Accord 08271317192D 111116 0 0 0 0 0 0 0 0999 V2000 22.6555 7.7956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.9119 8.2236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1681 7.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0854 7.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2256 7.0519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3994 8.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4466 6.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4466 5.7523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7031 7.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3167 8.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4974 8.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9539 6.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2044 7.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4549 6.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7053 7.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9559 6.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4183 8.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6687 7.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9192 8.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1697 7.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4200 8.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6707 7.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9210 8.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1715 7.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9559 5.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1715 7.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3502 6.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5290 7.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7077 6.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8864 7.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0651 6.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1418 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3277 5.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5136 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6995 5.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8854 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0713 5.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2572 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4431 5.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4045 10.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7244 10.2569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.7687 10.5302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8071 10.2782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.3100 11.1391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.2657 10.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8213 11.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8859 10.0991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0829 10.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7757 10.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2275 11.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3397 11.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0956 10.5691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1398 10.8424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1782 10.5904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6811 11.4513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6369 11.1782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1924 11.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2570 10.4113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4541 10.7845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6699 12.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5986 11.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7109 11.7829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4602 9.8952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5044 10.1685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5428 9.9165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0457 10.7774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0015 10.5043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5570 10.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6216 9.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8187 10.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5114 10.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9632 10.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0754 11.1091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4870 9.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8191 9.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0541 9.5276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8313 10.2074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8756 10.4807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9139 10.2287 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4169 11.0896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3726 10.8165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9282 11.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9927 10.0496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1898 10.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4057 11.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3343 11.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4466 11.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1959 9.5335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2401 9.8068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2785 9.5548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7814 10.4157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7372 10.1426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2927 10.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3573 9.3757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 9.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7702 10.8396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6989 10.3945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8112 10.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2228 9.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5548 8.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7898 9.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4696 10.0496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4786 9.1865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6485 8.9497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8748 8.2165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0458 9.1861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6440 8.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9340 9.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4949 8.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1651 7.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8759 9.4230 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 6 40 1 0 0 0 0 41 42 1 1 0 0 0 43 42 1 1 0 0 0 44 43 1 1 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 50 1 0 0 0 0 41 50 1 0 0 0 0 42 47 1 0 0 0 0 43 48 1 0 0 0 0 44 49 1 0 0 0 0 46 51 1 0 0 0 0 40 41 1 0 0 0 0 52 53 1 1 0 0 0 54 53 1 1 0 0 0 55 54 1 1 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 61 1 0 0 0 0 52 61 1 0 0 0 0 53 58 1 0 0 0 0 54 59 1 0 0 0 0 55 60 1 0 0 0 0 57 62 1 0 0 0 0 49 52 1 0 0 0 0 63 64 1 1 0 0 0 65 64 1 1 0 0 0 66 65 1 1 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 72 1 0 0 0 0 63 72 1 0 0 0 0 64 69 1 0 0 0 0 65 70 1 0 0 0 0 66 71 1 0 0 0 0 68 73 1 0 0 0 0 69 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 2 0 0 0 0 59 63 1 0 0 0 0 77 78 1 1 0 0 0 79 78 1 1 0 0 0 80 79 1 1 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 86 1 0 0 0 0 77 86 1 0 0 0 0 78 83 1 0 0 0 0 79 84 1 0 0 0 0 80 85 1 0 0 0 0 82 87 1 0 0 0 0 71 77 1 0 0 0 0 88 89 1 1 0 0 0 90 89 1 1 0 0 0 91 90 1 1 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 92 97 1 0 0 0 0 88 97 1 0 0 0 0 89 94 1 0 0 0 0 90 95 1 0 0 0 0 91 96 1 0 0 0 0 93 98 1 0 0 0 0 94 99 1 0 0 0 0 99100 1 0 0 0 0 99101 2 0 0 0 0 84 88 1 0 0 0 0 102103 1 1 0 0 0 103104 1 1 0 0 0 105104 1 1 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 106111 1 0 0 0 0 103108 1 0 0 0 0 104109 1 0 0 0 0 105110 1 0 0 0 0 102111 1 0 0 0 0 83102 1 0 0 0 0 M END > LMSP0505AF01 > > GalNAcbeta1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) > C74H133N3O32 > 1575.89 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505] > - > > - > - > - > - > - > - > - > - > - > 44261012 > - > - > Active (generated by computational methods) > - $$$$