Ketcher 11151915192D 1 1.00000 0.00000 0 88 92 0 1 0 999 V2000 9.4419 -6.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5657 -6.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7102 -6.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7311 -7.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6073 -8.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4626 -7.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3286 -8.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6073 -9.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8651 -8.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8442 -6.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9783 -6.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2973 -6.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8955 -4.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0294 -4.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1632 -4.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1632 -5.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0294 -6.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8955 -5.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0294 -7.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7614 -6.2380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7614 -7.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6274 -7.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8955 -7.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2973 -4.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4311 -4.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7614 -4.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8236 0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6898 0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5558 0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4219 0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2878 0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1539 0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0201 0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8858 0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7521 0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7523 -0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8864 -1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8867 -2.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0208 -2.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0210 -3.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1553 -4.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1555 -5.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2898 -5.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2899 -6.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9576 0.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5558 -0.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6898 1.7623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6898 2.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5558 3.2624 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 19.8237 3.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0917 0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2257 0.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3595 0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3595 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2257 -1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0917 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4935 -1.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6274 -1.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7614 -1.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8955 -1.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8955 -2.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7614 -3.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6274 -2.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0292 -3.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2257 -2.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4935 0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0292 -1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1635 -1.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6274 0.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9576 -1.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4935 -3.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7411 -9.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8749 -9.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 -9.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 -10.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8749 -11.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7411 -10.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 -11.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8749 -12.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 -9.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 -9.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6073 -11.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 -8.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0090 -12.7738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5090 -13.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 -11.9077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1429 -13.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4219 1.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 2 1 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 6 0 0 5 8 1 1 0 0 4 9 1 1 0 0 3 10 1 1 0 0 10 11 1 0 0 0 1 12 1 1 0 0 18 13 1 0 0 0 14 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 1 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 16 12 1 6 0 0 15 24 1 1 0 0 18 20 1 6 0 0 24 25 1 0 0 0 13 26 1 1 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 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 27 45 1 0 0 0 29 46 1 1 0 0 28 47 1 6 0 0 47 48 1 0 0 0 48 49 1 0 0 0 48 50 2 0 0 0 51 45 1 1 0 0 56 51 1 0 0 0 52 51 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 54 57 1 6 0 0 58 57 1 1 0 0 63 58 1 0 0 0 59 58 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 61 64 1 1 0 0 55 65 1 1 0 0 53 66 1 1 0 0 60 67 1 1 0 0 62 26 1 1 0 0 67 68 1 0 0 0 66 69 1 0 0 0 56 70 1 6 0 0 63 71 1 6 0 0 72 8 1 1 0 0 77 72 1 0 0 0 73 72 1 0 0 0 73 74 1 0 0 0 74 75 1 0 0 0 75 76 1 0 0 0 76 77 1 0 0 0 75 78 1 6 0 0 76 79 1 1 0 0 74 80 1 1 0 0 80 81 1 0 0 0 77 82 1 6 0 0 80 83 2 0 0 0 85 84 2 0 0 0 86 84 2 0 0 0 87 84 1 0 0 0 79 84 1 0 0 0 30 88 1 6 0 0 M CHG 2 81 -1 87 -1 M END > CHEBI:145383 > 3-O-sulfo-beta-D-glucuronosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(t18:0)(2-) > 2 > beta-D-GlcU(3-sulfate)-nLc4Cer(t18:0)(2-); beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)- beta-D- GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(t18:0)(2-); a neolactoside IV(3)-beta-(sulfo-GlcA)-nLc4Cer(t18:0); 3-O-sulfo-beta-D-glucuronosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylphytosphingosine(2-); 3-O-sulfo-beta-D-glucuronosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-4R-hydroxysphinganine(2-) > C51H87N2O33SR > 1288.298 > 1287.49118 > -2 > [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(C)=O)O[C@H]4[C@H]([C@H](O[C@@H](O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(*)=O)[C@@H]([C@H]5O)O)CO)[C@@H]4O)CO)O)CO $$$$