Accord 08271317192D 100104 0 0 0 0 0 0 0 0999 V2000 22.0844 7.7405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.3569 8.1593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.6292 7.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5050 7.0129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6638 7.0129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8122 8.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9017 6.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9017 5.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1742 7.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7529 8.8453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9513 8.8614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4413 6.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7079 7.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9746 6.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2412 7.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5080 6.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8955 8.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1622 7.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4289 8.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6955 7.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9621 8.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2290 7.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4955 8.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7622 7.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5080 5.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7622 7.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9586 6.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1552 7.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3516 6.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5480 7.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7446 6.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7115 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9150 5.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1185 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3220 5.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5255 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7290 5.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9325 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1360 5.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3395 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5430 5.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8172 10.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1519 10.1486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.2168 10.4160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2759 10.1695 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.7896 11.0117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7247 10.7446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2899 10.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3314 9.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5675 10.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2668 10.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6656 10.9910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7971 11.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6015 10.4541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6664 10.7214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7255 10.4749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2392 11.3172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1743 11.0500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7394 11.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7810 10.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0171 10.6648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2282 11.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1152 11.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2467 11.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0446 9.7947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1095 10.0621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1687 9.8156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6823 10.6579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6174 10.3907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1826 10.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2242 9.6404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4602 10.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1596 10.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5584 10.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6898 10.9824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0925 9.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4174 9.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6689 9.4351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4942 10.1002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5591 10.3676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6183 10.1211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1319 10.9633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0670 10.6962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6322 10.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6737 9.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9098 10.3110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1210 11.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0080 10.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1394 11.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0909 10.4133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3249 9.8140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9713 8.9079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0041 9.0095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7699 9.6090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3112 9.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7335 9.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4013 8.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 9.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1236 10.5151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3337 10.0153 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 39 40 1 0 0 0 0 40 41 1 0 0 0 0 6 42 1 0 0 0 0 43 44 1 1 0 0 0 45 44 1 1 0 0 0 46 45 1 1 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 52 1 0 0 0 0 43 52 1 0 0 0 0 44 49 1 0 0 0 0 45 50 1 0 0 0 0 46 51 1 0 0 0 0 48 53 1 0 0 0 0 42 43 1 0 0 0 0 54 55 1 1 0 0 0 56 55 1 1 0 0 0 57 56 1 1 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 63 1 0 0 0 0 54 63 1 0 0 0 0 55 60 1 0 0 0 0 56 61 1 0 0 0 0 57 62 1 0 0 0 0 59 64 1 0 0 0 0 51 54 1 0 0 0 0 65 66 1 1 0 0 0 67 66 1 1 0 0 0 68 67 1 1 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 74 1 0 0 0 0 65 74 1 0 0 0 0 66 71 1 0 0 0 0 67 72 1 0 0 0 0 68 73 1 0 0 0 0 70 75 1 0 0 0 0 71 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 2 0 0 0 0 61 65 1 0 0 0 0 79 80 1 1 0 0 0 81 80 1 1 0 0 0 82 81 1 1 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 88 1 0 0 0 0 79 88 1 0 0 0 0 80 85 1 0 0 0 0 81 86 1 0 0 0 0 82 87 1 0 0 0 0 84 89 1 0 0 0 0 73 79 1 0 0 0 0 90 91 1 1 0 0 0 92 91 1 1 0 0 0 93 92 1 1 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 94 99 1 0 0 0 0 90 99 1 0 0 0 0 91 96 1 0 0 0 0 92 97 1 0 0 0 0 93 98 1 0 0 0 0 95100 1 0 0 0 0 86 90 1 0 0 0 0 M END > LMISSP0505AC02 > > Galalpha1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) > C68H124N2O28 > 1416.83 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505] > - > > - > - > - > - > - > - > - > - > - > 44260989 > - > - > Active (generated by computational methods) > - $$$$