Accord 08271317192D 119124 0 0 0 0 0 0 0 0999 V2000 23.6467 7.7849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9063 8.2111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.1656 7.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0748 7.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2186 7.0443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3875 8.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4429 6.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4429 5.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7025 7.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3094 8.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4935 8.9258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9565 6.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2101 7.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4637 6.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7173 7.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9710 6.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4189 8.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6725 7.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9261 8.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1797 7.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4332 8.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6870 7.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9405 8.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1941 7.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9710 5.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1941 7.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3762 6.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5584 7.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7405 6.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9227 7.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1049 6.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1603 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3496 5.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5389 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7282 5.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9175 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1069 5.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2962 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4855 5.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6748 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8641 5.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0534 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2427 5.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4321 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6214 5.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8107 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 5.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3926 10.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7154 10.2359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7636 10.5081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.8060 10.2572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3110 11.1144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2628 10.8425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.8202 11.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8803 10.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0849 10.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7789 10.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2205 11.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3365 11.4447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1017 10.5468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1500 10.8189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1924 10.5681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6974 11.4253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6491 11.1534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2065 11.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2667 10.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4713 10.7613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6862 11.9829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6068 11.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7228 11.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4815 9.8757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5298 10.1479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5722 9.8970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0772 10.7542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0289 10.4823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5863 10.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6464 9.7186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8511 10.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5451 10.4471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9866 10.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1026 11.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5125 9.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8431 9.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0813 9.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8679 10.1866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9161 10.4588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9585 10.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4635 11.0651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4153 10.7932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9727 11.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0328 10.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2374 10.4012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4524 11.6228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3730 11.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4889 11.3954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4039 10.5053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6243 9.8953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2644 8.9732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2799 9.0765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0594 9.6867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5925 9.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0402 9.7374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6842 8.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 9.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4194 10.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6154 10.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1304 9.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5164 9.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8770 9.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5118 10.0295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5208 9.1700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6942 8.9342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9237 8.2040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0940 9.1697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6939 8.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9743 9.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5412 8.3384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2128 7.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9206 9.4055 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 45 46 1 0 0 0 0 46 47 1 0 0 0 0 6 48 1 0 0 0 0 49 50 1 1 0 0 0 51 50 1 1 0 0 0 52 51 1 1 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 58 1 0 0 0 0 49 58 1 0 0 0 0 50 55 1 0 0 0 0 51 56 1 0 0 0 0 52 57 1 0 0 0 0 54 59 1 0 0 0 0 48 49 1 0 0 0 0 60 61 1 1 0 0 0 62 61 1 1 0 0 0 63 62 1 1 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 69 1 0 0 0 0 60 69 1 0 0 0 0 61 66 1 0 0 0 0 62 67 1 0 0 0 0 63 68 1 0 0 0 0 65 70 1 0 0 0 0 57 60 1 0 0 0 0 71 72 1 1 0 0 0 73 72 1 1 0 0 0 74 73 1 1 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 75 80 1 0 0 0 0 71 80 1 0 0 0 0 72 77 1 0 0 0 0 73 78 1 0 0 0 0 74 79 1 0 0 0 0 76 81 1 0 0 0 0 77 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 2 0 0 0 0 67 71 1 0 0 0 0 85 86 1 1 0 0 0 87 86 1 1 0 0 0 88 87 1 1 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 89 94 1 0 0 0 0 85 94 1 0 0 0 0 86 91 1 0 0 0 0 87 92 1 0 0 0 0 88 93 1 0 0 0 0 90 95 1 0 0 0 0 79 85 1 0 0 0 0 96 97 1 1 0 0 0 98 97 1 1 0 0 0 99 98 1 1 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 100105 1 0 0 0 0 96105 1 0 0 0 0 97102 1 0 0 0 0 98103 1 0 0 0 0 99104 1 0 0 0 0 101106 1 0 0 0 0 102107 1 0 0 0 0 107108 1 0 0 0 0 107109 2 0 0 0 0 92 96 1 0 0 0 0 110111 1 1 0 0 0 111112 1 1 0 0 0 113112 1 1 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 114119 1 0 0 0 0 111116 1 0 0 0 0 112117 1 0 0 0 0 113118 1 0 0 0 0 110119 1 0 0 0 0 91110 1 0 0 0 0 M END > LMISSP0505CU05 > > GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:0) > C82H149N3O32 > 1688.01 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505] > - > > - > - > - > - > - > - > - > - > - > 44261544 > - > - > Active (generated by computational methods) > - $$$$