Accord 08271317192D 105109 0 0 0 0 0 0 0 0999 V2000 20.3319 7.7730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.5949 8.1973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8577 7.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7580 7.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9058 7.0359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0693 8.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1338 6.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1338 5.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3968 7.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9962 8.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1841 8.9086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6543 6.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9114 7.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1685 6.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4256 7.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6827 6.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1145 8.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3716 7.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6287 8.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8858 7.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1428 8.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4001 7.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6570 8.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9141 7.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6827 5.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9141 7.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1001 6.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2861 7.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4721 6.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6580 7.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8441 6.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8758 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0690 5.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2621 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4552 5.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8414 5.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0345 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2276 5.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4207 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6138 5.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 5.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0743 10.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4003 10.2126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4530 10.4835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4999 10.2337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0072 11.0870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9545 10.8163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5140 11.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5691 10.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7821 10.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4776 10.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9077 11.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0278 11.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8035 10.5220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8562 10.7929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9031 10.5432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4104 11.3964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3577 11.1258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9172 11.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9724 10.3656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1854 10.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3993 11.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3109 11.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4310 11.7252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3558 10.8392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5798 10.2321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2216 9.3142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2417 9.4171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0175 10.0245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5528 9.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9938 10.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6441 8.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7862 9.7344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3759 10.9423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5757 10.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6589 7.9652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7116 8.2360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7585 7.9863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2658 8.8396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2132 8.5689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7726 8.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8278 7.8088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0408 8.1787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2548 9.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1664 8.8185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2865 9.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6944 7.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0236 7.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2653 7.6009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7570 12.3474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0795 13.0627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1320 13.3329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1423 14.3182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8198 13.6030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5701 14.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9620 12.6359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6122 13.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 14.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7674 13.3326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1881 14.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7413 12.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9046 12.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3720 12.7432 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 6 44 1 0 0 0 0 45 46 1 1 0 0 0 47 46 1 1 0 0 0 48 47 1 1 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 54 1 0 0 0 0 45 54 1 0 0 0 0 46 51 1 0 0 0 0 47 52 1 0 0 0 0 48 53 1 0 0 0 0 50 55 1 0 0 0 0 44 45 1 0 0 0 0 56 57 1 1 0 0 0 58 57 1 1 0 0 0 59 58 1 1 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 65 1 0 0 0 0 56 65 1 0 0 0 0 57 62 1 0 0 0 0 58 63 1 0 0 0 0 59 64 1 0 0 0 0 61 66 1 0 0 0 0 53 56 1 0 0 0 0 67 68 1 1 0 0 0 69 68 1 1 0 0 0 70 69 1 1 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 76 1 0 0 0 0 67 76 1 0 0 0 0 68 73 1 0 0 0 0 69 74 1 0 0 0 0 70 75 1 0 0 0 0 72 77 1 0 0 0 0 63 67 1 0 0 0 0 78 79 1 1 0 0 0 80 79 1 1 0 0 0 81 80 1 1 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 82 87 1 0 0 0 0 78 87 1 0 0 0 0 79 84 1 0 0 0 0 80 85 1 0 0 0 0 81 86 1 0 0 0 0 83 88 1 0 0 0 0 84 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 2 0 0 0 0 74 78 1 0 0 0 0 92 93 1 1 0 0 0 94 93 1 1 0 0 0 95 94 1 1 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 96101 1 0 0 0 0 92101 1 0 0 0 0 93 98 1 0 0 0 0 94 99 1 0 0 0 0 95100 1 0 0 0 0 97102 1 0 0 0 0 98103 1 0 0 0 0 103104 1 0 0 0 0 103105 2 0 0 0 0 66 92 1 0 0 0 0 M END > LMISSP0506AO03 > > GalNAcbeta1-3Galalpha1-3(GlcNAcbeta1-6)Galbeta1-4Glcbeta-Cer(d18:1/20:0) > C72H131N3O28 > 1485.89 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galalpha1-3Galbeta1-4Glc- (Isoglobo series) [SP0506] > - > > - > - > - > - > - > - > - > - > - > 44261926 > - > - > Active (generated by computational methods) > - $$$$