Accord 08271317182D 108112 0 0 0 0 0 0 0 0999 V2000 21.7910 9.0163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.0542 9.4404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.3171 9.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2170 8.2794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3651 8.2794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5282 9.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5931 7.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5931 6.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8563 8.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4553 10.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6434 10.1516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1140 7.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3712 8.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6285 7.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8857 8.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1430 7.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4002 8.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6575 7.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9148 8.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1720 7.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4292 8.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6865 7.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6961 6.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4396 6.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4492 5.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7085 5.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9637 5.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2231 5.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4782 5.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7377 5.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9927 5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 5.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 5.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5741 9.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8313 9.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0885 9.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3458 9.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6030 9.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8604 9.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1176 9.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3748 9.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6321 9.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8894 9.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1466 9.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4038 9.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6612 9.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9183 9.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5338 11.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8594 11.4572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9115 11.7283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9579 11.4784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.4649 12.3321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4128 12.0613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9720 12.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0277 11.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2397 11.6709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9350 12.0263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3665 12.3111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4861 12.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2606 11.7669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.3127 12.0379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3591 11.7880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8661 12.6418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8139 12.3709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3732 12.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4289 11.6104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6409 11.9805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8550 13.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7677 12.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8873 12.9707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1805 12.9377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2327 13.2087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2790 12.9589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7861 13.8126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7339 13.5418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2931 13.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3489 12.7812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5609 13.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7750 14.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6877 13.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8073 14.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2155 12.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5448 12.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7861 12.5732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5752 12.2694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6273 12.5404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6737 12.2905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1807 13.1443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1286 12.8735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6878 13.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7435 12.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9556 12.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1696 13.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0823 13.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2019 13.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1255 12.5868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3490 11.9793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9906 11.0609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0102 11.1638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7864 11.7715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3215 11.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7632 11.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 10.5930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 11.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1450 12.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3443 12.1833 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 2 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 > LMISSP0503AJ08 > > Galalpha1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z)) > C76H138N2O28 > 1526.94 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > GalNAcbeta1-4Galbeta1-4Glc- (Ganglio series) [SP0503] > - > > - > - > - > - > - > - > - > - > - > 44260563 > - > - > Active (generated by computational methods) > - $$$$