Accord 08271317192D 87 90 0 0 0 0 0 0 0 0999 V2000 17.0212 7.7557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2893 8.1770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5572 7.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4444 7.0236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5981 7.0236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7535 8.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8313 6.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8313 5.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0994 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6878 8.8672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8813 8.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3620 6.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6242 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8864 6.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1485 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4108 6.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8190 8.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0812 7.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3434 8.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6056 7.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8677 8.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1301 7.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3922 8.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6544 7.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4108 5.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6544 7.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8459 6.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 7.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2291 6.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4206 7.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6123 6.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6095 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8081 5.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0068 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2054 5.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4041 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6027 5.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8014 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 5.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7585 10.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0891 10.1785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1483 10.4475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2017 10.1995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7124 11.0469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6532 10.7781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2158 11.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2637 10.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4890 10.3905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1865 10.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5999 11.0260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7261 11.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5171 10.4858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5763 10.7548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6297 10.5068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1404 11.3542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0812 11.0854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6437 11.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6916 10.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9169 10.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1294 11.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0279 11.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1540 11.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0930 10.8009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3223 10.1979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9666 9.2863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9935 9.3885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7639 9.9917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3024 9.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7335 10.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3931 8.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5410 9.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1199 10.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3251 10.4004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4599 11.6479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7871 12.3584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8461 12.6267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8563 13.6052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5292 12.8949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2812 13.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6704 11.9344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3298 13.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0592 13.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4702 12.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8949 13.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4513 11.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6134 11.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0844 12.0410 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 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 59 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 60 74 1 0 0 0 0 M END > LMISSP0505DO01 > > Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/16:0) > C60H110N2O23 > 1226.75 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505] > - > > - > - > - > - > - > - > - > - > - > 44261668 > - > - > Active (generated by computational methods) > - $$$$