Ketcher 09211812512D 1 1.00000 0.00000 0 98102 0 1 0 999 V2000 13.9990 -9.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8514 -9.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7039 -9.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5563 -9.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4086 -9.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2610 -9.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1134 -9.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9657 -9.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8181 -9.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6706 -9.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5230 -9.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3752 -9.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2276 -9.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0801 -9.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9324 -9.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7848 -9.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6373 -9.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1468 -9.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7039 -10.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8514 -8.1273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8514 -7.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7039 -6.6509 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 13.9991 -6.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2942 -9.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4419 -9.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5896 -9.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5896 -10.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4419 -11.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2942 -10.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7371 -11.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8847 -11.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0324 -11.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1799 -11.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1799 -12.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0324 -13.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8847 -12.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 -13.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4753 -13.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -13.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 -13.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 -14.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -15.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4753 -14.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -16.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 -16.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 -16.0193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 -16.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 -17.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 -17.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7909 -17.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 -15.0171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 -16.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1799 -16.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4753 -16.4935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4419 -12.0644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7371 -9.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 -11.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0324 -14.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 -15.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 -13.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 -17.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 -18.9715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -18.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 -16.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 -16.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 -13.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4753 -11.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8847 -9.6038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1468 -11.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7371 -13.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9587 -15.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8110 -15.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9587 -16.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8110 -17.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6634 -16.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6634 -15.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1062 -16.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2538 -15.7482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1062 -17.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5159 -15.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5159 -17.2246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3682 -16.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2205 -17.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3682 -15.7484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8110 -18.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9587 -18.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9587 -19.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1062 -20.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1062 -18.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6634 -18.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6634 -17.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2205 -18.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6888 -10.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 -19.4637 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 -19.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5205 -18.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0824 -20.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5563 -8.1273 0.0000 O 0 0 0 0 0 0 0 0 0 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 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 1 18 1 0 0 0 3 19 1 1 0 0 2 20 1 6 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 24 18 1 1 0 0 29 24 1 0 0 0 24 25 1 0 0 0 26 25 1 0 0 0 27 26 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 27 30 1 6 0 0 31 30 1 1 0 0 36 31 1 0 0 0 31 32 1 0 0 0 33 32 1 0 0 0 34 33 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 34 37 1 1 0 0 38 37 1 1 0 0 43 38 1 0 0 0 38 39 1 0 0 0 40 39 1 0 0 0 41 40 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 42 44 1 1 0 0 45 44 1 1 0 0 50 45 1 0 0 0 45 46 1 0 0 0 47 46 1 0 0 0 48 47 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 52 54 2 0 0 0 28 55 1 1 0 0 26 56 1 1 0 0 33 57 1 1 0 0 35 58 1 1 0 0 41 59 1 1 0 0 40 60 1 1 0 0 43 51 1 6 0 0 50 61 1 6 0 0 49 62 1 1 0 0 48 63 1 1 0 0 47 64 1 1 0 0 64 65 1 0 0 0 60 66 1 0 0 0 57 67 1 0 0 0 56 68 1 0 0 0 29 69 1 6 0 0 36 70 1 6 0 0 71 58 1 6 0 0 71 72 1 0 0 0 71 73 1 0 0 0 76 72 1 0 0 0 74 73 1 0 0 0 74 75 1 0 0 0 75 76 1 0 0 0 71 77 1 1 0 0 77 78 1 0 0 0 77 79 2 0 0 0 76 80 1 6 0 0 75 81 1 1 0 0 81 82 1 0 0 0 82 83 1 0 0 0 82 84 2 0 0 0 74 85 1 6 0 0 85 86 1 0 0 0 86 87 1 0 0 0 87 88 1 0 0 0 86 89 1 1 0 0 85 90 1 6 0 0 74 91 1 1 0 0 83 92 1 0 0 0 17 93 1 0 0 0 62 94 1 0 0 0 94 95 1 0 0 0 94 96 2 0 0 0 94 97 2 0 0 0 4 98 1 6 0 0 M CHG 2 78 -1 95 -1 M END > CHEBI:142324 > 3-O-sulfo-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-glycoloylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(t18:0)(2-) > 2 > sulfo-GM1(NeuGc)(t18:0)(2-); SO3-3-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuGc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(t18:0)(2-); ganglioside sulfo-GM1(NeuGc) (t18:0); 3-O-sulfo-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-glycoloylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylphytosphingosine(2-); 3-O-sulfo-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-glycoloylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-(4R)-hydroxysphinganine(2-) > C56H96N3O36SR > 1419.428 > 1418.54942 > -2 > C([C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(*)=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OS([O-])(=O)=O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(CO)=O)O)C([O-])=O)O)O)O > 9499381 $$$$