Ketcher 06281822072D 1 1.00000 0.00000 0 127133 0 1 0 999 V2000 23.1217 -2.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9876 -2.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1217 -1.1899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2558 -2.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8535 -2.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0209 -3.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1284 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3896 -2.1890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7528 -2.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2902 0.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0114 0.2671 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 26.6188 -2.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4846 -2.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4846 -3.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6188 -4.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6188 -5.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7532 -5.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7532 -6.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8874 -7.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8874 -8.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0217 -8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0217 -9.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1560 -10.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1560 -11.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9014 -9.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9014 -10.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7712 -9.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0314 -9.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0314 -11.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7621 -11.1253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7621 -8.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1757 -9.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1757 -10.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0314 -12.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6323 -7.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9055 -7.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3007 -9.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3097 -11.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6323 -6.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4978 -8.1388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9055 -6.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0406 -8.1388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4358 -9.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4978 -6.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7621 -6.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3544 -5.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3544 -4.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2153 -6.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2153 -4.1706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0853 -5.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2153 -7.1573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0853 -4.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9319 -6.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9319 -4.1706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7976 -3.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7976 -2.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6585 -4.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6585 -2.1889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5376 -3.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6585 -5.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5376 -2.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3850 -4.1706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6278 -10.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4932 -11.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6278 -9.6262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9347 -2.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4916 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0421 -6.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0662 -2.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6231 -4.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1741 -6.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5972 -14.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4539 -13.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4539 -12.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3146 -14.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3146 -12.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 -13.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3146 -15.1117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 -12.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0314 -14.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5910 -12.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5159 -11.1929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8454 -1.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2817 -15.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 -15.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2817 -16.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1147 -16.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5824 -15.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 -17.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9476 -15.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1147 -17.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5824 -16.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 -18.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 -15.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 -14.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8165 -13.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 -16.4113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8165 -15.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5824 -13.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 -17.3775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 -18.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8165 -18.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5824 -18.9103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5824 -12.8461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9502 -13.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 -12.8461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9502 -14.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -13.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 -14.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -14.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 -15.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -12.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -11.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 -11.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 -10.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -13.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 -13.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -11.2801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -14.8120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -15.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 -16.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -16.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 -12.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4496 -12.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9502 -11.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 -15.8304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0078 -18.3226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 6 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 1 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 7 10 2 0 0 0 7 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 27 1 1 0 0 25 28 1 0 0 0 26 29 1 0 0 0 26 30 1 6 0 0 31 27 1 1 0 0 28 32 1 0 0 0 29 33 1 0 0 0 29 34 1 1 0 0 31 35 1 0 0 0 31 36 1 0 0 0 32 37 1 1 0 0 33 38 1 1 0 0 35 39 1 0 0 0 35 40 1 6 0 0 36 41 1 0 0 0 36 42 1 1 0 0 37 43 1 0 0 0 39 44 1 6 0 0 39 45 1 0 0 0 46 44 1 1 0 0 46 47 1 0 0 0 46 48 1 0 0 0 47 49 1 0 0 0 48 50 1 0 0 0 48 51 1 1 0 0 49 52 1 0 0 0 50 53 1 6 0 0 52 54 1 1 0 0 55 54 1 6 0 0 55 56 1 0 0 0 55 57 1 0 0 0 56 58 1 0 0 0 57 59 1 0 0 0 57 60 1 1 0 0 58 61 1 0 0 0 59 62 1 6 0 0 61 8 1 1 0 0 32 33 1 0 0 0 41 45 1 0 0 0 50 52 1 0 0 0 59 61 1 0 0 0 30 63 1 0 0 0 63 64 1 0 0 0 63 65 2 0 0 0 56 66 1 1 0 0 47 67 1 1 0 0 41 68 1 1 0 0 66 69 1 0 0 0 67 70 1 0 0 0 68 71 1 0 0 0 73 72 1 1 0 0 73 74 1 0 0 0 73 75 1 0 0 0 74 76 1 0 0 0 75 77 1 0 0 0 75 78 1 1 0 0 76 79 1 0 0 0 77 80 1 6 0 0 79 34 1 1 0 0 77 79 1 0 0 0 74 81 1 1 0 0 81 82 1 0 0 0 5 83 1 6 0 0 84 85 1 0 0 0 84 86 1 0 0 0 84 87 1 1 0 0 85 88 1 0 0 0 86 89 1 0 0 0 87 90 1 0 0 0 87 91 2 0 0 0 88 92 1 0 0 0 89 93 1 6 0 0 89 92 1 0 0 0 88 94 1 0 0 0 94 95 1 0 0 0 95 96 1 6 0 0 88 97 1 1 0 0 94 98 1 6 0 0 95 99 1 0 0 0 92100 1 1 0 0 100101 1 0 0 0 101102 1 0 0 0 101103 2 0 0 0 99104 1 0 0 0 105106 1 0 0 0 105107 1 0 0 0 106108 1 0 0 0 107109 1 0 0 0 108110 1 0 0 0 109111 1 6 0 0 109110 1 0 0 0 108112 1 0 0 0 112113 1 0 0 0 113114 1 0 0 0 114115 1 0 0 0 108116 1 1 0 0 112117 1 6 0 0 113118 1 1 0 0 110119 1 1 0 0 119120 1 0 0 0 120121 1 0 0 0 120122 2 0 0 0 105123 1 1 0 0 105 96 1 6 0 0 123124 2 0 0 0 123125 1 0 0 0 121126 1 0 0 0 102127 1 0 0 0 84 78 1 6 0 0 M CHG 2 90 -1 125 -1 M END > CHEBI:141176 > alpha-NeuGc-(2->8)-alpha-NeuGc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-ceramide(t18:0) > 2 > NeuGcNeuGc-SSEA-3a(t18:0); NeuGcNeuGc-SSEA-3(t18:0); NeuGcNeuGc-Gb5Cer(t18:0); globoside NeuGcNeuGc-GalGb4Cer (t18:0); alpha-N-glycoloylneuraminosyl-(2->8)-alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-(4R)-hydroxysphinganine; alpha-N-glycoloylneuraminosyl-(2->8)-alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(t18:0) > C73H123N4O47R > 1808.759 > 1807.73576 > -2 > [C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)(NC(=O)*)CO[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O[C@@H]3[C@@H]([C@@H](O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@@H]5O[C@@H]([C@H](O)[C@@H]([C@H]5O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(CO)=O)([C@@H]([C@H](O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(CO)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])CO)O)[H])C([O-])=O)CO)NC(C)=O)[C@H]([C@H](O3)CO)O)O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO $$$$