Accord 08271317192D 171180 0 0 0 0 0 0 0 0999 V2000 24.4092 8.1894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.8232 8.5267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.2370 8.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7481 7.6033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0705 7.6033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9955 8.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4565 7.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4565 6.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8705 7.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1423 9.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4965 9.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2801 7.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6893 7.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0986 7.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5079 7.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9172 7.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3265 7.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7358 7.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1451 7.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5543 7.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9636 7.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3729 7.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3805 6.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9718 6.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9794 5.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3904 5.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7980 5.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2090 5.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6165 5.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0276 5.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4350 5.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8462 5.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2536 5.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 5.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0722 5.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6460 8.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0553 8.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4645 8.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8738 8.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2831 8.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6924 8.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1017 8.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5110 8.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9203 8.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3296 8.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7388 8.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1480 8.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5574 8.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9666 8.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0000 10.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4636 10.1307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7098 10.3463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9513 10.1475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.5592 10.8265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3131 10.6112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9625 10.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8022 10.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3801 10.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1378 10.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0716 10.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3714 11.0881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6014 10.3770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8475 10.5925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0891 10.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6970 11.0728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4508 10.8574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1003 11.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9399 10.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5179 10.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6882 11.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2094 11.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5092 11.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7339 9.8454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9801 10.0610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2216 9.8623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8296 10.5413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5834 10.3259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2328 10.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0725 9.7210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6505 10.0153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4081 10.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3420 10.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6417 10.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9664 9.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2283 9.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6249 9.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8665 9.3139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1127 9.5295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3542 9.3307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9621 10.0097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7160 9.7943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3654 9.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2051 9.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7830 9.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9533 10.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4745 9.9930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7743 10.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9991 8.7824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2452 8.9979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4868 8.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0947 9.4782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8485 9.2628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4980 9.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3377 8.6579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9156 8.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6732 9.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6071 9.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9069 9.7398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2315 8.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4935 8.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8900 8.4925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1316 8.2508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3778 8.4664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6193 8.2677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2273 8.9467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9811 8.7313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6306 8.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4702 8.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0482 8.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2184 9.3883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7397 8.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0395 9.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3880 8.5033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7705 8.0201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4854 7.2897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7057 7.3716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3230 7.8549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9533 7.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 7.8950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 6.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 7.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 8.5853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9714 8.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1714 7.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4771 7.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9707 7.4357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2379 10.7665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6988 11.3357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9448 11.5508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9529 12.3348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4922 11.7657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2934 12.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6053 10.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5311 11.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4663 12.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2462 11.5505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7852 12.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4297 10.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5596 10.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1357 11.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7471 11.2718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9933 11.4874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2348 11.2887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8427 11.9677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5966 11.7523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2460 11.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0857 11.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6637 11.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8339 12.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3551 11.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6549 12.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6731 11.1474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6802 10.4666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0254 10.2798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4152 9.7015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5500 10.4663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2331 10.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0394 10.8335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9043 9.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6442 9.3143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2048 10.6532 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 162163 1 1 0 0 0 163164 1 1 0 0 0 165164 1 1 0 0 0 165166 1 0 0 0 0 166167 1 0 0 0 0 166171 1 0 0 0 0 163168 1 0 0 0 0 164169 1 0 0 0 0 165170 1 0 0 0 0 162171 1 0 0 0 0 157162 1 0 0 0 0 M END > LMISSP0504BJ08 > > GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(Fucalpha1-2Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) > C112H197N5O52 > 2444.29 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504] > - > > - > - > - > - > - > - > - > - > - > 44260891 > - > - > Active (generated by computational methods) > - $$$$