Ketcher 09111915052D 1 1.00000 0.00000 0 116121 0 1 0 999 V2000 16.1230 -8.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1230 -9.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2705 -7.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2705 -9.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4177 -8.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4177 -9.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9757 -7.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9757 -9.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5651 -9.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5651 -7.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7125 -8.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5336 -6.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5336 -7.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6809 -5.9478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6809 -7.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8283 -6.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8283 -7.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3863 -5.9478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3863 -7.9169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6809 -8.9014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9757 -5.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1230 -6.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2389 -7.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0914 -7.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2389 -6.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2389 -3.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2389 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3863 -2.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3863 -4.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5336 -3.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5336 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0917 -2.9940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0917 -4.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6809 -4.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6809 -2.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8284 -3.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6495 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6495 -2.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7968 -1.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7968 -2.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9442 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9442 -2.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5022 -1.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5022 -2.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7968 -3.9787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0917 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2389 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3550 -1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1421 -0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9621 -1.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1421 -0.0738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8149 -0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9949 -2.4682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1306 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6678 -1.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3331 1.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0077 1.3195 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 30.5206 -0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3734 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2264 -0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0790 -1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1016 -2.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2439 -2.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2330 -3.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4035 -4.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3927 -5.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5351 -5.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5241 -6.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6946 -7.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7170 -8.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2690 -10.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0457 -12.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0891 -12.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5380 -12.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9980 -11.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5962 -12.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0736 -13.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7821 -11.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5068 -12.8735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0885 -13.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5494 -14.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5947 -12.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1024 -12.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0725 -11.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5105 -12.7646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1033 -13.7395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0898 -13.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5789 -11.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5956 -14.5920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1042 -15.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5831 -16.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0895 -15.4727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8116 -9.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3039 -8.8717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8271 -9.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1186 -10.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8116 -8.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3348 -8.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6108 -11.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1011 -10.5454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8271 -8.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3831 -8.8717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3366 -7.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3212 -7.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8462 -6.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3719 -5.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3194 -7.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8116 -6.2789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8462 -8.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3348 -7.1650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3174 -7.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8252 -6.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8252 -8.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6320 -16.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8149 -0.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2722 -5.4017 0.0000 O 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 1 0 0 2 8 1 6 0 0 6 9 1 1 0 0 5 10 1 1 0 0 11 10 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 12 18 1 1 0 0 13 19 1 6 0 0 15 20 1 1 0 0 17 7 1 6 0 0 16 21 1 1 0 0 22 21 1 0 0 0 19 23 1 0 0 0 23 24 1 0 0 0 23 25 2 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 32 1 1 0 0 27 33 1 6 0 0 29 18 1 1 0 0 31 34 1 1 0 0 30 35 1 1 0 0 36 35 1 0 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 32 1 6 0 0 41 46 1 1 0 0 47 46 1 0 0 0 43 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 1 6 0 0 50 52 1 0 0 0 50 53 1 1 0 0 51 54 1 0 0 0 52 55 1 0 0 0 54 56 2 0 0 0 54 57 1 0 0 0 55 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 68 69 1 0 0 0 69 70 1 0 0 0 72 73 1 0 0 0 72 71 1 6 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 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 93 88 1 6 0 0 4 71 1 1 0 0 91114 1 0 0 0 52115 1 6 0 0 112116 1 0 0 0 M CHG 2 78 -1 99 -1 M END > CHEBI:144815 > alpha-N-glycoloylneuraminosyl-(2->8)-alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(t18:0)(2-) > 2 > alpha-NeuNGc-(2->8)-alpha-NeuNGc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(t18:0)(2-); alpha-N-glycoloylneuraminosyl-(2->8)-alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylphytosphingosine(2-); alpha-N-glycoloylneuraminosyl-(2->8)-alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-4R-hydroxysphinganine(2-); a neolactoside IV(3)-alpha-NeuGc2-nLc4Cer(t18:0) > C67H113N4O42R > 1646.618 > 1645.68294 > -2 > [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(CO)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(CO)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)[H])C([O-])=O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(=O)*)O)O)O)NC(C)=O)O $$$$