Accord 08271317192D 167176 0 0 0 0 0 0 0 0999 V2000 24.4087 7.2008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.8218 7.5387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.2346 7.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7481 6.6138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0694 6.6138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9960 7.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4545 6.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4545 5.5879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8675 6.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1413 8.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4945 8.1052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2761 6.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6845 6.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0928 6.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5011 6.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9095 6.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6427 7.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0510 7.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4593 7.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8676 7.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2759 7.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6843 7.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0926 7.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5009 7.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9095 5.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5009 6.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8526 6.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2043 6.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5560 6.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9076 6.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2594 6.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2668 5.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6242 5.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9816 5.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3389 5.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6963 5.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0536 5.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4110 5.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7684 5.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1257 5.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4831 5.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0000 9.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4632 9.1438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7087 9.3595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9496 9.1606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.5572 9.8402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3117 9.6246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9608 9.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8012 9.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3780 9.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1354 9.5967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0708 9.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3701 10.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5986 9.3902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8441 9.6060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0850 9.4071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6926 10.0866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4471 9.8711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0962 10.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9366 9.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5134 9.5603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6838 10.5287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2063 10.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5055 10.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7288 8.8583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9743 9.0740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2152 8.8751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8228 9.5547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5773 9.3391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2264 9.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0668 8.7337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6436 9.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4010 9.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3365 9.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6357 9.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9606 8.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2227 8.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6188 8.5681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8642 9.1047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1097 9.3204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3506 9.1216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9582 9.8011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7127 9.5856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3618 9.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2022 8.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7790 9.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9494 10.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4719 9.7844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7711 10.0629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9944 8.5727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2399 8.7885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4808 8.5896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0884 9.2691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8429 9.0536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4920 9.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3324 8.4482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9092 8.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6666 9.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6021 9.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9013 9.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2262 8.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4883 8.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8844 8.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1298 8.8192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3753 9.0349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6162 8.8360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2238 9.5156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9783 9.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6275 9.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4678 8.6946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0446 8.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2150 9.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7375 9.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0367 9.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3839 9.0718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7658 8.5883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4806 7.8573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7002 7.9392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3180 8.4229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9479 8.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0956 8.4631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0206 7.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4242 8.1288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6035 9.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9661 8.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1671 8.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4731 8.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9662 8.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2342 10.5585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6947 11.1282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9400 11.3434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9482 12.1281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4879 11.5585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2890 11.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6011 10.7882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5260 11.7663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4612 12.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2425 11.3432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7811 11.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4253 10.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5553 10.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1312 10.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9243 11.9268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3848 12.4965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6301 12.7117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6383 13.4964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1780 12.9268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9791 13.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2912 12.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2161 13.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8557 13.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9326 12.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4712 13.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5554 13.2172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8009 13.4329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0418 13.2340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6494 13.9136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4039 13.6980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0530 13.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8934 13.0926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4702 13.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6406 14.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1631 13.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4623 14.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7872 12.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0493 12.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4454 12.9270 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 1 0 0 0 0 6 42 1 0 0 0 0 43 44 1 1 0 0 0 45 44 1 1 0 0 0 46 45 1 1 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 52 1 0 0 0 0 43 52 1 0 0 0 0 44 49 1 0 0 0 0 45 50 1 0 0 0 0 46 51 1 0 0 0 0 48 53 1 0 0 0 0 42 43 1 0 0 0 0 54 55 1 1 0 0 0 56 55 1 1 0 0 0 57 56 1 1 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 63 1 0 0 0 0 54 63 1 0 0 0 0 55 60 1 0 0 0 0 56 61 1 0 0 0 0 57 62 1 0 0 0 0 59 64 1 0 0 0 0 51 54 1 0 0 0 0 65 66 1 1 0 0 0 67 66 1 1 0 0 0 68 67 1 1 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 74 1 0 0 0 0 65 74 1 0 0 0 0 66 71 1 0 0 0 0 67 72 1 0 0 0 0 68 73 1 0 0 0 0 70 75 1 0 0 0 0 71 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 2 0 0 0 0 61 65 1 0 0 0 0 79 80 1 1 0 0 0 81 80 1 1 0 0 0 82 81 1 1 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 88 1 0 0 0 0 79 88 1 0 0 0 0 80 85 1 0 0 0 0 81 86 1 0 0 0 0 82 87 1 0 0 0 0 84 89 1 0 0 0 0 73 79 1 0 0 0 0 90 91 1 1 0 0 0 92 91 1 1 0 0 0 93 92 1 1 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 94 99 1 0 0 0 0 90 99 1 0 0 0 0 91 96 1 0 0 0 0 92 97 1 0 0 0 0 93 98 1 0 0 0 0 95100 1 0 0 0 0 96101 1 0 0 0 0 101102 1 0 0 0 0 101103 2 0 0 0 0 86 90 1 0 0 0 0 104105 1 1 0 0 0 106105 1 1 0 0 0 107106 1 1 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 108113 1 0 0 0 0 104113 1 0 0 0 0 105110 1 0 0 0 0 106111 1 0 0 0 0 107112 1 0 0 0 0 109114 1 0 0 0 0 98104 1 0 0 0 0 115116 1 1 0 0 0 117116 1 1 0 0 0 118117 1 1 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 119124 1 0 0 0 0 115124 1 0 0 0 0 116121 1 0 0 0 0 117122 1 0 0 0 0 118123 1 0 0 0 0 120125 1 0 0 0 0 121126 1 0 0 0 0 126127 1 0 0 0 0 126128 2 0 0 0 0 111115 1 0 0 0 0 129130 1 1 0 0 0 131130 1 1 0 0 0 132131 1 1 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 133138 1 0 0 0 0 129138 1 0 0 0 0 130135 1 0 0 0 0 131136 1 0 0 0 0 132137 1 0 0 0 0 134139 1 0 0 0 0 135140 1 0 0 0 0 140141 1 0 0 0 0 140142 2 0 0 0 0 89129 1 0 0 0 0 143144 1 1 0 0 0 145144 1 1 0 0 0 146145 1 1 0 0 0 146147 1 0 0 0 0 147148 1 0 0 0 0 147152 1 0 0 0 0 143152 1 0 0 0 0 144149 1 0 0 0 0 145150 1 0 0 0 0 146151 1 0 0 0 0 148153 1 0 0 0 0 137143 1 0 0 0 0 154155 1 1 0 0 0 156155 1 1 0 0 0 157156 1 1 0 0 0 157158 1 0 0 0 0 158159 1 0 0 0 0 158163 1 0 0 0 0 154163 1 0 0 0 0 155160 1 0 0 0 0 156161 1 0 0 0 0 157162 1 0 0 0 0 159164 1 0 0 0 0 160165 1 0 0 0 0 165166 1 0 0 0 0 165167 2 0 0 0 0 150154 1 0 0 0 0 M END > LMISSP0505EH02 > > GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) > C106H186N6O53 > 2391.20 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505] > - > > - > - > - > - > - > - > - > - > - > 44261789 > - > - > Active (generated by computational methods) > - $$$$