Accord 08271317192D 118123 0 0 0 0 0 0 0 0999 V2000 24.2858 7.6683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5768 8.0764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.8675 7.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6957 6.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8759 6.9592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9951 8.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1331 6.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1331 5.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4241 6.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9628 8.7450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1815 8.7607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7098 6.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9951 6.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2804 6.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5656 6.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8510 6.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1525 8.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4378 7.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7231 8.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0084 7.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2936 8.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5791 7.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8643 8.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1496 7.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8510 5.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1496 6.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3664 6.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5834 6.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8002 6.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0171 6.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2340 6.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0748 5.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2985 5.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5222 5.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7460 5.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9697 5.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1934 5.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4172 5.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6409 5.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8646 5.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0884 5.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3121 5.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5359 5.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7596 5.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9833 5.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0000 10.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3515 10.0152 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.4402 10.2758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5233 10.0356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0493 10.8564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9606 10.5961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5368 10.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5519 9.8648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8328 10.2206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5398 10.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8777 10.8362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0312 11.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8913 10.3129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9800 10.5735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0630 10.3333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5891 11.1541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5004 10.8938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0766 11.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0917 10.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3726 10.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5784 11.6881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4174 11.1339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5709 11.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4248 9.6703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5135 9.9309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5965 9.6907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1225 10.5116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0339 10.2512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6101 10.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6252 9.5199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9061 9.8758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6131 10.2175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9509 10.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1044 10.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4969 9.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8136 9.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0841 9.3199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9646 9.9680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0532 10.2286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1363 9.9884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6623 10.8093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5737 10.5489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1499 10.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1650 9.8176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4458 10.1735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6517 11.3432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4907 10.7890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6442 11.1255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6477 10.2732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9012 9.6891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5566 8.8061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6139 8.9051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3603 9.4894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9132 9.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2994 9.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0010 8.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1757 9.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7051 10.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9352 9.8853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0533 7.5083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1419 7.7688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2250 7.5286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7510 8.3495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6623 8.0891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2385 8.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2536 7.3578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 7.7137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7403 8.7537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5794 8.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7329 8.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1254 7.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 6.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7125 7.1578 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 75 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 2 0 0 0 0 65 69 1 0 0 0 0 83 84 1 1 0 0 0 85 84 1 1 0 0 0 86 85 1 1 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 87 92 1 0 0 0 0 83 92 1 0 0 0 0 84 89 1 0 0 0 0 85 90 1 0 0 0 0 86 91 1 0 0 0 0 88 93 1 0 0 0 0 77 83 1 0 0 0 0 94 95 1 1 0 0 0 96 95 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 94103 1 0 0 0 0 95100 1 0 0 0 0 96101 1 0 0 0 0 97102 1 0 0 0 0 99104 1 0 0 0 0 90 94 1 0 0 0 0 105106 1 1 0 0 0 107106 1 1 0 0 0 108107 1 1 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 109114 1 0 0 0 0 105114 1 0 0 0 0 106111 1 0 0 0 0 107112 1 0 0 0 0 108113 1 0 0 0 0 110115 1 0 0 0 0 111116 1 0 0 0 0 116117 1 0 0 0 0 116118 2 0 0 0 0 101105 1 0 0 0 0 M END > LMISSP0505EL04 > > GalNAcbeta1-3Galalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) > C80H145N3O33 > 1675.98 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505] > - > > - > - > - > - > - > - > - > - > - > 44261815 > - > - > Active (generated by computational methods) > - $$$$