Accord 08271317182D 108112 0 0 0 0 0 0 0 0999 V2000 21.7702 9.0114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.0343 9.4351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2981 9.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1957 8.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3448 8.2755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5064 9.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5738 7.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5738 6.9894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8379 8.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4349 10.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6240 10.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0966 7.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3547 8.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6130 7.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8712 8.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1294 7.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3876 8.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6458 7.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9040 8.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1622 7.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4204 8.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6787 7.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6882 6.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4308 6.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4403 5.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7006 5.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9568 5.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2171 5.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4732 5.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7336 5.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9895 5.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5060 5.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7664 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 5.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5561 9.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8143 9.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0724 9.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3307 9.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5888 9.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8472 9.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1053 9.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3635 9.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6218 9.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8800 9.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1381 9.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3963 9.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6546 9.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9127 9.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5120 11.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8385 11.4493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8918 11.7199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9394 11.4704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.4471 12.3230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.3937 12.0526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9535 12.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0079 11.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2222 11.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9178 12.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3462 12.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4669 12.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2443 11.7585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2976 12.0292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3452 11.7796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8529 12.6323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7995 12.3618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3593 12.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4137 11.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6280 11.9719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8418 13.1869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7520 12.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8727 12.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1682 12.9278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2216 13.1985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2691 12.9490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7768 13.8016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7234 13.5311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2832 13.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3376 12.7715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5519 13.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7657 14.2215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6760 13.7806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7967 14.1301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2044 12.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5333 12.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7755 12.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5675 12.2604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6208 12.5310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6684 12.2815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1761 13.1341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1227 12.8637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6825 13.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7369 12.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9512 12.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1650 13.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0752 13.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1960 13.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1222 12.5773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3467 11.9706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9888 11.0534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0096 11.1562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7849 11.7632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3205 11.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7604 11.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4117 10.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 11.4733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 12.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3433 12.1744 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 79 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 2 0 0 0 0 70 73 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 80 87 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 94 98 1 0 0 0 0 M END > LMISSP0503AJ06 > > Galalpha1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0) > C76H140N2O28 > 1528.96 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > GalNAcbeta1-4Galbeta1-4Glc- (Ganglio series) [SP0503] > - > > - > - > - > - > - > - > - > - > - > 44260561 > - > - > Active (generated by computational methods) > - $$$$