Accord 08271317192D 161169 0 0 0 0 0 0 0 0999 V2000 24.4093 8.1898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.8233 8.5271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.2371 8.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7481 7.6038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0705 7.6038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9955 8.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4566 7.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4566 6.5796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8707 7.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1423 9.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4966 9.0927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2803 7.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6896 7.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0989 7.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5083 7.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9176 7.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3269 7.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7362 7.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1456 7.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5548 7.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9642 7.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3735 7.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3811 6.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9724 6.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9800 5.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3910 5.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7987 5.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2097 5.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6173 5.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0284 5.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4359 5.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8471 5.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2546 5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6657 5.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0733 5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6462 8.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0556 8.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4648 8.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8742 8.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2834 8.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6928 8.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1021 8.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5115 8.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9208 8.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3301 8.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7394 8.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1487 8.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5581 8.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9674 8.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0000 10.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4636 10.1310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7098 10.3465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9514 10.1478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.5594 10.8268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3132 10.6114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9627 10.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8023 10.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3803 10.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1380 10.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0717 10.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3715 11.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6016 10.3772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8478 10.5928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0894 10.3941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6974 11.0730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4512 10.8576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1006 11.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9403 10.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5183 10.5471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6886 11.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2097 11.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5095 11.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7344 9.8457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9806 10.0613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2222 9.8626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8302 10.5415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5840 10.3262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2334 10.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0730 9.7213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6511 10.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4088 10.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3425 10.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6423 10.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9669 9.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2288 9.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6255 9.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8672 9.3143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1134 9.5298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3550 9.3311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9630 10.0100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7168 9.7947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3662 9.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2058 9.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7839 9.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9541 10.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4752 9.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7751 10.2716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0000 8.7828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2462 8.9983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4878 8.7996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0957 9.4785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8495 9.2632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4990 9.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3386 8.6583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9167 8.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6743 9.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6080 9.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9079 9.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2325 8.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4944 8.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8910 8.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1328 8.2513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3790 8.4668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6206 8.2681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2285 8.9471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9823 8.7317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6318 8.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4714 8.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0495 8.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2197 9.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7408 8.9303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0407 9.2086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3893 8.5037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7719 8.0206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4868 7.2902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7071 7.3721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3245 7.8554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9547 7.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 7.8955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0273 6.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4315 7.5615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6096 8.5857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9729 8.1829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1727 7.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4785 7.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9720 7.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2387 10.7667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6996 11.3359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9457 11.5510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9539 12.3349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4930 11.7658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2943 12.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6062 10.9963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5320 11.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4673 12.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2470 11.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7860 12.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4306 10.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5604 10.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1366 11.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7481 11.2720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9943 11.4876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2359 11.2889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8439 11.9678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5977 11.7525 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2471 11.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0868 11.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6648 11.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8351 12.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3562 11.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6560 12.2294 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 16 17 1 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 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 31 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 3 36 2 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 1 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 79 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 2 0 0 0 0 69 73 1 0 0 0 0 87 88 1 1 0 0 0 89 88 1 1 0 0 0 90 89 1 1 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 91 96 1 0 0 0 0 87 96 1 0 0 0 0 88 93 1 0 0 0 0 89 94 1 0 0 0 0 90 95 1 0 0 0 0 92 97 1 0 0 0 0 80 87 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 104109 1 0 0 0 0 109110 1 0 0 0 0 109111 2 0 0 0 0 94 98 1 0 0 0 0 112113 1 1 0 0 0 114113 1 1 0 0 0 115114 1 1 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 116121 1 0 0 0 0 112121 1 0 0 0 0 113118 1 0 0 0 0 114119 1 0 0 0 0 115120 1 0 0 0 0 117122 1 0 0 0 0 105112 1 0 0 0 0 123124 1 1 0 0 0 125124 1 1 0 0 0 126125 1 1 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 127132 1 0 0 0 0 123132 1 0 0 0 0 124129 1 0 0 0 0 125130 1 0 0 0 0 126131 1 0 0 0 0 128133 1 0 0 0 0 129134 1 0 0 0 0 134135 1 0 0 0 0 134136 2 0 0 0 0 119123 1 0 0 0 0 137138 1 1 0 0 0 139138 1 1 0 0 0 140139 1 1 0 0 0 140141 1 0 0 0 0 141142 1 0 0 0 0 141146 1 0 0 0 0 137146 1 0 0 0 0 138143 1 0 0 0 0 139144 1 0 0 0 0 140145 1 0 0 0 0 142147 1 0 0 0 0 143148 1 0 0 0 0 148149 1 0 0 0 0 148150 2 0 0 0 0 97137 1 0 0 0 0 151152 1 1 0 0 0 153152 1 1 0 0 0 154153 1 1 0 0 0 154155 1 0 0 0 0 155156 1 0 0 0 0 155160 1 0 0 0 0 151160 1 0 0 0 0 152157 1 0 0 0 0 153158 1 0 0 0 0 154159 1 0 0 0 0 156161 1 0 0 0 0 144151 1 0 0 0 0 M END > LMISSP0504BI08 > > GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) > C106H187N5O48 > 2298.23 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504] > - > > - > - > - > - > - > - > - > - > - > 44260883 > - > - > Active (generated by computational methods) > - $$$$