Ketcher 09241810242D 1 1.00000 0.00000 0 113117 0 0 0 999 V2000 17.9314 -16.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9647 -15.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8311 -14.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0982 -14.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8311 -13.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5309 -15.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0982 -13.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1983 -15.2924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6975 -13.3928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9979 -13.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2651 -13.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5638 -12.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5638 -11.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3970 -13.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3970 -11.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6975 -11.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2635 -12.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3637 -14.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2635 -11.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8644 -11.9267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1299 -13.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1632 -11.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0298 -11.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8628 -11.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7292 -11.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8628 -10.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5956 -11.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7626 -12.9930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8176 -9.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4622 -11.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9804 -9.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6837 -9.0053 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 28.3286 -11.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1950 -11.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0613 -11.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9279 -11.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7942 -11.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6607 -11.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6612 -12.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8243 -13.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8247 -14.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9589 -14.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9594 -15.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1225 -16.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1229 -17.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2651 -12.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8981 -17.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0652 -16.6255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8981 -18.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7314 -17.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1987 -17.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0652 -18.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5645 -17.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7314 -18.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1987 -18.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0652 -19.5579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3323 -16.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3323 -15.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4326 -15.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3323 -17.6251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4326 -17.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1987 -15.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3323 -18.5914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3323 -19.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4326 -20.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1987 -20.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1987 -14.0594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5662 -14.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7329 -14.0594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5662 -15.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8665 -14.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7329 -16.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8665 -15.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7329 -16.9919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0002 -14.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0002 -13.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8999 -12.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8999 -11.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0002 -15.0590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1004 -14.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1338 -12.4931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0002 -16.0257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0002 -17.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1004 -17.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8665 -17.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0660 -13.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0657 -13.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5662 -12.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2674 -11.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4340 -11.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2674 -12.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 -11.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4340 -13.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 -12.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4340 -14.4258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 -11.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 -10.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6011 -9.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6011 -8.8942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 -12.4931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8015 -11.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8348 -9.9272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 -13.4596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 -14.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8015 -14.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 -14.9925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7671 -11.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7669 -11.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2674 -10.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7730 -8.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7901 -7.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 -8.8144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5956 -10.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 3 6 1 6 0 0 4 7 1 0 0 0 4 8 1 1 0 0 5 9 1 1 0 0 5 10 1 0 0 0 7 11 1 1 0 0 12 9 1 6 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 16 1 1 0 0 14 17 1 0 0 0 14 18 1 1 0 0 15 19 1 0 0 0 16 20 1 0 0 0 17 21 1 6 0 0 19 22 1 1 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 6 0 0 25 27 1 0 0 0 25 28 1 1 0 0 26 29 1 0 0 0 27 30 1 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 7 10 1 0 0 0 17 19 1 0 0 0 11 46 1 0 0 0 47 48 1 0 0 0 47 1 1 6 0 0 47 49 1 0 0 0 47 50 1 1 0 0 48 51 1 0 0 0 49 52 1 0 0 0 50 53 1 0 0 0 50 54 2 0 0 0 51 55 1 0 0 0 52 56 1 6 0 0 52 55 1 0 0 0 51 57 1 0 0 0 57 58 1 0 0 0 58 59 1 6 0 0 51 60 1 1 0 0 57 61 1 6 0 0 58 62 1 0 0 0 55 63 1 1 0 0 63 64 1 0 0 0 64 65 1 0 0 0 64 66 2 0 0 0 62 67 1 0 0 0 68 69 1 0 0 0 68 70 1 0 0 0 69 71 1 0 0 0 70 72 1 0 0 0 71 73 1 0 0 0 72 74 1 6 0 0 72 73 1 0 0 0 71 75 1 0 0 0 75 76 1 0 0 0 76 77 1 0 0 0 77 78 1 0 0 0 71 79 1 1 0 0 75 80 1 6 0 0 76 81 1 6 0 0 73 82 1 1 0 0 82 83 1 0 0 0 83 84 1 0 0 0 83 85 2 0 0 0 68 86 1 1 0 0 68 59 1 6 0 0 86 87 2 0 0 0 86 88 1 0 0 0 89 90 1 0 0 0 89 91 1 0 0 0 90 92 1 0 0 0 91 93 1 0 0 0 92 94 1 0 0 0 93 95 1 6 0 0 93 94 1 0 0 0 92 96 1 0 0 0 96 97 1 0 0 0 97 98 1 0 0 0 98 99 1 0 0 0 92100 1 1 0 0 96101 1 6 0 0 97102 1 6 0 0 94103 1 1 0 0 103104 1 0 0 0 104105 1 0 0 0 104106 2 0 0 0 89107 1 1 0 0 89 81 1 6 0 0 107108 2 0 0 0 107109 1 0 0 0 110111 1 0 0 0 110112 2 0 0 0 99110 1 0 0 0 27113 1 6 0 0 M CHG 3 53 -1 88 -1 109 -1 M END > CHEBI:142352 > alpha-N-acetyl-9-O-acetylneuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(t18:0)(3-) > 2 > ganglioside Ac-O-9-GT3 (t18:0); alpha-N-acetyl-9-O-acetylneuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylphytosphingosine(3-); alpha-N-acetyl-9-O-acetylneuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-(4R)-hydroxysphinganine(3-); alpha-9-O-Ac-NeuNAc-(2->8)-alpha-NeuNAc-(2->8)-alpha-NeuNAc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(t18:0)(3-); Ac-O-9-GT3(t18:0)(3-) > C66H108N4O39R > 1581.570 > 1580.65907 > -3 > O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@@H](COC(C)=O)O)O)[H])C(=O)[O-])O)[H])C(=O)[O-])CO)O)[H])C([O-])=O $$$$