Ketcher 08311819252D 1 1.00000 0.00000 0 92 96 0 1 0 999 V2000 11.0408 -10.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0408 -9.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2309 -9.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8845 -9.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2309 -8.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3535 -9.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8845 -8.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 -9.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0408 -7.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3535 -7.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4759 -10.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 -7.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4759 -11.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5986 -9.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5719 -7.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5986 -11.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3535 -11.9331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7211 -10.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5719 -6.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4493 -7.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7211 -11.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5986 -12.8780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3535 -12.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 -9.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4493 -5.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7282 -5.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2930 -7.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4156 -8.8959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 -11.9331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2309 -13.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4759 -13.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2930 -6.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1704 -7.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1704 -5.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8508 -6.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4759 -8.4570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -10.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6773 -5.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5542 -6.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8006 -6.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4310 -5.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9239 -5.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3078 -6.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0471 -6.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1843 -5.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0613 -6.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0616 -7.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1849 -7.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1851 -8.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3085 -9.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3086 -10.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4319 -11.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4323 -12.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5554 -12.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5557 -13.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8006 -7.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9237 -4.9475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8001 -3.4285 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 17.9233 -3.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0465 -3.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1162 -9.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6224 -9.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -9.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 -10.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1162 -8.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6311 -9.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 -11.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 -10.7332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -8.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 -9.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6561 -7.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6685 -7.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2084 -6.3797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 -7.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1162 -6.3797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2084 -8.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6311 -7.2909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -7.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -6.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -8.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2209 -8.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9113 -15.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9113 -14.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1013 -14.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7550 -14.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1013 -13.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2239 -14.8354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7550 -13.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5986 -14.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9113 -12.8780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2239 -12.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3464 -13.4179 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 83 82 1 1 0 0 83 84 1 0 0 0 83 85 1 0 0 0 84 86 1 0 0 0 84 87 1 1 0 0 85 88 1 0 0 0 85 89 1 6 0 0 86 90 1 0 0 0 86 91 1 1 0 0 88 90 1 0 0 0 91 92 1 0 0 0 88 22 1 1 0 0 M CHG 1 67 -1 M END > CHEBI:142051 > 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(d18:1(4E))(1-) > 2 > GM1alpha(d18:1(4E))(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-acylsphingosine(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-acylsphing-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(d18:1(4E))(1-); a ganglioside GM1-alpha (d18:1(4E)) > C56H95N3O31R > 1306.357 > 1305.59495 > -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/CCCCCCCCCCCCC)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 $$$$