Ketcher 09141817362D 1 1.00000 0.00000 0 116121 0 1 0 999 V2000 13.5181 -11.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7569 -9.4185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5181 -12.1436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3491 -10.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6542 -11.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7569 -8.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3823 -12.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2130 -11.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9593 -8.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6208 -8.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2130 -12.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3823 -13.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0439 -10.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9593 -7.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0952 -8.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6208 -7.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4518 -8.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0439 -12.5756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5515 -14.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2463 -14.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7569 -6.5604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0952 -6.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2310 -9.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4518 -6.5604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9079 -12.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7205 -13.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5515 -15.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2310 -10.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3671 -8.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2826 -6.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9079 -11.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7388 -12.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7205 -15.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3671 -10.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0952 -10.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5031 -9.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2826 -5.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1466 -6.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5031 -10.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3671 -11.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0952 -11.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6389 -8.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1466 -4.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4518 -4.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9775 -6.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1133 -7.5242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6389 -10.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9593 -12.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2310 -12.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9775 -5.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8415 -6.5604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8415 -4.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7055 -5.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5031 -4.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3672 -5.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5031 -3.6359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2313 -4.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4004 -6.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4580 -2.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0952 -5.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6234 -2.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3213 -2.1517 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 21.9594 -4.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8235 -5.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6874 -4.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5516 -5.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5928 -5.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7420 -6.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7674 -7.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9460 -8.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9712 -9.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1205 -9.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1459 -10.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3244 -11.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3656 -12.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9563 -10.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3883 -12.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2463 -13.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5877 -5.0982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2310 -7.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8082 -9.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5031 -11.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6389 -11.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7749 -11.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7749 -12.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6389 -13.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5031 -12.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -11.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9440 -13.5061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6389 -14.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3671 -13.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0467 -11.9774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4094 -15.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5785 -14.7025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4094 -16.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2734 -15.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -15.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5785 -16.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1043 -15.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2734 -16.6633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -16.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5785 -17.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8503 -14.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8503 -13.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9530 -13.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9530 -12.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8503 -15.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9530 -15.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -13.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8503 -16.6965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8503 -17.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9530 -18.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -18.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 -11.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3394 -10.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 -12.2292 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 2 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 M CHG 2 76 -1 99 -1 M END > CHEBI:142212 > 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(d18:1(4E))(2-) > 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-acylsphingosine(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-acylsphing-4E-enine(2-); Ac-O-9-GD1a(d18:1(4E))(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(d18:1(4E))(2-); a ganglioside Ac-O-9-GD1a (d18:1(4E)) > C69H113N4O40R > 1638.641 > 1637.69311 > -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=C/CCCCCCCCCCCCC)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 > 6440851 $$$$