Ketcher 09131813192D 1 1.00000 0.00000 0 116121 0 1 0 999 V2000 13.4924 -11.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7345 -9.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4924 -12.1205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3218 -10.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6301 -11.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7345 -8.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3549 -12.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1841 -11.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9385 -8.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5968 -8.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1841 -12.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3549 -13.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0134 -10.6279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9385 -7.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0760 -8.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5968 -7.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4262 -8.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0134 -12.5517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5257 -14.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2174 -14.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7345 -6.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0760 -6.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2135 -9.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4262 -6.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8757 -12.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6963 -13.5468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5257 -14.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2135 -9.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3512 -8.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2554 -6.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8757 -11.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7051 -12.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6963 -15.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3512 -10.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0760 -10.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 -9.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2554 -5.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1179 -6.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 -9.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3512 -11.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0760 -11.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6262 -8.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1179 -4.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4262 -4.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9471 -6.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0846 -7.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6262 -10.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9385 -11.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2135 -11.9878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9471 -5.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8095 -6.5480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8095 -4.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6718 -5.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4679 -4.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3304 -5.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4679 -3.6290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1928 -4.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3635 -6.0836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4229 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0551 -5.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5899 -2.1645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2846 -2.1476 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 21.9177 -4.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7801 -5.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6424 -4.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5049 -5.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5460 -5.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6969 -6.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7222 -7.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9024 -8.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9275 -9.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0785 -9.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1038 -10.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2838 -11.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3250 -12.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9335 -10.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3648 -12.3195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2174 -13.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5638 -5.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2135 -7.0787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7971 -9.0689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 -11.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6262 -11.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7640 -11.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7640 -12.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6262 -13.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 -12.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 -11.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9346 -13.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6262 -14.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3512 -13.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 -11.9547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3991 -15.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5698 -14.6746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3991 -16.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2615 -15.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 -15.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5698 -16.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0907 -15.1058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2615 -16.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 -16.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5698 -17.6267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 -14.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 -13.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 -13.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 -12.0873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 -15.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 -15.1721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 -13.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 -16.6648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 -17.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 -18.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 -18.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7051 -13.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 -17.7858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1928 -3.5959 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 32114 1 0 0 0 112115 1 0 0 0 57116 1 6 0 0 M CHG 2 76 -1 99 -1 M END > CHEBI:142195 > alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-glycoloylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(t18:0)(2-) > 2 > GD1a(NeuGc/NeuGc)(t18:0)(2-); ganglioside GD1a(NeuGc/NeuGc) (t18:0); alpha-NeuGc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuGc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(t18:0)(2-); alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-glycoloylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylphytosphingosine(2-); alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-glycoloylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-(4R)-hydroxysphinganine(2-) > C67H113N4O42R > 1646.618 > 1645.68294 > -2 > [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)O[C@@H]5O[C@@H]([C@@H]([C@@H]([C@H]5O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(CO)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)NC(C)=O)(O[C@]([C@H](NC(=O)CO)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O $$$$