Accord 08271317182D 100104 0 0 0 0 0 0 0 0999 V2000 22.2914 7.2462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5639 7.6652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8362 7.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7119 6.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8708 6.5188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0191 7.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1087 6.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1087 5.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3813 6.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9600 8.3511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1584 8.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6484 6.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9151 6.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1818 6.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4485 6.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7153 6.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9820 6.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2487 6.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5154 6.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7821 6.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0488 6.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3155 6.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5822 6.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8489 6.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1157 6.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3824 6.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6491 6.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1026 7.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3693 7.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6360 7.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9027 7.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1694 7.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4361 7.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7028 7.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9695 7.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2363 7.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5030 7.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7697 7.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0364 7.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3032 7.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5699 7.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0240 9.9098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3586 9.6539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4236 9.9212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4828 9.6748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.9965 10.5170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9316 10.2498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4967 10.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5382 9.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7744 9.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4738 10.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8724 10.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0039 10.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8085 9.9593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8734 10.2267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9327 9.9802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4464 10.8224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3814 10.5552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9466 10.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9881 9.8050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2242 10.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4354 11.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3223 10.8016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4538 11.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2519 9.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3168 9.5674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3760 9.3209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8897 10.1631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8248 9.8960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3900 10.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4315 9.1457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6676 9.5108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3670 9.8614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7657 10.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8971 10.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2998 8.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6247 8.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8763 8.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6952 8.6408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7602 8.9081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8194 8.6616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3331 9.5038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2682 9.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8334 9.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8748 8.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1110 8.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3222 10.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2090 9.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3405 9.8283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1386 7.9815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2036 8.2488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2628 8.0023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7765 8.8445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7116 8.5774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2767 8.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3182 7.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 8.1922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7656 9.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6524 8.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7839 9.1690 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 3 28 2 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 39 40 1 0 0 0 0 40 41 1 0 0 0 0 6 42 1 0 0 0 0 43 44 1 1 0 0 0 45 44 1 1 0 0 0 46 45 1 1 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 52 1 0 0 0 0 43 52 1 0 0 0 0 44 49 1 0 0 0 0 45 50 1 0 0 0 0 46 51 1 0 0 0 0 48 53 1 0 0 0 0 42 43 1 0 0 0 0 54 55 1 1 0 0 0 56 55 1 1 0 0 0 57 56 1 1 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 63 1 0 0 0 0 54 63 1 0 0 0 0 55 60 1 0 0 0 0 56 61 1 0 0 0 0 57 62 1 0 0 0 0 59 64 1 0 0 0 0 51 54 1 0 0 0 0 65 66 1 1 0 0 0 67 66 1 1 0 0 0 68 67 1 1 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 74 1 0 0 0 0 65 74 1 0 0 0 0 66 71 1 0 0 0 0 67 72 1 0 0 0 0 68 73 1 0 0 0 0 70 75 1 0 0 0 0 71 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 2 0 0 0 0 61 65 1 0 0 0 0 79 80 1 1 0 0 0 81 80 1 1 0 0 0 82 81 1 1 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 88 1 0 0 0 0 79 88 1 0 0 0 0 80 85 1 0 0 0 0 81 86 1 0 0 0 0 82 87 1 0 0 0 0 84 89 1 0 0 0 0 72 79 1 0 0 0 0 90 91 1 1 0 0 0 92 91 1 1 0 0 0 93 92 1 1 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 94 99 1 0 0 0 0 90 99 1 0 0 0 0 91 96 1 0 0 0 0 92 97 1 0 0 0 0 93 98 1 0 0 0 0 95100 1 0 0 0 0 86 90 1 0 0 0 0 M END > LMISSP0504AQ02 > > Galbeta1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) > C68H124N2O28 > 1416.83 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504] > - > > - > - > - > - > - > - > - > - > - > 44260741 > - > - > Active (generated by computational methods) > - $$$$