Ketcher 09031812162D 1 1.00000 0.00000 0 137143 0 0 0 999 V2000 13.6235 -11.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9124 -9.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6235 -12.6034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4462 -11.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7679 -11.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9124 -9.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4791 -13.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3018 -11.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1226 -8.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7350 -8.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3018 -12.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4791 -14.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1245 -11.1226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1226 -7.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2670 -9.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7350 -7.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5577 -9.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1245 -13.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6564 -14.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3347 -14.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9124 -7.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2670 -7.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4114 -9.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5577 -7.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9800 -12.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8338 -14.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6564 -15.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4114 -10.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5558 -9.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3804 -6.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9800 -11.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8027 -12.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8338 -15.9270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5558 -11.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2670 -11.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7003 -9.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3804 -5.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2360 -7.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7003 -10.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5558 -11.9453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2670 -11.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8447 -9.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2360 -5.1993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5577 -5.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0586 -6.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2031 -8.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8447 -11.0239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1226 -12.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4114 -12.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0586 -5.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9142 -7.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9142 -5.1993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7698 -5.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5596 -5.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3823 -5.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5596 -4.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2378 -5.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4152 -6.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5481 -3.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0934 -5.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7478 -2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4281 -2.8472 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 21.9490 -5.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8046 -5.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6602 -5.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5158 -5.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5384 -6.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6779 -7.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6670 -7.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8349 -8.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8240 -9.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9635 -9.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9526 -10.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1205 -11.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1431 -12.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1098 -11.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5047 -12.8008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3347 -13.5248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7021 -5.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4114 -7.6344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0220 -9.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7003 -12.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8447 -11.9453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9891 -12.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9891 -13.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8447 -13.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7003 -13.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1664 -11.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1993 -13.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8447 -14.9069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5558 -13.9197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3108 -12.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8264 -16.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9708 -16.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6162 -17.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9708 -17.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6162 -17.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7935 -18.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4060 -18.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1153 -18.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2597 -17.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4041 -18.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5485 -17.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9708 -18.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1153 -19.4481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2597 -16.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7606 -19.3823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6162 -19.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6162 -20.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4718 -19.4152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3657 -15.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7935 -14.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3456 -15.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8391 -8.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9054 -7.9249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 -9.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8315 -9.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 -7.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 -8.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6447 -10.3181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 -10.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 -7.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3253 -9.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 -6.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -5.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1032 -4.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0122 -4.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 -6.8484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2854 -5.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8950 -6.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 -7.2966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 -7.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6465 -7.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 -8.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8490 -21.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9710 -12.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8507 -12.4824 0.0000 C 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 26 1 6 0 0 93 94 1 0 0 0 93 95 1 0 0 0 94 96 1 0 0 0 95 97 1 0 0 0 96 98 1 0 0 0 97 99 1 6 0 0 97 98 1 0 0 0 96100 1 0 0 0 100101 1 0 0 0 101102 1 0 0 0 102103 1 0 0 0 96104 1 1 0 0 100105 1 6 0 0 101106 1 1 0 0 98107 1 1 0 0 107108 1 0 0 0 108109 1 0 0 0 108110 2 0 0 0 93111 1 1 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 0 0 0 126127 1 0 0 0 118128 1 1 0 0 124129 1 6 0 0 125130 1 1 0 0 122131 1 1 0 0 131132 1 0 0 0 132133 1 0 0 0 132134 2 0 0 0 114 81 1 6 0 0 109135 1 0 0 0 136137 1 0 0 0 75136 1 0 0 0 M CHG 3 76 -1 112 -1 120 -1 M END > CHEBI:142067 > beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminosyl-(2->6)]-N-acetyl-beta-galactosaminyl-(1->4)-[alpha-N-glycoloylneuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d20:0)(3-) > 2 > GT1balpha(NeuGc)(d20:0)(3-); ganglioside GT1balpha(NeuGc) (d20:0); beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminosyl-(2->6)]-N-acetyl-beta-galactosaminyl-(1->4)-[alpha-N-glycoloylneuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyleicosasphinganine(3-); beta-D-Gal-(1->3)-[alpha-NeuAc-(2->6)]-beta-GalNAc-(1->4)-[alpha-NeuGc-(2->8)-alpha-NeuAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:0)(3-) > C80H133N5O48R > 1932.920 > 1931.81200 > -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](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[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O[C@@H]6O[C@@H]([C@@H]([C@@H]([C@H]6O)O)O)CO)NC(C)=O)(O[C@]([C@H](NC(=O)C)[C@H](C1)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 $$$$