Ketcher 08311815472D 1 1.00000 0.00000 0 81 84 0 0 0 999 V2000 8.9936 -30.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2350 -29.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9936 -31.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8230 -30.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1309 -31.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2350 -28.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8563 -32.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6858 -30.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4054 -27.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0976 -27.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6858 -31.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8563 -33.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5152 -30.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4054 -26.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5428 -28.1182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0976 -26.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9272 -28.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5152 -32.2325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0266 -33.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7189 -33.6926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2350 -26.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5428 -26.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6801 -28.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9272 -26.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3779 -31.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1972 -33.2280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0266 -34.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6801 -29.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8174 -28.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7567 -25.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3779 -30.7394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2075 -32.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1972 -35.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8174 -30.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5428 -30.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 -28.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7567 -24.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6193 -26.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 -29.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8174 -31.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5428 -31.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -28.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6193 -24.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9272 -24.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4489 -25.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5862 -27.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -30.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4054 -31.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6801 -31.6353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4489 -24.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3116 -26.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3116 -24.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1743 -24.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0038 -24.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8664 -24.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0038 -23.2408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7293 -24.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8996 -25.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9588 -22.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5918 -24.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1254 -21.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8208 -21.7590 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 17.4546 -24.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3173 -24.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1800 -24.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0426 -24.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9053 -24.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7680 -24.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6306 -24.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4934 -24.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3560 -24.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2187 -24.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0815 -24.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9442 -24.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8068 -24.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4341 -30.3081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8654 -31.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0569 -24.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6959 -26.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 -28.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2075 -33.1949 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 6 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 44 78 1 0 0 0 22 79 1 0 0 0 42 80 1 0 0 0 32 81 1 0 0 0 M CHG 1 76 -1 M END > CHEBI:142038 > N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-glycoloylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d18:0)(1-) > 2 > N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-glycoloylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine(1-); GM2(NeuGc)(d18:0)(1-); ganglioside GM2(NeuGc) (d18:0); beta-D-GalNAc-(1->4)-[alpha-NeuGc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:0)(1-) > C50H87N3O27R > 1162.232 > 1161.55269 > -1 > [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](CCCCCCCCCCCCCCC)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)NC(C)=O)(O[C@H]([C@H](NC(=O)CO)[C@H](C1)O)[C@@H]([C@H](O)CO)O)C([O-])=O $$$$