Accord 08271317182D 113118 0 0 0 0 0 0 0 0999 V2000 23.3485 7.2764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.6101 7.7016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.8715 7.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7754 6.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9217 6.5380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0873 7.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1482 6.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1482 5.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4098 6.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0121 8.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1986 8.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6658 6.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9215 6.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1773 6.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4329 6.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6886 6.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9443 6.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2001 6.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4557 6.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7114 6.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9671 6.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2228 6.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4785 6.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7342 6.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9898 6.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2456 6.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5013 6.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7569 6.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0127 6.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1269 7.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3826 7.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6383 7.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8940 7.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1496 7.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4054 7.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6611 7.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9167 7.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1724 7.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4282 7.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6839 7.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9395 7.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1953 7.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4510 7.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0925 9.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4169 9.7211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4675 9.9925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5123 9.7423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.0186 10.5974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.9680 10.3261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5265 10.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5839 9.5644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7930 9.9351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4878 10.2910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9233 10.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0414 10.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8123 10.0312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8629 10.3027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9077 10.0524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4139 10.9075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3633 10.6363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9218 10.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9793 9.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1884 10.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4028 11.4637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3186 10.8864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4368 11.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8832 12.1912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 15.9338 12.4627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9786 12.2124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4848 13.0676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4342 12.7963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9927 13.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0502 12.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2593 12.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4737 13.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3895 13.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5077 13.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4279 12.5092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6502 11.9007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2912 10.9808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3092 11.0839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0867 11.6926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6210 11.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0651 11.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7124 10.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8526 11.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4459 12.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6439 12.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8810 10.6161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1033 10.0076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7444 9.0877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7623 9.1908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5398 9.7995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0741 9.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5182 9.8501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1656 8.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3058 9.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8990 10.7194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0970 10.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1783 7.7357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2289 8.0072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2737 7.7569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7799 8.6121 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7293 8.3408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2878 8.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3453 7.5790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 7.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7688 9.0332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6846 8.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8028 8.9415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2116 7.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5415 7.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7816 7.3706 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 74 78 1 0 0 0 0 89 90 1 1 0 0 0 91 90 1 1 0 0 0 92 91 1 1 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 93 98 1 0 0 0 0 89 98 1 0 0 0 0 90 95 1 0 0 0 0 91 96 1 0 0 0 0 92 97 1 0 0 0 0 94 99 1 0 0 0 0 85 89 1 0 0 0 0 100101 1 1 0 0 0 102101 1 1 0 0 0 103102 1 1 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 104109 1 0 0 0 0 100109 1 0 0 0 0 101106 1 0 0 0 0 102107 1 0 0 0 0 103108 1 0 0 0 0 105110 1 0 0 0 0 106111 1 0 0 0 0 111112 1 0 0 0 0 111113 2 0 0 0 0 96100 1 0 0 0 0 M END > LMISSP0502AQ03 > > GalNAcbeta1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) > C76H138N2O33 > 1606.92 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502] > - > > - > - > - > - > - > - > - > - > - > 44260294 > - > - > Active (generated by computational methods) > - $$$$