Accord 08271317192D 111116 0 0 0 0 0 0 0 0999 V2000 20.7643 7.8001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0194 8.2289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2743 7.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1950 7.0551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3336 7.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5095 8.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5533 6.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5533 5.7532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8084 7.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4249 8.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6041 8.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0580 6.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3071 7.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5562 6.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8053 7.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0546 6.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5231 8.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7722 7.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0214 8.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2705 7.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5195 8.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7689 7.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0179 8.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2670 7.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0546 5.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2670 7.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4442 6.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6216 7.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7988 6.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9760 7.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1534 6.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2390 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4235 5.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6080 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7924 5.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9769 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1613 5.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3458 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5303 5.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5146 10.5278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8334 10.2658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8759 10.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9126 10.2872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4146 11.1496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3721 10.8760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9268 11.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9933 10.1077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1872 10.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8794 10.8406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3355 11.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4462 11.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1981 10.5785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2406 10.8523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2773 10.5999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7793 11.4623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7368 11.1888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2916 11.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3580 10.4205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5519 10.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7681 12.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7002 11.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8109 11.7946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7134 10.8992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9291 10.2855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5671 9.3578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5767 9.4618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3608 10.0757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8911 9.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3475 10.1266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9834 8.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1163 9.7825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7230 11.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9142 10.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9877 7.9943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0302 8.2681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0669 8.0157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5689 8.8781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5264 8.6045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0811 8.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1476 7.8362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3415 8.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0337 8.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4898 8.8568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6005 9.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0128 7.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3455 7.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5791 7.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5030 8.1053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0705 7.3564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2340 7.5756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1930 7.3379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8349 8.0868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2793 7.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7005 7.5253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7966 7.1381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 6.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6715 7.8678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0868 11.7612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4021 12.4842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4444 12.7574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4548 13.7532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1397 13.0303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8873 13.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2834 12.0528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9190 13.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6613 14.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0973 12.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5119 13.5140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0603 11.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2253 11.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6870 12.1613 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 70 74 1 0 0 0 0 88 89 1 1 0 0 0 89 90 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 89 94 1 0 0 0 0 90 95 1 0 0 0 0 91 96 1 0 0 0 0 88 97 1 0 0 0 0 81 88 1 0 0 0 0 98 99 1 1 0 0 0 100 99 1 1 0 0 0 101100 1 1 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 102107 1 0 0 0 0 98107 1 0 0 0 0 99104 1 0 0 0 0 100105 1 0 0 0 0 101106 1 0 0 0 0 103108 1 0 0 0 0 104109 1 0 0 0 0 109110 1 0 0 0 0 109111 2 0 0 0 0 60 98 1 0 0 0 0 M END > LMISSP0505DR01 > > Fucalpha1-3GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/16:0) > C74H133N3O32 > 1575.89 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505] > - > > - > - > - > - > - > - > - > - > - > 44261692 > - > - > Active (generated by computational methods) > - $$$$