Ketcher 11271513442D 1 1.00000 0.00000 0 114121 0 1 0 999 V2000 11.1495 -13.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2851 -13.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4209 -13.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4209 -14.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2851 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1495 -14.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5566 -13.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5897 -15.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2851 -15.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0138 -15.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6922 -13.5041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0552 -16.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2242 -16.2299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0552 -17.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -17.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3599 -16.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2242 -18.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7506 -16.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -18.1913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3599 -17.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2242 -19.1884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4954 -16.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4954 -15.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5979 -14.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5979 -13.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4954 -17.2272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5979 -16.7285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3599 -14.6676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4954 -18.2244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4954 -19.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5979 -19.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3599 -19.7535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0131 -13.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6039 -11.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6039 -12.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7403 -11.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7403 -13.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8765 -11.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8765 -12.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4677 -11.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4677 -13.0054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7403 -14.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0131 -11.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1494 -11.5095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3313 -8.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3313 -9.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4677 -8.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4677 -10.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6039 -8.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6039 -9.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1950 -8.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1950 -10.0137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7403 -10.0137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7403 -8.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8768 -8.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7859 -6.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7859 -7.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9222 -6.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9222 -8.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0586 -6.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0586 -7.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6496 -6.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6496 -8.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9222 -9.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1950 -6.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3313 -6.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5131 -7.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3767 -8.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5131 -6.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5131 -3.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5131 -4.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6496 -3.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6496 -5.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7859 -3.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7859 -4.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3770 -3.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3770 -5.0273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9222 -5.0273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9222 -3.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0587 -3.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9678 -1.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9678 -2.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1041 -1.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1041 -3.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2405 -1.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2405 -2.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8315 -1.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8315 -3.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1041 -4.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3770 -1.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5131 -1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6953 -1.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4927 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3232 -1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4927 -0.0747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1870 -1.0049 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 28.3565 -2.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2900 0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2900 1.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1538 -0.0413 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 16.3313 -12.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3313 -11.5095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1950 -13.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 -19.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9222 -10.7436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4208 -11.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4208 -9.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4181 -9.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9167 -10.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4181 -11.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9167 -9.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9141 -10.7436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9167 -12.4710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9222 -12.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 1 6 1 0 0 0 3 7 1 1 0 0 4 8 1 1 0 0 5 9 1 1 0 0 6 10 1 6 0 0 7 11 1 0 0 0 12 13 1 0 0 0 12 9 1 6 0 0 12 14 1 0 0 0 12 15 1 1 0 0 13 16 1 0 0 0 14 17 1 0 0 0 15 18 1 0 0 0 15 19 2 0 0 0 16 20 1 0 0 0 17 21 1 6 0 0 17 20 1 0 0 0 16 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 16 26 1 1 0 0 22 27 1 6 0 0 23 28 1 1 0 0 20 29 1 1 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 1 33 1 1 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 37 1 0 0 0 36 38 1 0 0 0 37 39 1 0 0 0 38 39 1 0 0 0 34 40 1 1 0 0 35 41 1 6 0 0 37 42 1 1 0 0 39 33 1 6 0 0 38 43 1 1 0 0 44 43 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 46 48 1 0 0 0 47 49 1 0 0 0 48 50 1 0 0 0 49 50 1 0 0 0 45 51 1 1 0 0 46 52 1 6 0 0 48 40 1 1 0 0 50 53 1 1 0 0 49 54 1 1 0 0 55 54 1 0 0 0 56 57 1 0 0 0 56 58 1 0 0 0 57 59 1 0 0 0 58 60 1 0 0 0 59 61 1 0 0 0 60 61 1 0 0 0 56 62 1 1 0 0 57 63 1 6 0 0 59 64 1 1 0 0 61 51 1 6 0 0 60 65 1 1 0 0 66 65 1 0 0 0 63 67 1 0 0 0 67 68 1 0 0 0 67 69 2 0 0 0 70 71 1 0 0 0 70 72 1 0 0 0 71 73 1 0 0 0 72 74 1 0 0 0 73 75 1 0 0 0 74 75 1 0 0 0 70 76 1 1 0 0 71 77 1 6 0 0 73 62 1 1 0 0 75 78 1 1 0 0 74 79 1 1 0 0 80 79 1 0 0 0 81 82 1 0 0 0 81 83 1 0 0 0 82 84 1 0 0 0 83 85 1 0 0 0 84 86 1 0 0 0 85 86 1 0 0 0 81 87 1 1 0 0 82 88 1 6 0 0 84 89 1 1 0 0 86 76 1 6 0 0 85 90 1 1 0 0 91 90 1 0 0 0 87 92 1 0 0 0 92 93 1 0 0 0 93 94 1 0 0 0 93 95 1 6 0 0 94 96 1 0 0 0 94 97 1 1 0 0 95 98 1 0 0 0 98 99 2 0 0 0 98100 1 0 0 0 102101 2 0 0 0 103101 1 0 0 0 41101 1 0 0 0 31104 1 0 0 0 106105 1 0 0 0 107105 1 0 0 0 107108 1 0 0 0 108111 1 1 0 0 108109 1 0 0 0 109112 1 6 0 0 109110 1 0 0 0 110106 1 0 0 0 110113 1 6 0 0 106114 1 6 0 0 107 64 1 1 0 0 M CHG 1 18 -1 M END > CHEBI:90384 > alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-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(1-) > An anionic ganglioside that is the conjugate base of α-Neu5Gc-(2→3)-β-D-Gal-(1→4)-β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-[α-L-Fuc-(1→3)]-β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1ʼ)-Cer arising from deprotonation of the glycoloylneuraminosyl carboxy group; major species at pH 7.3. > 3 > VI3NeuGcIII3Fuc-nLc6(1-); alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(1-); alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-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 > C61H99N4O46R2 > 1624.440 > 1623.55305 > -1 > [C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(CO)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)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)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6O)CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)OC[C@@H]([C@@H](*)O)NC(=O)*)O)O)O)NC(C)=O)O[C@@H]8O[C@H]([C@H]([C@H]([C@@H]8O)O)O)C)O)NC(=O)C)O > 12626397 $$$$