118127 1 1 0 0 124128 1 6 0 0 125129 1 0 0 0 122130 1 1 0 0 130131 1 0 0 0 131132 1 0 0 0 131133 2 0 0 0 129134 1 0 0 0 114 81 1 6 0 0 57135 1 6 0 0 M CHG 3 76 -1 99 -1 120 -1 M END > CHEBI:141727 > N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(t18:0)(3-) > 2 > N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylphytosphingosine(3-); N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-(4R)-hydroxysphinganine(3-); GT1aalpha(t18:0)(3-); ganglioside GT1a alpha (t18:0); alpha-NeuAc-(2->3)-beta-D-Gal-(1->3)-[alpha-NeuAc-(2->6)]-beta-D-GalNAc-(1->4)-[alpha-NeuAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(t18:0)(3-) > C78H129N5O48R > 1904.867 > 1903.78070 > -3 > [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]([C@@H](CCCCCCCCCCCCCC)O)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[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)O[C@@H]6O[C@@H]([C@@H]([C@@H]([C@H]6O)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)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 $$$$