Accord 08271317182D 102106 0 0 0 0 0 0 0 0999 V2000 21.3131 7.2729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5759 7.6974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8386 7.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7392 6.5358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8870 6.5358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0506 7.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1147 6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1147 5.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3776 6.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9772 8.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1651 8.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6349 6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8919 6.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1489 6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4058 6.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6628 6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9197 6.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1767 6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4336 6.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6906 6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9475 6.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2045 6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4615 6.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7184 6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9753 6.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2323 6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4893 6.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7462 6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0032 6.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0952 7.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3522 7.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6091 7.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8661 7.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1230 7.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3800 7.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6370 7.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8939 7.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1508 7.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4078 7.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6648 7.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9217 7.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1787 7.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4357 7.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0557 9.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3814 9.7135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4336 9.9845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4800 9.7347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9871 10.5883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9348 10.3175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4941 10.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5498 9.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7619 9.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4572 10.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8885 10.5673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0082 10.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7828 10.0231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8350 10.2941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8815 10.0443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3885 10.8979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3363 10.6271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8956 10.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9512 9.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1634 10.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3774 11.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2900 10.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4097 11.2268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8587 12.1795 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.9109 12.4505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9573 12.2006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4644 13.0543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4122 12.7835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9714 13.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0271 12.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2392 12.3931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4533 13.6096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3659 13.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4855 13.3832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7789 13.3502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8311 13.6212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8775 13.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3846 14.2251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3324 13.9543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8916 14.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9473 13.1938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1595 13.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3735 14.6455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2861 14.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4057 14.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8139 12.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1432 12.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3846 12.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1738 12.6820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2261 12.9530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2725 12.7031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7795 13.5568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7273 13.2860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2866 13.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3423 12.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 12.8956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7684 14.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6810 13.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8007 13.8857 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 27 28 1 0 0 0 0 28 29 1 0 0 0 0 3 30 2 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 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 64 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 75 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 85 92 1 0 0 0 0 M END > LMISSP0502BK03 > > Galbeta1-3GalNAcbeta1-4Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) > C70H128N2O28 > 1444.87 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502] > - > > - > - > - > - > - > - > - > - > - > 44260454 > - > - > Active (generated by computational methods) > - $$$$