Ketcher 08271911162D 1 1.00000 0.00000 0 108114 0 1 0 999 V2000 11.2188 -25.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0891 -22.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0891 -23.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2189 -22.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2189 -24.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3487 -22.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3487 -23.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9594 -22.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9594 -24.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4786 -24.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4786 -22.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6084 -22.7114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8296 -19.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8296 -20.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9594 -19.1944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9594 -21.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0891 -19.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0891 -20.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6998 -19.1944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6998 -21.2040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2190 -21.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2190 -19.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3488 -19.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6998 -22.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5699 -22.7114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8296 -22.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5700 -16.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5700 -17.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6998 -16.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6998 -18.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8296 -16.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8296 -17.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4403 -16.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4403 -18.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9595 -18.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9595 -16.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0893 -16.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0509 -14.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0509 -15.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1806 -14.1704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1806 -16.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3105 -14.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3105 -15.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9211 -14.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9211 -16.1800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1806 -17.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4403 -14.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5700 -14.6728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9211 -17.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7913 -17.6872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5471 -17.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9427 -19.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9475 -19.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4403 -19.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4499 -19.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9427 -20.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9475 -20.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3410 -18.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4547 -19.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4499 -21.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4404 -21.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7914 -11.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7914 -12.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9211 -11.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9211 -13.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0509 -11.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0509 -12.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6615 -11.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6615 -13.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1807 -13.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1807 -11.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3105 -11.6584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2722 -9.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2722 -10.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4020 -9.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4020 -11.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5317 -9.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5317 -10.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1424 -9.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1424 -11.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4020 -12.1606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6615 -9.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7914 -9.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0125 -9.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8827 -9.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7530 -9.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6232 -9.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4934 -9.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3635 -9.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2338 -9.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8827 -8.1414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7530 -7.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7530 -6.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6231 -8.1414 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 27.7530 -10.6534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1040 -9.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9742 -9.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9742 -10.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1040 -11.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1039 -12.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2338 -12.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2338 -13.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3634 -14.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3634 -15.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4933 -15.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4932 -16.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2740 -17.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2121 -16.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 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 0 0 0 6 7 1 0 0 0 2 8 1 1 0 0 3 9 1 6 0 0 5 1 1 1 0 0 7 10 1 1 0 0 6 11 1 1 0 0 12 11 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 13 19 1 6 0 0 14 20 1 6 0 0 16 8 1 1 0 0 18 21 1 1 0 0 17 22 1 1 0 0 23 22 1 0 0 0 25 24 2 0 0 0 26 24 1 0 0 0 20 24 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 29 31 1 0 0 0 30 32 1 0 0 0 31 32 1 0 0 0 27 33 1 1 0 0 28 34 1 6 0 0 30 19 1 1 0 0 32 35 1 1 0 0 31 36 1 1 0 0 37 36 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 39 41 1 0 0 0 40 42 1 0 0 0 41 43 1 0 0 0 42 43 1 0 0 0 38 44 1 1 0 0 39 45 1 6 0 0 41 46 1 1 0 0 43 33 1 6 0 0 42 47 1 1 0 0 48 47 1 0 0 0 50 49 2 0 0 0 51 49 1 0 0 0 45 49 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 53 55 1 0 0 0 54 56 1 0 0 0 55 57 1 0 0 0 56 57 1 0 0 0 52 34 1 1 0 0 53 58 1 1 0 0 55 59 1 6 0 0 57 60 1 6 0 0 56 61 1 6 0 0 62 63 1 0 0 0 62 64 1 0 0 0 63 65 1 0 0 0 64 66 1 0 0 0 65 67 1 0 0 0 66 67 1 0 0 0 62 68 1 1 0 0 63 69 1 6 0 0 65 44 1 1 0 0 67 70 1 1 0 0 66 71 1 1 0 0 72 71 1 0 0 0 73 74 1 0 0 0 73 75 1 0 0 0 74 76 1 0 0 0 75 77 1 0 0 0 76 78 1 0 0 0 77 78 1 0 0 0 73 79 1 1 0 0 74 80 1 6 0 0 76 81 1 1 0 0 78 68 1 6 0 0 77 82 1 1 0 0 83 82 1 0 0 0 79 84 1 0 0 0 84 85 1 0 0 0 85 86 1 0 0 0 86 87 1 0 0 0 87 88 2 0 0 0 88 89 1 0 0 0 89 90 1 0 0 0 85 91 1 6 0 0 91 92 1 0 0 0 92 93 2 0 0 0 92 94 1 0 0 0 86 95 1 1 0 0 90 96 1 0 0 0 96 97 1 0 0 0 97 98 1 0 0 0 98 99 1 0 0 0 99100 1 0 0 0 100101 1 0 0 0 101102 1 0 0 0 102103 1 0 0 0 103104 1 0 0 0 104105 1 0 0 0 105106 1 0 0 0 107108 1 0 0 0 106107 1 0 0 0 M END > CHEBI:144652 > beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d20:1(4E)) > 2 > blood antigen group type II galactosyl-A(d20:1(4E)); beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-icosasphingosine; beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-eicosasphing-4-enine; beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:1(4E)); a neolactoside IV(3)-alpha-[Gal-beta-(1->3)-GalNAc],IV(2)-alpha-Fuc-nLc4Cer(d20:1(4E)) > C67H116N3O37R > 1555.639 > 1554.72877 > 0 > O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCCCC)O)NC(=O)*)O)O)O)NC(=O)C)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O > 3654659 $$$$