Accord 08271317192D 101105 0 0 0 0 0 0 0 0999 V2000 22.5310 7.7770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.7928 8.2019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.0545 7.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9578 7.0387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1042 7.0387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2695 8.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3309 6.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3309 5.7486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5928 7.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1947 8.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3813 8.9143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8491 6.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1050 7.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3609 6.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6169 7.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8729 6.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3101 8.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5660 7.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8219 8.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0778 7.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3336 8.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5898 7.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8456 8.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1015 7.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8729 5.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1015 7.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2862 6.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4709 7.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6556 6.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8403 7.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0250 6.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0647 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2566 5.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4484 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6402 5.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8321 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0239 5.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2157 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4076 5.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2746 10.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5994 10.2204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.6506 10.4917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.6960 10.2416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2026 11.0962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1514 10.8251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7101 11.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7670 10.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9772 10.4343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6721 10.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1061 11.0751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2248 11.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9970 10.5303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0482 10.8016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0936 10.5515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6001 11.4061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5489 11.1350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1077 11.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1645 10.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3748 10.7442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5890 11.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5037 11.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6224 11.7354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3880 9.8614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4392 10.1326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4846 9.8825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9912 10.7371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9400 10.4660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4988 10.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5556 9.7047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7658 10.0752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4607 10.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8947 10.7160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0134 11.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4220 9.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7517 9.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9922 9.4965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7856 10.1713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8368 10.4426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8822 10.1925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3888 11.0471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3375 10.7760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8963 11.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9532 10.0147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1634 10.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3776 11.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2923 11.0260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4110 11.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1767 9.5023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2279 9.7736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2732 9.5235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7798 10.3781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7286 10.1070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2874 10.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3442 9.3457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 9.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7687 10.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6833 10.3570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8020 10.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2106 9.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5403 8.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7808 9.1374 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 69 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 2 0 0 0 0 59 63 1 0 0 0 0 77 78 1 1 0 0 0 79 78 1 1 0 0 0 80 79 1 1 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 86 1 0 0 0 0 77 86 1 0 0 0 0 78 83 1 0 0 0 0 79 84 1 0 0 0 0 80 85 1 0 0 0 0 82 87 1 0 0 0 0 71 77 1 0 0 0 0 88 89 1 1 0 0 0 90 89 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 88 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 93 98 1 0 0 0 0 94 99 1 0 0 0 0 99100 1 0 0 0 0 99101 2 0 0 0 0 84 88 1 0 0 0 0 M END > LMISSP0505BN01 > > GalNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) > C68H123N3O28 > 1429.83 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505] > - > > - > - > - > - > - > - > - > - > - > 44261284 > - > - > Active (generated by computational methods) > - $$$$