Accord 08271317182D 100104 0 0 0 0 0 0 0 0999 V2000 20.7650 7.2720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0282 7.6964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2911 7.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1910 6.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3390 6.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5022 7.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5672 6.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5672 5.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8303 6.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4293 8.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6174 8.4074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0880 6.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3452 6.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6025 6.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8597 6.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1170 6.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3743 6.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6315 6.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8888 6.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 6.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4033 6.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6605 6.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9178 6.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1750 6.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4323 6.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6895 6.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9468 6.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5480 7.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8053 7.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0625 7.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3198 7.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5770 7.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8343 7.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0915 7.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3488 7.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6060 7.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8633 7.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1205 7.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3778 7.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6352 7.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8924 7.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5071 9.9699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8332 9.7107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8861 9.9815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9332 9.7319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4406 10.5849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3877 10.3143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9473 10.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0022 9.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2156 9.9242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9111 10.2793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3407 10.5639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4610 10.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2372 10.0201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2901 10.2909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3372 10.0412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8446 10.8943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7917 10.6237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3513 10.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4062 9.8637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6197 10.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8335 11.4492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7447 10.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8650 11.2230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3152 12.1749 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.3681 12.4457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4152 12.1961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9226 13.0491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8697 12.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4293 13.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4842 12.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6976 12.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9115 13.6040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8227 13.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9430 13.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8682 12.4921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0924 11.8850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7343 10.9674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7546 11.0702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5302 11.6775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0656 11.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5062 11.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1569 10.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2992 11.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8885 12.5951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0885 12.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1719 9.6187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2249 9.8895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2720 9.6398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7794 10.4929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7265 10.2223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2861 10.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3410 9.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 9.8321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 10.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6795 10.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7998 10.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2076 9.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5367 9.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7786 9.2544 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 16 17 1 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 3 28 2 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 31 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 62 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 > LMISSP0502AP02 > > GalNAcbeta1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) > C68H124N2O28 > 1416.83 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502] > - > > - > - > - > - > - > - > - > - > - > 44260285 > - > - > Active (generated by computational methods) > - $$$$