Ketcher 08311821052D 1 1.00000 0.00000 0 94 98 0 1 0 999 V2000 11.0380 -10.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0380 -9.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2283 -9.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8815 -9.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2283 -8.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3511 -9.8720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8815 -8.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7250 -9.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0380 -7.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3511 -7.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4738 -10.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7250 -7.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4738 -11.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5967 -9.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5684 -7.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5967 -11.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3511 -11.9301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7194 -10.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5684 -6.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4456 -7.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7194 -11.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5967 -12.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3511 -12.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8421 -9.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4456 -5.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7250 -5.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2891 -7.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4119 -8.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8421 -11.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2283 -13.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4738 -13.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2891 -6.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1663 -7.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1663 -5.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8478 -6.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4738 -8.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 -10.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6723 -5.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5490 -6.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7958 -6.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4256 -5.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9194 -5.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3022 -6.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0428 -6.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1784 -5.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0553 -6.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0555 -7.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1790 -7.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1793 -8.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3028 -9.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3029 -10.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4265 -11.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4268 -12.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5502 -12.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5505 -13.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7958 -7.4765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9191 -4.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7953 -3.4276 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 17.9188 -3.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0422 -3.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 -9.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6212 -9.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 -9.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6764 -10.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 -8.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 -9.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 -11.5738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6642 -10.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 -8.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6521 -9.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 -7.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6671 -7.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2068 -6.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6090 -7.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 -6.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2068 -8.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 -7.2890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 -7.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 -6.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 -8.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2191 -8.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4524 -14.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3012 -13.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9098 -15.7763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9098 -14.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1001 -14.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7532 -14.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1001 -13.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 -14.8316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7532 -13.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5967 -14.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9098 -12.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 -12.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3455 -13.4145 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 1 0 0 4 7 1 0 0 0 4 8 1 6 0 0 5 9 1 0 0 0 5 10 1 1 0 0 11 6 1 1 0 0 7 12 1 1 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 12 1 6 0 0 13 16 1 0 0 0 13 17 1 6 0 0 14 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 21 1 0 0 0 16 22 1 1 0 0 17 23 1 0 0 0 18 24 1 1 0 0 19 25 1 0 0 0 19 26 1 1 0 0 20 27 1 0 0 0 20 28 1 1 0 0 21 29 1 1 0 0 23 30 1 0 0 0 23 31 2 0 0 0 25 32 1 0 0 0 27 33 1 6 0 0 32 34 1 1 0 0 7 9 1 0 0 0 18 21 1 0 0 0 27 32 1 0 0 0 26 35 1 0 0 0 10 36 1 0 0 0 24 37 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 40 56 1 1 0 0 39 41 1 0 0 0 40 42 1 0 0 0 42 57 1 6 0 0 41 43 1 0 0 0 42 44 1 0 0 0 43 45 1 0 0 0 44 34 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 57 59 1 0 0 0 59 58 1 0 0 0 59 60 2 0 0 0 61 62 1 0 0 0 61 63 1 0 0 0 61 64 1 1 0 0 62 65 1 0 0 0 63 66 1 0 0 0 64 67 1 0 0 0 64 68 2 0 0 0 65 69 1 0 0 0 66 70 1 6 0 0 66 69 1 0 0 0 65 71 1 0 0 0 71 72 1 0 0 0 72 73 1 6 0 0 65 74 1 1 0 0 71 75 1 6 0 0 72 76 1 0 0 0 69 77 1 1 0 0 77 78 1 0 0 0 78 79 1 0 0 0 78 80 2 0 0 0 76 81 1 0 0 0 61 37 1 6 0 0 82 83 1 0 0 0 55 82 1 0 0 0 85 84 1 1 0 0 85 86 1 0 0 0 85 87 1 0 0 0 86 88 1 0 0 0 86 89 1 1 0 0 87 90 1 0 0 0 87 91 1 6 0 0 88 92 1 0 0 0 88 93 1 1 0 0 90 92 1 0 0 0 93 94 1 0 0 0 90 22 1 1 0 0 M CHG 1 67 -1 M END > CHEBI:142056 > beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d20:1(4E))(1-) > 2 > GM1alpha(d20:1(4E))(1-); ganglioside GM1alpha (d20:1(4E)); beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyleicosasphingosine(1-); beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyleicosasphing-4E-enine(1-); beta-D-Gal-(1->3)-[alpha-NeuAc-(2->3)]-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:1(4E))(1-) > C58H99N3O31R > 1334.410 > 1333.62625 > -1 > O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCCCC)O)NC(*)=O)[C@@H]([C@H]2O)O)CO)CO)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)O[C@H]5[C@@H]([C@@H](O)[C@H]([C@H](O5)CO)O)O)NC(C)=O > 8737242 $$$$