Accord 08271317192D 108112 0 0 0 0 0 0 0 0999 V2000 24.2901 7.6574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5854 8.0631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.8804 7.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6976 6.9526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8827 6.9526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9951 8.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1444 6.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1444 5.7209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4397 6.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9690 8.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1925 8.7432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7297 6.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0193 6.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3089 6.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5985 6.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8882 6.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1698 8.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4594 7.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7490 8.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0386 7.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3281 8.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6179 7.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9074 8.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1971 7.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8882 5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1971 6.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4186 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6403 6.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8619 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0835 6.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3052 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1167 5.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3451 5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5735 5.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8020 5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0304 5.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2588 5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4873 5.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7157 5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9441 5.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1726 5.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4010 5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6294 5.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8578 5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0863 5.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3147 5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 5.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 5.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0000 10.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3555 9.9902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.4496 10.2492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5382 10.0104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0671 10.8263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9730 10.5675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5517 10.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5607 9.8406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8519 10.1943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5607 10.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8844 10.8061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0431 11.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9162 10.2861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0103 10.5451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0990 10.3063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6278 11.1222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5337 10.8634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1124 11.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1214 10.1365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4127 10.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6172 11.6529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4452 11.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6038 11.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6194 10.5894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8774 10.0088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5349 9.1311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5979 9.2295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3397 9.8103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8954 9.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2732 9.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9826 8.6840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1623 9.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6824 10.6880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9172 10.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0406 7.8411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1348 8.1002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2234 7.8614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7523 8.6773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6581 8.4185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2369 8.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2458 7.6916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5371 8.0453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7417 9.0791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5696 8.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7282 8.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1183 7.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4330 7.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7080 7.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5951 7.2025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6892 7.4615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7779 7.2227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3067 8.0386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2126 7.7798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7913 8.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8003 7.0529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0916 7.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2961 8.5693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1241 8.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2827 8.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 5 1 6 0 0 0 1 4 1 1 0 0 0 6 1 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 5 1 0 0 0 0 2 10 1 1 0 0 0 2 11 1 6 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 16 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 25 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 6 50 1 0 0 0 0 51 52 1 1 0 0 0 53 52 1 1 0 0 0 54 53 1 1 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 60 1 0 0 0 0 51 60 1 0 0 0 0 52 57 1 0 0 0 0 53 58 1 0 0 0 0 54 59 1 0 0 0 0 56 61 1 0 0 0 0 50 51 1 0 0 0 0 62 63 1 1 0 0 0 64 63 1 1 0 0 0 65 64 1 1 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 71 1 0 0 0 0 62 71 1 0 0 0 0 63 68 1 0 0 0 0 64 69 1 0 0 0 0 65 70 1 0 0 0 0 67 72 1 0 0 0 0 59 62 1 0 0 0 0 73 74 1 1 0 0 0 75 74 1 1 0 0 0 76 75 1 1 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 82 1 0 0 0 0 73 82 1 0 0 0 0 74 79 1 0 0 0 0 75 80 1 0 0 0 0 76 81 1 0 0 0 0 78 83 1 0 0 0 0 69 73 1 0 0 0 0 84 85 1 1 0 0 0 86 85 1 1 0 0 0 87 86 1 1 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 88 93 1 0 0 0 0 84 93 1 0 0 0 0 85 90 1 0 0 0 0 86 91 1 0 0 0 0 87 92 1 0 0 0 0 89 94 1 0 0 0 0 90 95 1 0 0 0 0 95 96 1 0 0 0 0 95 97 2 0 0 0 0 80 84 1 0 0 0 0 98 99 1 1 0 0 0 100 99 1 1 0 0 0 101100 1 1 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 102107 1 0 0 0 0 98107 1 0 0 0 0 99104 1 0 0 0 0 100105 1 0 0 0 0 101106 1 0 0 0 0 103108 1 0 0 0 0 91 98 1 0 0 0 0 M END > LMISSP0505DB08 > > Galbeta1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) > C76H138N2O28 > 1526.94 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505] > - > > - > - > - > - > - > - > - > - > - > 44261587 > - > - > Active (generated by computational methods) > - $$$$