Accord 08271317182D 117122 0 0 0 0 0 0 0 0999 V2000 22.6101 7.5516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.8551 7.9863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1000 7.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0465 6.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1737 6.7967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3653 7.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3828 6.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3828 5.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6280 6.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2662 8.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4344 8.7148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8674 6.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1064 6.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3455 6.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5845 6.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8236 6.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0626 6.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3017 6.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5407 6.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7798 6.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0188 6.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2578 6.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4969 6.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7360 6.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3388 7.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5778 7.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8168 7.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0559 7.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2949 7.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5340 7.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7730 7.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0121 7.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2511 7.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4902 7.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7293 7.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9682 7.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2074 7.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4463 7.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3708 10.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6800 10.0515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.7093 10.3291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7325 10.0731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2277 10.9475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1984 10.6701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7470 10.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8283 9.8912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9970 10.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6849 10.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1753 10.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2736 11.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9941 10.3686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0233 10.6461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0466 10.3903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5417 11.2646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5125 10.9873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0611 11.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1424 10.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3112 10.5874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5304 11.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4893 11.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5877 11.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3016 9.6841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3308 9.9617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3541 9.7057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8492 10.5801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8200 10.3027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3686 10.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4498 9.5238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6186 9.9029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3065 10.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7968 10.5586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8951 10.9171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3132 9.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6505 9.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8734 9.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6091 8.9996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6383 9.2771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6616 9.0213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1567 9.8957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1275 9.6183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6760 9.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7573 8.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9260 9.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1452 10.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1042 9.8741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2026 10.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0759 9.3247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2807 8.7024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9136 7.7618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9095 7.8673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7045 8.4897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2283 8.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7049 8.5414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3218 7.2827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 8.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0717 9.4303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 8.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7970 8.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1907 8.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5385 7.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2260 8.8394 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2351 7.9626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3919 7.7221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6060 6.9774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7797 7.9623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3716 7.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6977 8.4351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2360 7.1145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9010 6.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6228 8.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7360 5.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1475 5.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5439 5.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9471 5.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2989 5.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8967 5.6569 0.0000 C 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 3 25 2 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 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 6 39 1 0 0 0 0 40 41 1 1 0 0 0 42 41 1 1 0 0 0 43 42 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 49 1 0 0 0 0 40 49 1 0 0 0 0 41 46 1 0 0 0 0 42 47 1 0 0 0 0 43 48 1 0 0 0 0 45 50 1 0 0 0 0 39 40 1 0 0 0 0 51 52 1 1 0 0 0 53 52 1 1 0 0 0 54 53 1 1 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 60 1 0 0 0 0 51 60 1 0 0 0 0 52 57 1 0 0 0 0 53 58 1 0 0 0 0 54 59 1 0 0 0 0 56 61 1 0 0 0 0 48 51 1 0 0 0 0 62 63 1 1 0 0 0 64 63 1 1 0 0 0 65 64 1 1 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 71 1 0 0 0 0 62 71 1 0 0 0 0 63 68 1 0 0 0 0 64 69 1 0 0 0 0 65 70 1 0 0 0 0 67 72 1 0 0 0 0 68 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 2 0 0 0 0 58 62 1 0 0 0 0 76 77 1 1 0 0 0 78 77 1 1 0 0 0 79 78 1 1 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 85 1 0 0 0 0 76 85 1 0 0 0 0 77 82 1 0 0 0 0 78 83 1 0 0 0 0 79 84 1 0 0 0 0 81 86 1 0 0 0 0 69 76 1 0 0 0 0 87 88 1 1 0 0 0 89 88 1 1 0 0 0 90 89 1 1 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 91 96 1 0 0 0 0 87 96 1 0 0 0 0 88 93 1 0 0 0 0 89 94 1 0 0 0 0 90 95 1 0 0 0 0 92 97 1 0 0 0 0 93 98 1 0 0 0 0 98 99 1 0 0 0 0 98100 2 0 0 0 0 83 87 1 0 0 0 0 101102 1 1 0 0 0 102103 1 1 0 0 0 104103 1 1 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 105110 1 0 0 0 0 102107 1 0 0 0 0 103108 1 0 0 0 0 104109 1 0 0 0 0 101110 1 0 0 0 0 82101 1 0 0 0 0 24111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 M END > LMISSP0504AF04 > > GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0) > C80H145N3O32 > 1659.98 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504] > - > > - > - > - > - > - > - > - > - > - > 44260655 > - > - > Active (generated by computational methods) > - $$$$