Ketcher 08171811352D 1 1.00000 0.00000 0 113118 0 0 0 999 V2000 17.7287 -13.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7287 -12.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9212 -11.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5697 -11.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9212 -10.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0467 -12.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5697 -10.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4107 -12.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7287 -10.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0467 -10.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1720 -12.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4107 -10.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1720 -13.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2973 -12.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2517 -9.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2973 -14.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0467 -14.2637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4227 -12.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2517 -8.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1264 -10.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4227 -13.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2973 -15.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0467 -15.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5480 -12.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1264 -8.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4107 -8.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9674 -9.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0927 -11.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5480 -14.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9212 -15.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1720 -15.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9674 -8.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8422 -10.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8422 -8.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7168 -8.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5242 -8.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3652 -8.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5242 -7.3337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2398 -8.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3988 -9.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5124 -6.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1146 -8.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6942 -5.8321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4120 -5.9046 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 27.9891 -8.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8639 -8.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7384 -8.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6131 -8.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6363 -9.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7565 -10.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7455 -11.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8947 -11.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8837 -12.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0039 -13.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9928 -14.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1421 -14.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1652 -15.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5361 -8.7802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1720 -10.7986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7069 -12.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5725 -18.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7315 -18.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6153 -18.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5725 -19.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4135 -19.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8567 -18.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6153 -17.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7315 -20.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2545 -18.9061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4135 -20.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8567 -19.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7407 -16.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4563 -16.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7315 -21.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7407 -15.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8997 -17.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4563 -15.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6153 -15.2392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8997 -15.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9822 -18.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9822 -17.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0739 -16.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9822 -19.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0739 -18.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8567 -16.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9822 -20.4536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9822 -21.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0739 -22.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8567 -22.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3647 -17.1905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8997 -14.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8567 -15.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1991 -16.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 -15.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1991 -17.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4835 -16.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 -17.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4835 -17.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 -18.8389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 -15.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 -14.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 -14.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 -13.2545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 -16.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 -16.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4835 -14.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 -17.8633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 -18.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 -19.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4835 -19.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7037 -15.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7129 -15.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1991 -14.6337 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 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 38 1 6 0 0 37 39 1 0 0 0 37 40 1 1 0 0 38 41 1 0 0 0 39 42 1 0 0 0 41 43 2 0 0 0 41 44 1 0 0 0 42 45 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 55 56 1 0 0 0 56 57 1 0 0 0 26 58 1 0 0 0 10 59 1 0 0 0 24 60 1 0 0 0 61 62 1 0 0 0 61 63 1 6 0 0 61 64 1 0 0 0 61 65 1 1 0 0 62 66 1 0 0 0 67 63 1 1 0 0 64 68 1 0 0 0 65 69 1 0 0 0 65 70 2 0 0 0 66 71 1 0 0 0 67 72 1 0 0 0 67 73 1 0 0 0 68 74 1 6 0 0 72 75 1 0 0 0 72 76 1 1 0 0 73 77 1 0 0 0 75 78 1 0 0 0 75 79 1 1 0 0 77 22 1 1 0 0 68 71 1 0 0 0 77 78 1 0 0 0 66 80 1 0 0 0 80 81 1 0 0 0 81 82 1 6 0 0 66 83 1 1 0 0 80 84 1 6 0 0 81 85 1 0 0 0 71 86 1 1 0 0 86 87 1 0 0 0 87 88 1 0 0 0 87 89 2 0 0 0 73 90 1 6 0 0 79 91 1 0 0 0 85 92 1 0 0 0 93 94 1 0 0 0 93 95 1 0 0 0 94 96 1 0 0 0 95 97 1 0 0 0 96 98 1 0 0 0 97 99 1 6 0 0 97 98 1 0 0 0 96100 1 0 0 0 100101 1 0 0 0 101102 1 0 0 0 102103 1 0 0 0 96104 1 1 0 0 100105 1 6 0 0 101106 1 1 0 0 98107 1 1 0 0 107108 1 0 0 0 108109 1 0 0 0 108110 2 0 0 0 93111 1 1 0 0 93 82 1 6 0 0 111112 2 0 0 0 111113 1 0 0 0 M CHG 2 69 -1 113 -1 M END > CHEBI:141655 > N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d18:0)(2-) > 2 > N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine(2-); GD1c(d18:0)(2-); ganglioside GD1c (d18:0); alpha-NeuAc-(2->8)-alpha-NeuAc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:0)(2-) > C67H113N4O39R > 1598.620 > 1597.69819 > -2 > 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](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)O[C@H]4[C@@H]([C@@H](O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@H](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-])CO)O)[H])C([O-])=O)[C@H]([C@H](O4)CO)O)O)NC(C)=O $$$$