Accord 08271317182D 122127 0 0 0 0 0 0 0 0999 V2000 24.2881 7.1750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5820 7.5815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.8757 7.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6963 6.4689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8799 6.4689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9945 7.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1402 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1402 5.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4340 6.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9664 8.2474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1884 8.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7228 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0110 6.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2993 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5875 6.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8758 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1640 6.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4522 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7405 6.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0287 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3170 6.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6052 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8935 6.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1818 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4701 6.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0466 6.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3348 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6230 6.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9113 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1995 6.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4878 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7760 6.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0643 6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3525 6.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1637 7.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4519 7.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7401 7.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0284 7.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3166 7.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6049 7.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8931 7.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1814 7.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4696 7.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7579 7.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0462 7.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3344 7.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6227 7.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9109 7.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0000 9.7630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3536 9.5144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.4453 9.7741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5313 9.5346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0589 10.3528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9672 10.0933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5448 10.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5566 9.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8431 9.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5510 10.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8813 10.3326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0376 10.6681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9047 9.8111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9963 10.0708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0823 9.8314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6099 10.6496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5183 10.3900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0958 10.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1077 9.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3941 10.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5992 11.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4323 10.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5886 10.9648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1020 11.8778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 17.1937 12.1376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2797 11.8981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8073 12.7163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7157 12.4568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2932 12.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3050 11.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5915 12.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7966 13.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6297 12.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7860 13.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6468 11.2373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7384 11.4971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8245 11.2576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3520 12.0758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2604 11.8163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8380 12.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8498 11.0874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1362 11.4421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3414 12.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1745 12.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3307 12.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7219 10.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0375 10.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3104 10.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1916 10.5969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2832 10.8566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3692 10.6171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8968 11.4353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8052 11.1758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3827 11.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3945 10.4469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6810 10.8016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8861 11.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7192 11.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8755 11.7506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8855 10.9010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1414 10.3188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7979 9.4387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8583 9.5373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6022 10.1197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1566 9.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5383 10.1681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2441 8.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5261 9.7656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9459 10.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1785 10.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6244 9.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9929 10.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3826 9.6146 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 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 3 36 2 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 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 6 50 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 50 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 59 62 1 0 0 0 0 73 74 1 1 0 0 0 75 74 1 1 0 0 0 76 75 1 1 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 82 1 0 0 0 0 73 82 1 0 0 0 0 74 79 1 0 0 0 0 75 80 1 0 0 0 0 76 81 1 0 0 0 0 78 83 1 0 0 0 0 70 73 1 0 0 0 0 84 85 1 1 0 0 0 86 85 1 1 0 0 0 87 86 1 1 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 88 93 1 0 0 0 0 84 93 1 0 0 0 0 85 90 1 0 0 0 0 86 91 1 0 0 0 0 87 92 1 0 0 0 0 89 94 1 0 0 0 0 90 95 1 0 0 0 0 95 96 1 0 0 0 0 95 97 2 0 0 0 0 80 84 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 91 98 1 0 0 0 0 109110 1 1 0 0 0 111110 1 1 0 0 0 112111 1 1 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 113118 1 0 0 0 0 109118 1 0 0 0 0 110115 1 0 0 0 0 111116 1 0 0 0 0 112117 1 0 0 0 0 114119 1 0 0 0 0 115120 1 0 0 0 0 120121 1 0 0 0 0 120122 2 0 0 0 0 105109 1 0 0 0 0 M END > LMISSP0502BE06 > > GalNAcalpha1-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) > C84H153N3O33 > 1732.04 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502] > - > > - > - > - > - > - > - > - > - > - > 44260409 > - > - > Active (generated by computational methods) > - $$$$