Accord 08271317192D 161169 0 0 0 0 0 0 0 0999 V2000 24.4089 7.2033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.8222 7.5410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.2353 7.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7482 6.6164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0697 6.6164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9960 7.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4550 6.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4550 5.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8683 6.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1416 8.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4951 8.1073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2771 6.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6857 6.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0942 6.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5027 6.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9114 6.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6435 7.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0521 7.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4606 7.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8691 7.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2776 7.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6863 7.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0947 7.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5033 7.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9114 5.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5033 6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8552 6.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2072 6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5591 6.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9110 6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2629 6.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2690 5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6265 5.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9841 5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3417 5.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6993 5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0569 5.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4145 5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7721 5.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1297 5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4873 5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8449 5.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2025 5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5601 5.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9177 5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2753 5.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6329 5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9904 5.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3480 5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0000 9.3519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4634 9.1455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7092 9.3612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9503 9.1624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.5581 9.8417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3123 9.6262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9616 9.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8016 9.0210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3789 9.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1365 9.5983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0712 9.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3707 10.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5998 9.3919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8456 9.6075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0868 9.4087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6946 10.0880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4487 9.8726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0980 10.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9381 9.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5154 9.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6857 10.5299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2076 10.0713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5071 10.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7311 8.8601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9769 9.0758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2181 8.8770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8258 9.5563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5800 9.3408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2293 9.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0693 8.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6467 9.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4042 9.3129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3389 9.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6384 9.8180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9632 8.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2252 8.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6215 8.5701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8675 9.1065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1133 9.3221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3545 9.1233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9623 9.8026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7165 9.5871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3657 9.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2058 8.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7831 9.2765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9534 10.2445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4754 9.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7748 10.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9988 8.5747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2446 8.7904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4858 8.5915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0935 9.2709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8477 9.0554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4970 9.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3371 8.4502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9144 8.7447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6719 9.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6066 9.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9061 9.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2309 8.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4929 8.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8892 8.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1352 8.8211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3810 9.0367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6222 8.8379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2300 9.5172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9842 9.3017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6335 9.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4735 8.6966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0508 8.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2211 9.9591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7431 9.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0425 9.7789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3903 9.0736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7725 8.5902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4874 7.8595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7072 7.9414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3249 8.4249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9549 8.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1021 8.4651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0276 7.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4314 8.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6102 9.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 8.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1736 8.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4795 8.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9728 8.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2382 10.5597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6988 11.1292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9445 11.3444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9526 12.1288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4921 11.5594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2933 11.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6053 10.7894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5306 11.7671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4658 12.1339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2464 11.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7853 11.9404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4296 10.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5595 10.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1355 10.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9291 11.9275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3897 12.4970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6354 12.7122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6436 13.4966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1830 12.9271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9842 13.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2962 12.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2215 13.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8609 13.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9374 12.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4762 13.3082 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 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 81 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 106112 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 145151 1 0 0 0 0 M END > LMISSP0505EM08 > > GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) > C106H187N5O48 > 2298.23 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505] > - > > - > - > - > - > - > - > - > - > - > 44261827 > - > - > Active (generated by computational methods) > - $$$$