Accord 08271317182D 105109 0 0 0 0 0 0 0 0999 V2000 20.5745 7.3080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8246 7.7398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0745 7.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0080 6.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1411 6.5581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3248 7.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3555 6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3555 5.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6056 6.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2329 8.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4067 8.4635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8501 6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0942 6.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3384 6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5824 6.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8265 6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0706 6.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3148 6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5589 6.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8030 6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0470 6.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2912 6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5353 6.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7794 6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0235 6.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2677 6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5117 6.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7558 6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 6.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3183 7.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5625 7.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8066 7.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0506 7.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2947 7.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5389 7.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7830 7.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0271 7.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2712 7.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5153 7.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7594 7.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0035 7.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2477 7.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4918 7.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3300 10.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6440 9.7907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.6798 10.0664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7098 9.8122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2083 10.6807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1725 10.4052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7241 10.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7980 9.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9793 10.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6693 10.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1426 10.6593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2471 11.0153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9832 10.1057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0191 10.3813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0490 10.1272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5476 10.9956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5117 10.7202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0634 10.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1373 9.9465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3185 10.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5363 11.5605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4819 10.9742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5863 11.3302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0085 12.2993 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.0444 12.5750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0743 12.3209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5729 13.1893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5370 12.9138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0887 13.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1626 12.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3438 12.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5616 13.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5072 13.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6116 13.5239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3411 11.6195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3770 11.8952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4069 11.6410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9055 12.5095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8696 12.2340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4213 12.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4952 11.4603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6764 11.8368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8942 12.9371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8398 12.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9442 12.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3595 11.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6945 11.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9227 11.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8755 13.4903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1860 14.2184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2216 14.4934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2321 15.4962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9217 14.7683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6675 15.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0664 13.7839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6925 15.0338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4400 15.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8861 14.4931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2965 15.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8418 13.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0079 13.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4659 13.8932 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 3 30 2 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 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 41 42 1 0 0 0 0 42 43 1 0 0 0 0 6 44 1 0 0 0 0 45 46 1 1 0 0 0 47 46 1 1 0 0 0 48 47 1 1 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 54 1 0 0 0 0 45 54 1 0 0 0 0 46 51 1 0 0 0 0 47 52 1 0 0 0 0 48 53 1 0 0 0 0 50 55 1 0 0 0 0 44 45 1 0 0 0 0 56 57 1 1 0 0 0 58 57 1 1 0 0 0 59 58 1 1 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 65 1 0 0 0 0 56 65 1 0 0 0 0 57 62 1 0 0 0 0 58 63 1 0 0 0 0 59 64 1 0 0 0 0 61 66 1 0 0 0 0 53 56 1 0 0 0 0 67 68 1 1 0 0 0 69 68 1 1 0 0 0 70 69 1 1 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 76 1 0 0 0 0 67 76 1 0 0 0 0 68 73 1 0 0 0 0 69 74 1 0 0 0 0 70 75 1 0 0 0 0 72 77 1 0 0 0 0 64 67 1 0 0 0 0 78 79 1 1 0 0 0 80 79 1 1 0 0 0 81 80 1 1 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 82 87 1 0 0 0 0 78 87 1 0 0 0 0 79 84 1 0 0 0 0 80 85 1 0 0 0 0 81 86 1 0 0 0 0 83 88 1 0 0 0 0 84 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 2 0 0 0 0 74 78 1 0 0 0 0 92 93 1 1 0 0 0 94 93 1 1 0 0 0 95 94 1 1 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 96101 1 0 0 0 0 92101 1 0 0 0 0 93 98 1 0 0 0 0 94 99 1 0 0 0 0 95100 1 0 0 0 0 97102 1 0 0 0 0 98103 1 0 0 0 0 103104 1 0 0 0 0 103105 2 0 0 0 0 75 92 1 0 0 0 0 M END > LMISSP0502BC03 > > GalNAcbeta1-3(GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/20:0) > C72H131N3O28 > 1485.89 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502] > - > > - > - > - > - > - > - > - > - > - > 44260390 > - > - > Active (generated by computational methods) > - $$$$