Accord 08271317192D 101105 0 0 0 0 0 0 0 0999 V2000 17.9064 7.7855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1657 8.2119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4249 7.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3346 7.0448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4782 7.0448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6474 8.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7023 6.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7023 5.7503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9616 7.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5689 8.9103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7528 8.9267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2155 6.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4689 7.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7223 6.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9757 7.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2292 6.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6780 8.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9314 7.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1848 8.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4382 7.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6915 8.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9451 7.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1984 8.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4518 7.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2292 5.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4518 7.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6338 6.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8158 7.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9977 6.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1796 7.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3616 6.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4183 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6074 5.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7965 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9857 5.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1748 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3639 5.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5530 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 5.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6525 10.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9751 10.2372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0231 10.5094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0652 10.2584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5701 11.1159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5221 10.8439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0794 11.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1398 10.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3440 10.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0379 10.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4800 11.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5958 11.4463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3605 10.5481 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4085 10.8204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4507 10.5694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9555 11.4269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9075 11.1549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4648 11.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5252 10.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7294 10.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9444 11.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8655 11.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9812 11.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8957 10.8669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1159 10.2568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7559 9.3344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7712 9.4377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5508 10.0481 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0838 9.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5319 10.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1755 8.8645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3134 9.7566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9110 10.9705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1067 10.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1855 7.9786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2335 8.2508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2757 7.9999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7805 8.8574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7325 8.5854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2898 8.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3502 7.8215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 8.1932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7694 9.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6905 8.8362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8062 9.1877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2162 7.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5470 7.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7850 7.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3038 12.3825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6230 13.1014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6708 13.3730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6811 14.3631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3620 13.6444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1111 14.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5049 12.6724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1484 13.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0666 14.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3143 13.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7321 14.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2832 12.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4472 12.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 12.7803 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 59 63 1 0 0 0 0 74 75 1 1 0 0 0 76 75 1 1 0 0 0 77 76 1 1 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 78 83 1 0 0 0 0 74 83 1 0 0 0 0 75 80 1 0 0 0 0 76 81 1 0 0 0 0 77 82 1 0 0 0 0 79 84 1 0 0 0 0 80 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 2 0 0 0 0 70 74 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 62 88 1 0 0 0 0 M END > LMISSP0506AO01 > > GalNAcbeta1-3Galalpha1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/16:0) > C68H123N3O28 > 1429.83 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galalpha1-3Galbeta1-4Glc- (Isoglobo series) [SP0506] > - > > - > - > - > - > - > - > - > - > - > 44261924 > - > - > Active (generated by computational methods) > - $$$$