Accord 08271317192D 111116 0 0 0 0 0 0 0 0999 V2000 22.4259 7.8087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.6785 8.2389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9309 7.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8581 7.0612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9938 7.0612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1737 8.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2109 6.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2109 5.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4635 7.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0854 8.9437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2619 8.9602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7105 6.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9571 7.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2037 6.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4503 7.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6970 6.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1772 8.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4238 7.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6704 8.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9170 7.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1635 8.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4103 7.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6568 8.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9034 7.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6970 5.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9034 7.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0779 6.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2524 7.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4269 6.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6014 7.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7759 6.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8787 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0604 5.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2421 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4239 5.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6056 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7873 5.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9690 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1507 5.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1788 10.5456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4952 10.2827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5346 10.5574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5680 10.3041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0684 11.1694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.0290 10.8949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5823 11.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6523 10.1241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8401 10.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5313 10.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9957 11.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1034 11.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8477 10.5965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8870 10.8712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9205 10.6179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4208 11.4832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3815 11.2087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9348 11.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0048 10.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1926 10.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4096 12.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3482 11.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4559 11.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1936 9.9191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2329 10.1938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2663 9.9406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7667 10.8059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7274 10.5314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2806 10.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3507 9.7605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5385 10.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2296 10.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6940 10.7845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8017 11.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2154 9.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5492 9.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7803 9.5497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5460 10.2329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5854 10.5076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6188 10.2544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1192 11.1197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0798 10.8452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6331 11.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7031 10.0743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8910 10.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1079 11.6825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0465 11.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1542 11.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0496 10.5546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2627 9.9389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8995 9.0081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9058 9.1124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6925 9.7283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2212 9.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6825 9.7795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 8.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 9.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0559 10.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2444 10.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7736 9.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1632 9.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5178 9.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1773 10.0743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1864 9.2067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3520 8.9687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5743 8.2318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7461 9.2064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3423 8.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6441 9.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1976 8.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8661 7.7383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5805 9.4445 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 69 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 2 0 0 0 0 59 63 1 0 0 0 0 77 78 1 1 0 0 0 79 78 1 1 0 0 0 80 79 1 1 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 86 1 0 0 0 0 77 86 1 0 0 0 0 78 83 1 0 0 0 0 79 84 1 0 0 0 0 80 85 1 0 0 0 0 82 87 1 0 0 0 0 71 77 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 84 88 1 0 0 0 0 102103 1 1 0 0 0 103104 1 1 0 0 0 105104 1 1 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 106111 1 0 0 0 0 103108 1 0 0 0 0 104109 1 0 0 0 0 105110 1 0 0 0 0 102111 1 0 0 0 0 83102 1 0 0 0 0 M END > LMISSP0505CU01 > > GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) > C74H133N3O32 > 1575.89 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505] > - > > - > - > - > - > - > - > - > - > - > 44261540 > - > - > Active (generated by computational methods) > - $$$$