Accord 08271317182D 98102 0 0 0 0 0 0 0 0999 V2000 21.3349 7.2763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5965 7.7015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8579 7.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7617 6.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9080 6.5379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0736 7.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1345 6.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1345 5.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3961 6.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9985 8.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1849 8.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6523 6.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9079 6.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1636 6.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4193 6.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6750 6.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9307 6.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1864 6.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4421 6.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6978 6.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9535 6.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2092 6.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4649 6.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7206 6.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9763 6.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1132 7.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3689 7.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6246 7.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8803 7.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1360 7.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3917 7.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6474 7.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9031 7.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1588 7.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4145 7.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6702 7.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9259 7.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1817 7.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4374 7.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0785 9.9798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4032 9.7201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4541 9.9915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4992 9.7413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.0056 10.5961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9547 10.3250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.5133 10.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5705 9.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7801 9.9340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4750 10.2898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9097 10.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0281 10.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7997 10.0301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8506 10.3015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8957 10.0513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4021 10.9061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3512 10.6350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9098 10.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9670 9.8734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1766 10.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3910 11.4622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3062 10.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4246 11.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8715 12.1895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.9224 12.4608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9675 12.2107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4739 13.0655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4230 12.7943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9817 13.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0388 12.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2485 12.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4628 13.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3780 13.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4965 13.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7875 13.3618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8384 13.6332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8835 13.3830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3899 14.2379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3390 13.9667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8976 14.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9548 13.2051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1644 13.5757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3788 14.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2940 14.2168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4124 14.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8212 12.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1509 12.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3912 12.9968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1774 12.6926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2284 12.9640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2735 12.7138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7799 13.5687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7289 13.2975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2876 13.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3447 12.5360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 12.9065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7687 14.1247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6839 13.5476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8024 13.8980 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 3 26 2 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 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 6 40 1 0 0 0 0 41 42 1 1 0 0 0 43 42 1 1 0 0 0 44 43 1 1 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 50 1 0 0 0 0 41 50 1 0 0 0 0 42 47 1 0 0 0 0 43 48 1 0 0 0 0 44 49 1 0 0 0 0 46 51 1 0 0 0 0 40 41 1 0 0 0 0 52 53 1 1 0 0 0 54 53 1 1 0 0 0 55 54 1 1 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 61 1 0 0 0 0 52 61 1 0 0 0 0 53 58 1 0 0 0 0 54 59 1 0 0 0 0 55 60 1 0 0 0 0 57 62 1 0 0 0 0 49 52 1 0 0 0 0 63 64 1 1 0 0 0 65 64 1 1 0 0 0 66 65 1 1 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 72 1 0 0 0 0 63 72 1 0 0 0 0 64 69 1 0 0 0 0 65 70 1 0 0 0 0 66 71 1 0 0 0 0 68 73 1 0 0 0 0 60 63 1 0 0 0 0 74 75 1 1 0 0 0 76 75 1 1 0 0 0 77 76 1 1 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 78 83 1 0 0 0 0 74 83 1 0 0 0 0 75 80 1 0 0 0 0 76 81 1 0 0 0 0 77 82 1 0 0 0 0 79 84 1 0 0 0 0 80 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 2 0 0 0 0 71 74 1 0 0 0 0 88 89 1 1 0 0 0 90 89 1 1 0 0 0 91 90 1 1 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 92 97 1 0 0 0 0 88 97 1 0 0 0 0 89 94 1 0 0 0 0 90 95 1 0 0 0 0 91 96 1 0 0 0 0 93 98 1 0 0 0 0 81 88 1 0 0 0 0 M END > LMISSP0502BK01 > > Galbeta1-3GalNAcbeta1-4Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0) > C66H120N2O28 > 1388.80 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502] > - > > - > - > - > - > - > - > - > - > - > 44260452 > - > - > Active (generated by computational methods) > - $$$$