Ketcher 08301813182D 1 1.00000 0.00000 0 114120 0 1 0 999 V2000 13.4550 -11.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7020 -9.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4550 -12.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2820 -10.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5951 -11.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7020 -8.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3151 -12.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1419 -11.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9081 -7.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5619 -7.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1419 -12.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3151 -13.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9690 -10.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9081 -6.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0481 -8.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5619 -6.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3889 -8.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9690 -12.5169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4882 -13.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1751 -13.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7020 -6.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0481 -6.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1879 -8.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3889 -6.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8289 -12.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6611 -13.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4882 -14.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1879 -9.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3280 -8.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2159 -6.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8289 -11.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6560 -12.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6611 -15.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3280 -10.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0481 -10.4661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4680 -8.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2159 -5.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0759 -6.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4680 -9.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3280 -11.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0481 -11.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6079 -8.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0759 -4.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3889 -4.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9028 -6.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0427 -7.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6079 -10.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9081 -11.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1879 -11.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9028 -5.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7629 -6.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7629 -4.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6228 -5.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4166 -4.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2768 -5.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4166 -3.6190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1368 -4.5782 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 19.3097 -6.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3718 -2.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5411 -2.1585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2311 -2.1416 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 11.9004 -10.6314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3304 -12.2853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1751 -13.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5289 -5.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1879 -7.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7810 -9.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4680 -11.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6079 -11.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7480 -11.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7480 -12.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6079 -13.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4680 -12.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8879 -11.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9209 -13.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6079 -14.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3280 -13.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0278 -11.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1720 -15.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3288 -16.0906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0314 -16.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9744 -15.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3286 -17.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0477 -17.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9582 -14.1286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8625 -15.6055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1879 -17.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8784 -17.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4665 -17.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5823 -17.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 -17.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -17.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3251 -18.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5326 -18.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5013 -16.1524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1875 -18.5726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0756 -19.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0587 -20.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9354 -18.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 -13.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 -14.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2008 -13.4761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2008 -15.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7499 -15.3068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 -13.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 -14.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2008 -16.4201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 -15.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 -13.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 -15.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 -14.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5262 -15.5413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 -14.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6560 -13.4761 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 0 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 59 60 2 0 0 0 59 61 1 0 0 0 5 62 1 0 0 0 5 63 2 0 0 0 7 64 1 1 0 0 44 65 1 0 0 0 22 66 1 0 0 0 42 67 1 0 0 0 68 40 1 1 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 68 73 1 0 0 0 70 74 1 1 0 0 71 75 1 1 0 0 72 76 1 1 0 0 73 77 1 6 0 0 74 78 1 0 0 0 79 80 1 0 0 0 79 76 1 6 0 0 79 81 1 0 0 0 79 82 1 1 0 0 80 83 1 0 0 0 81 84 1 0 0 0 82 85 1 0 0 0 82 86 2 0 0 0 83 87 1 0 0 0 84 88 1 6 0 0 84 87 1 0 0 0 83 89 1 0 0 0 89 90 1 0 0 0 90 91 1 0 0 0 91 92 1 0 0 0 83 93 1 1 0 0 89 94 1 6 0 0 90 95 1 1 0 0 87 96 1 1 0 0 96 97 1 0 0 0 97 98 1 0 0 0 97 99 2 0 0 0 100101 1 0 0 0 100102 1 0 0 0 101103 1 0 0 0 101104 1 6 0 0 102105 1 0 0 0 103106 1 0 0 0 103107 1 1 0 0 104108 1 0 0 0 105109 1 1 0 0 106110 1 1 0 0 108111 1 0 0 0 108112 2 0 0 0 105106 1 0 0 0 109113 1 0 0 0 100 75 1 1 0 0 32114 1 0 0 0 M CHG 2 62 -1 85 -1 M RGP 2 57 1 61 2 M END > CHEBI:142013 > N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-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(2-) > 2 > ganglioside GalNAc-GD1a(NeuAc/NeuGc); GalNAc-GD1a(NeuAc/NeuGc)(2-); beta-D-GalNAc-(1->4)-[alpha-NeuAc-(2->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(2-) > C60H95N5O45R2 > 1606.405 > 1605.52991 > -2 > [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](*)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[C@@H]5O[C@@H]([C@@H]([C@@H]([C@H]5O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O[C@H]7[C@@H]([C@H]([C@@H](O)[C@H](O7)CO)O)NC(C)=O)CO)NC(C)=O)(O[C@]([C@H](NC(=O)CO)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O > LMSP0601BX00 > 8575436 $$$$