Ketcher 09141817522D 1 1.00000 0.00000 0 117122 0 1 0 999 V2000 13.5184 -11.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7572 -9.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5184 -12.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3494 -10.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6545 -11.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7572 -8.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3826 -12.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2134 -11.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9596 -8.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6211 -8.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2134 -12.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3826 -13.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0443 -10.6484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9596 -7.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0955 -8.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6211 -7.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4521 -8.5214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0443 -12.5759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5518 -14.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2467 -14.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7572 -6.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0955 -6.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2313 -9.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4521 -6.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9083 -12.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7208 -13.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5518 -15.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2313 -10.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3673 -8.5214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2829 -6.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9083 -11.1136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7393 -12.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7208 -15.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3673 -10.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0955 -10.5154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5032 -9.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2829 -5.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1470 -6.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5032 -10.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3673 -11.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0955 -11.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6390 -8.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1470 -4.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4521 -4.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9779 -6.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1137 -7.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6390 -10.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9596 -12.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2313 -12.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9779 -5.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8420 -6.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8420 -4.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7059 -5.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5035 -4.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3677 -5.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5035 -3.6360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2318 -4.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4008 -6.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4584 -2.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0958 -5.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6239 -2.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3218 -2.1517 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 21.9600 -4.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8240 -5.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6880 -4.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5522 -5.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5934 -5.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7426 -6.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7680 -7.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9466 -8.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9717 -9.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1211 -9.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1464 -10.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3249 -11.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3661 -12.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9566 -10.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3886 -12.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2467 -13.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5880 -5.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2313 -7.0923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -9.0864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5032 -11.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6390 -11.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7751 -11.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7751 -12.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6390 -13.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5032 -12.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9110 -11.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -13.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6390 -14.4703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3673 -13.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 -11.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4095 -15.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5787 -14.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4095 -16.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2736 -15.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7146 -15.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5787 -16.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1044 -15.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2736 -16.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7146 -16.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5787 -17.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -14.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -13.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 -13.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 -12.1107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -15.6999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 -15.2014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7146 -13.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -16.6969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -17.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 -18.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7146 -18.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 -11.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3394 -10.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 -12.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2318 -3.6028 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 114115 1 0 0 0 114116 2 0 0 0 106114 1 0 0 0 57117 1 6 0 0 M CHG 2 76 -1 99 -1 M END > CHEBI:142214 > alpha-N-acetyl-9-O-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(t18:0)(2-) > 2 > ganglioside Ac-O-9-GD1a (t18:0); alpha-N-acetyl-9-O-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylphytosphingosine(2-); alpha-N-acetyl-9-O-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-(4R)-hydroxysphinganine(2-); Ac-O-9-GD1a(t18:0)(2-); Ac-O-9-alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(t18:0)(2-) > C69H115N4O41R > 1656.656 > 1655.70367 > -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(C)=O)([C@@H]([C@@H](COC(C)=O)O)O)[H])C([O-])=O)O)CO)NC(C)=O)(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O $$$$