Ketcher 09101814372D 1 1.00000 0.00000 0 85 89 0 1 0 999 V2000 15.7905 -8.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6976 -7.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6976 -6.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5039 -8.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5711 -6.1983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8241 -6.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4446 -7.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5039 -9.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4446 -6.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2509 -8.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3182 -6.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1916 -6.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0652 -6.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9723 -6.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0652 -5.1905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8458 -6.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9723 -7.7102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9387 -4.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7193 -6.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9387 -3.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8121 -5.1905 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 24.5928 -6.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4663 -6.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3399 -6.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2469 -6.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1205 -6.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9939 -6.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8675 -6.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7411 -6.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6481 -6.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5216 -6.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3952 -6.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2686 -6.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1421 -6.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1699 -8.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1699 -9.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0436 -8.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2964 -8.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0436 -10.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2964 -10.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9170 -8.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9170 -9.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0436 -11.1707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7905 -10.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4230 -11.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4230 -12.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2964 -11.1707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5494 -11.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2964 -13.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5494 -13.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1699 -11.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1699 -12.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2964 -14.1944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0436 -13.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4565 -15.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6166 -16.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4565 -14.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7767 -15.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6166 -17.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6166 -14.1944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7767 -14.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9369 -16.1765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9369 -14.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7767 -18.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9369 -19.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7767 -17.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0969 -18.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9369 -20.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9369 -17.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0969 -17.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2570 -19.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2570 -17.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3337 -16.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2066 -15.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0795 -16.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2066 -14.6573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6539 -19.0922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5225 -18.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3997 -19.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5141 -17.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9453 -13.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5491 -10.1702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2962 -7.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8100 -5.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2654 -16.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 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 1 0 0 5 9 1 0 0 0 7 10 1 6 0 0 9 11 1 1 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 6 0 0 14 16 1 0 0 0 14 17 1 1 0 0 15 18 1 0 0 0 16 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 7 9 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 1 0 0 36 39 1 0 0 0 36 40 1 1 0 0 37 41 1 0 0 0 39 42 1 0 0 0 39 43 1 1 0 0 41 1 1 1 0 0 42 44 1 6 0 0 41 42 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 1 1 0 0 46 49 1 0 0 0 46 50 1 1 0 0 47 51 1 0 0 0 49 52 1 0 0 0 49 53 1 1 0 0 51 43 1 6 0 0 52 54 1 6 0 0 51 52 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 56 58 1 0 0 0 56 59 1 1 0 0 57 60 1 0 0 0 57 53 1 1 0 0 58 61 1 0 0 0 58 62 1 1 0 0 61 63 1 1 0 0 60 61 1 0 0 0 64 65 1 0 0 0 64 66 1 0 0 0 65 67 1 0 0 0 65 68 1 1 0 0 66 69 1 0 0 0 66 59 1 6 0 0 67 70 1 0 0 0 67 71 1 1 0 0 70 72 1 1 0 0 69 70 1 0 0 0 55 73 1 6 0 0 73 74 1 0 0 0 74 75 1 0 0 0 74 76 2 0 0 0 64 77 1 6 0 0 77 78 1 0 0 0 78 79 1 0 0 0 78 80 2 0 0 0 63 81 1 0 0 0 48 82 1 0 0 0 38 83 1 0 0 0 6 84 1 0 0 0 72 85 1 0 0 0 M END > CHEBI:35084 > iGb5Cer > 2 > isogloboside i-Forssman (d18:1(4E)); iGb5Cer; GalNAc-alpha1->3GalNAc-beta1->3Gal-alpha1->3Gal-beta1->4Glc-beta1->1'Cer > C53H92N3O28R; C53H92N3O28R > 1219.303 > 1218.58673 > 0 > O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]1O)O)CO)[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O[C@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@H]([C@@H](CO)O4)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@@H](CO)O5)O)O)NC(C)=O)NC(C)=O)O)CO)O)CO > C13926 > G02977 $$$$