Accord 08271317192D 117122 0 0 0 0 0 0 0 0999 V2000 22.0090 7.7825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.2692 8.2083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5293 7.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4367 7.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5813 7.0426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7490 8.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8063 6.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8063 5.7497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0666 7.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6719 8.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8568 8.9222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3213 6.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5756 7.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8300 6.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0843 7.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3387 6.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7833 8.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0376 7.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2919 8.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5462 7.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8004 8.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0549 7.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3092 8.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5635 7.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3387 5.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5635 7.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7464 6.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9294 7.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1123 6.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2952 7.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4782 6.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5288 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7189 5.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9090 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0991 5.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2892 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4793 5.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6693 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8594 5.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0495 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2396 5.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4297 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6198 5.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8099 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 5.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7541 10.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0776 10.2311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1267 10.5030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1701 10.2523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6755 11.1088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.6264 10.8371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1842 11.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2433 10.0742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4497 10.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1440 10.8019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5831 11.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7000 11.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4674 10.5417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5165 10.8136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5599 10.5629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0654 11.4194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0162 11.1477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5740 11.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6331 10.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8395 10.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0542 11.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9730 11.3982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0898 11.7493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0068 10.8601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2279 10.2507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8684 9.3294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8849 9.4327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6635 10.0423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1971 9.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6434 10.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2887 8.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4276 9.7512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0233 10.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2200 10.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2999 7.9753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3490 8.2472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3924 7.9966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8978 8.8530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8487 8.5813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4065 8.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4656 7.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6720 8.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3663 8.5461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8055 8.8319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9223 9.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3318 7.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6621 7.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9010 7.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8393 8.0856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4098 7.3418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5791 7.5595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5453 7.3234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1827 8.0672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6310 7.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0354 7.5095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1446 7.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5453 6.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0135 7.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3776 11.7162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6976 12.4342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7466 12.7055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7569 13.6944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4370 12.9765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1864 13.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5797 12.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2248 13.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9620 14.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3881 12.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8066 13.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3582 11.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5220 11.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9875 12.1135 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 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 6 46 1 0 0 0 0 47 48 1 1 0 0 0 49 48 1 1 0 0 0 50 49 1 1 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 56 1 0 0 0 0 47 56 1 0 0 0 0 48 53 1 0 0 0 0 49 54 1 0 0 0 0 50 55 1 0 0 0 0 52 57 1 0 0 0 0 46 47 1 0 0 0 0 58 59 1 1 0 0 0 60 59 1 1 0 0 0 61 60 1 1 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 67 1 0 0 0 0 58 67 1 0 0 0 0 59 64 1 0 0 0 0 60 65 1 0 0 0 0 61 66 1 0 0 0 0 63 68 1 0 0 0 0 55 58 1 0 0 0 0 69 70 1 1 0 0 0 71 70 1 1 0 0 0 72 71 1 1 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 78 1 0 0 0 0 69 78 1 0 0 0 0 70 75 1 0 0 0 0 71 76 1 0 0 0 0 72 77 1 0 0 0 0 74 79 1 0 0 0 0 65 69 1 0 0 0 0 80 81 1 1 0 0 0 82 81 1 1 0 0 0 83 82 1 1 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 84 89 1 0 0 0 0 80 89 1 0 0 0 0 81 86 1 0 0 0 0 82 87 1 0 0 0 0 83 88 1 0 0 0 0 85 90 1 0 0 0 0 86 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 2 0 0 0 0 76 80 1 0 0 0 0 94 95 1 1 0 0 0 95 96 1 1 0 0 0 97 96 1 1 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 98103 1 0 0 0 0 95100 1 0 0 0 0 96101 1 0 0 0 0 97102 1 0 0 0 0 94103 1 0 0 0 0 87 94 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 110115 1 0 0 0 0 115116 1 0 0 0 0 115117 2 0 0 0 0 66104 1 0 0 0 0 M END > LMISSP0505DR04 > > Fucalpha1-3GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/22:0) > C80H145N3O32 > 1659.98 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505] > - > > - > - > - > - > - > - > - > - > - > 44261695 > - > - > Active (generated by computational methods) > - $$$$