Accord 08271317192D 100104 0 0 0 0 0 0 0 0999 V2000 20.2220 7.7571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4897 8.1786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7571 7.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6454 7.0246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7986 7.0246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9546 8.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0314 6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0314 5.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2991 7.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8883 8.8692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0814 8.8854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5613 6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8231 7.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0848 6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3467 7.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6086 6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0186 8.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2804 7.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5422 8.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8040 7.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0656 8.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3277 7.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5894 8.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8511 7.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6086 5.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8511 7.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0422 6.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2335 7.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4246 6.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6157 7.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8069 6.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8068 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0049 5.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2032 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4014 5.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5996 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7978 5.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9960 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1942 5.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3925 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6572 5.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9597 10.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2899 10.1811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3486 10.4503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4015 10.2022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9119 11.0500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8532 10.7811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4155 11.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4640 10.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6883 10.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3857 10.7463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8004 11.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9261 11.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7159 10.4886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7746 10.7578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8275 10.5096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3380 11.3575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2793 11.0886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8415 11.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8900 10.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1143 10.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 11.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2265 11.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3521 11.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2900 10.8039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5189 10.2005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1630 9.2885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1893 9.3907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9602 9.9942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4985 9.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9302 10.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5892 8.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7367 9.7060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3164 10.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5212 10.4032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7648 8.9269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9937 8.3236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6378 7.4115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6642 7.5137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4350 8.1173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9733 7.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4051 8.1674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9753 7.0476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2114 7.8291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7911 9.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9959 8.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1559 6.6028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2146 6.8719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2675 6.6238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7780 7.4717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7193 7.2028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2816 7.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 6.4474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 6.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7670 7.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6665 7.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7921 7.7983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1975 6.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5246 6.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8363 6.3376 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 61 65 1 0 0 0 0 76 77 1 1 0 0 0 78 77 1 1 0 0 0 79 78 1 1 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 85 1 0 0 0 0 76 85 1 0 0 0 0 77 82 1 0 0 0 0 78 83 1 0 0 0 0 79 84 1 0 0 0 0 81 86 1 0 0 0 0 72 76 1 0 0 0 0 87 88 1 1 0 0 0 89 88 1 1 0 0 0 90 89 1 1 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 91 96 1 0 0 0 0 87 96 1 0 0 0 0 88 93 1 0 0 0 0 89 94 1 0 0 0 0 90 95 1 0 0 0 0 92 97 1 0 0 0 0 93 98 1 0 0 0 0 98 99 1 0 0 0 0 98100 2 0 0 0 0 83 87 1 0 0 0 0 M END > LMISSP0505DN02 > > GalNAcbeta1-3Galalpha1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) > C68H124N2O28 > 1416.83 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505] > - > > - > - > - > - > - > - > - > - > - > 44261661 > - > - > Active (generated by computational methods) > - $$$$