Ketcher 08271817162D 1 1.00000 0.00000 0 106111 0 1 0 999 V2000 13.5950 -11.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8237 -9.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5950 -12.2127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4307 -10.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7261 -11.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8237 -8.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4641 -12.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2995 -11.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0216 -8.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6926 -8.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2995 -12.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4641 -13.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1352 -10.7087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0216 -7.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1526 -8.5362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6926 -7.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5283 -8.5697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1352 -12.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6285 -14.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3331 -14.1177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8237 -6.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1526 -6.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2835 -9.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5283 -6.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0040 -12.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7929 -13.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6285 -15.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2835 -10.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4147 -8.5697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3638 -6.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0040 -11.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8397 -12.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7929 -15.5883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4147 -10.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1526 -10.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5457 -9.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3638 -5.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2328 -6.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5457 -10.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4147 -11.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1526 -11.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6766 -8.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2328 -4.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5283 -4.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0683 -6.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1993 -7.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6766 -10.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0216 -12.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2835 -12.0790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0683 -5.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9373 -6.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9373 -4.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8062 -5.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6083 -4.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4774 -5.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6083 -3.6566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3464 -4.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5107 -6.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5630 -2.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2152 -5.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7236 -2.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4312 -2.1639 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 22.0843 -4.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9533 -5.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8221 -4.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6912 -5.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7327 -6.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8771 -6.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9026 -7.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0765 -8.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1018 -9.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2463 -9.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2718 -10.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4456 -11.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4871 -12.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0243 -10.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4588 -12.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3331 -13.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6593 -5.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2835 -7.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8412 -9.1378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5457 -12.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6766 -11.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8078 -12.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8078 -13.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6766 -13.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5457 -13.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9388 -11.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9721 -13.5830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6766 -14.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4147 -13.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0697 -12.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 -14.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 -15.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 -13.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 -15.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 -15.4661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 -14.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 -15.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 -16.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7528 -15.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 -13.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 -15.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8051 -14.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5941 -15.7030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 -14.1846 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 57 60 1 0 0 0 59 61 2 0 0 0 59 62 1 0 0 0 60 63 1 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 67 68 1 0 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 73 74 1 0 0 0 74 75 1 0 0 0 5 76 1 0 0 0 5 77 2 0 0 0 7 78 1 1 0 0 44 79 1 0 0 0 22 80 1 0 0 0 42 81 1 0 0 0 82 40 1 1 0 0 82 83 1 0 0 0 83 84 1 0 0 0 84 85 1 0 0 0 85 86 1 0 0 0 86 87 1 0 0 0 82 87 1 0 0 0 84 88 1 1 0 0 85 89 1 1 0 0 86 90 1 1 0 0 87 91 1 6 0 0 88 92 1 0 0 0 93 94 1 0 0 0 93 95 1 0 0 0 94 96 1 0 0 0 94 97 1 6 0 0 95 98 1 0 0 0 96 99 1 0 0 0 96100 1 1 0 0 97101 1 0 0 0 98102 1 1 0 0 99103 1 1 0 0 101104 1 0 0 0 101105 2 0 0 0 98 99 1 0 0 0 102106 1 0 0 0 93 89 1 1 0 0 M CHG 1 76 -1 M END > CHEBI:141807 > N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d18:0)(1-) > 2 > N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine(1-); ganglioside GalNAc-GM1 (d18:0); GalNAc-GM1(d18:0)(1-); beta-D-GalNAc-(1->4)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:0)(1-) > C64H110N4O36R > 1511.566 > 1510.68998 > -1 > [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](CCCCCCCCCCCCCCC)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)O[C@H]6[C@@H]([C@H]([C@@H](O)[C@H](O6)CO)O)NC(C)=O)CO)NC(C)=O)(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O $$$$