Ketcher 08221810452D 1 1.00000 0.00000 0 120126 0 1 0 999 V2000 13.7293 -9.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7293 -10.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5459 -8.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5911 -10.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3906 -9.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4075 -10.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2073 -8.5824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5797 -11.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7349 -12.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7406 -13.0879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4526 -11.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4864 -12.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8450 -11.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2691 -10.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1422 -10.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0207 -10.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1254 -9.0274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0004 -12.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7575 -14.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7575 -15.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5741 -13.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6193 -15.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4190 -14.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4357 -15.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2355 -13.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6079 -16.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7631 -17.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8563 -16.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9837 -17.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4809 -15.9882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5146 -17.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7519 -18.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2975 -15.4981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1703 -14.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0488 -15.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1534 -13.9889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7719 -14.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2652 -13.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2933 -14.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7687 -19.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7689 -19.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5852 -18.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6305 -20.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4304 -18.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4471 -19.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2467 -18.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6193 -21.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7746 -21.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8678 -21.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9951 -21.9859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4922 -20.9218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5261 -21.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7633 -22.9547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3091 -20.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1818 -19.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0603 -20.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1649 -18.9225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7832 -19.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2764 -18.1789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3046 -19.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7277 -8.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5803 -7.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8733 -7.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9399 -7.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9399 -6.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1388 -6.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7743 -6.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1388 -5.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2710 -6.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7743 -5.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6087 -6.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9399 -4.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2710 -4.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4032 -7.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6087 -4.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4032 -8.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5354 -6.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4432 -4.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5354 -8.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2710 -8.9340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 -7.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4432 -3.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3109 -4.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 -8.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5354 -9.8686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2710 -9.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 -6.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3109 -2.9929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6087 -2.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1454 -4.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2777 -5.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 -8.9340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1388 -10.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4032 -10.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1454 -3.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0133 -4.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0133 -2.9929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7408 -3.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4032 -5.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9654 -7.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8665 -12.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8665 -11.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 -11.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7009 -11.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 -10.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1642 -11.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7009 -10.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8665 -9.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1642 -9.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6021 -11.8378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1642 -8.9005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8670 -3.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6552 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4759 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6552 -2.0403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3299 -2.9599 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 18.5090 -4.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6438 -1.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8451 -0.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5219 -0.6456 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 7 1 6 0 0 5 6 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 9 10 1 6 0 0 4 11 1 1 0 0 8 12 1 6 0 0 9 13 1 0 0 0 6 14 1 1 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 13 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 22 24 1 0 0 0 23 25 1 6 0 0 23 24 1 0 0 0 22 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 22 30 1 1 0 0 26 31 1 6 0 0 27 32 1 6 0 0 24 33 1 1 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 36 2 0 0 0 19 37 1 1 0 0 19 10 1 6 0 0 37 38 2 0 0 0 37 39 1 0 0 0 40 41 1 0 0 0 40 42 1 0 0 0 41 43 1 0 0 0 42 44 1 0 0 0 43 45 1 0 0 0 44 46 1 6 0 0 44 45 1 0 0 0 43 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 43 51 1 1 0 0 47 52 1 6 0 0 48 53 1 6 0 0 45 54 1 1 0 0 54 55 1 0 0 0 55 56 1 0 0 0 55 57 2 0 0 0 40 58 1 1 0 0 40 32 1 6 0 0 58 59 2 0 0 0 58 60 1 0 0 0 1 61 1 1 0 0 61 62 1 0 0 0 61 63 2 0 0 0 65 64 1 1 0 0 65 66 1 0 0 0 65 67 1 0 0 0 66 68 1 0 0 0 66 69 1 1 0 0 67 70 1 0 0 0 67 71 1 6 0 0 68 72 1 0 0 0 68 73 1 1 0 0 74 69 1 1 0 0 70 75 1 1 0 0 74 76 1 0 0 0 74 77 1 0 0 0 78 75 1 6 0 0 76 79 1 0 0 0 76 80 1 6 0 0 77 81 1 0 0 0 78 82 1 0 0 0 78 83 1 0 0 0 79 84 1 0 0 0 79 85 1 1 0 0 80 86 1 0 0 0 81 87 1 1 0 0 82 88 1 0 0 0 82 89 1 1 0 0 83 90 1 0 0 0 83 91 1 1 0 0 84 92 1 1 0 0 86 93 1 0 0 0 86 94 2 0 0 0 88 95 1 0 0 0 90 96 1 6 0 0 95 97 1 1 0 0 70 72 1 0 0 0 81 84 1 0 0 0 90 95 1 0 0 0 89 98 1 0 0 0 73 99 1 0 0 0 87100 1 0 0 0 102101 1 1 0 0 102103 1 0 0 0 102104 1 0 0 0 103105 1 0 0 0 103106 1 1 0 0 104107 1 0 0 0 105108 1 0 0 0 105109 1 1 0 0 107 85 1 1 0 0 107108 1 0 0 0 104110 1 6 0 0 109111 1 0 0 0 97112 1 0 0 0 112113 1 0 0 0 113114 1 0 0 0 113115 1 6 0 0 114116 1 0 0 0 114117 1 1 0 0 115118 1 0 0 0 118119 2 0 0 0 118120 1 0 0 0 1 64 1 6 0 0 M CHG 3 39 -1 60 -1 62 -1 M RGP 2 116 1 120 2 M END > CHEBI:141743 > beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(3-) > 2 > GT1c Cer(3-); beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuAc-(2->8)-alpha-NeuAc-(2->8)-alpha-NeuAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer (3-); a ganglioside GT1c > C63H98N5O47R2 > 1677.460 > 1676.54321 > -3 > [C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@H](O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])O)[H])C(=O)[O-])CO)O)[H])(C([O-])=O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]5O)O)CO)CO)O[C@H]6[C@@H]([C@H]([C@@H](O)[C@H](O6)CO)O[C@H]7[C@@H]([C@@H](O)[C@H]([C@H](O7)CO)O)O)NC(C)=O $$$$