Accord 08271317182D 121126 0 0 0 0 0 0 0 0999 V2000 22.3403 7.3385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5792 7.7768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8179 7.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7802 6.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9003 6.5775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1017 7.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1030 6.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1030 5.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3420 6.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9936 8.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1551 8.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5753 6.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8081 6.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0411 6.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2739 6.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5068 6.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7397 6.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9726 6.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2054 6.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4384 6.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6712 6.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9040 6.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1369 6.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3698 6.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6027 6.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8355 6.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0685 6.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 6.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5342 6.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 6.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 6.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0505 7.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2834 7.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5162 7.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7491 7.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9820 7.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2149 7.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4477 7.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6807 7.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9135 7.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1464 7.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3792 7.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6121 7.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8450 7.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0778 7.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1071 10.1265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4108 9.8587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4321 10.1385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4475 9.8805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.9385 10.7620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9171 10.4824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4620 10.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5521 9.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7060 10.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3914 10.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9019 10.7403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9929 11.1016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6950 10.1784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7163 10.4582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7317 10.2002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2227 11.0817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.2014 10.8021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7463 11.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8363 10.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9902 10.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2113 11.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1861 11.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2771 11.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6756 12.4050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.6969 12.6848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7123 12.4268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2033 13.3083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1820 13.0287 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7269 13.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8169 12.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9708 12.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1918 13.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1667 13.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2577 13.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9531 11.7149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9744 11.9948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9898 11.7368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4808 12.6183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4594 12.3387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0043 12.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0944 11.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2483 11.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4693 13.0524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4442 12.5965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5352 12.9579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9566 11.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2967 11.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5133 11.3386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 12.0427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5896 11.4154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2196 10.4672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2073 10.5735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0087 11.2009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5287 10.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0173 11.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6229 9.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8493 10.8194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3790 12.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5522 11.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1100 11.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5070 11.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8495 10.6567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4955 13.6139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7956 14.3529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8167 14.6320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8273 15.6499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5273 14.9110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2694 15.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6742 13.9119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2797 15.1806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0384 16.0294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5062 14.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9078 15.4054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4462 13.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6149 13.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0646 14.0228 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 3 32 2 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 43 44 1 0 0 0 0 44 45 1 0 0 0 0 6 46 1 0 0 0 0 47 48 1 1 0 0 0 49 48 1 1 0 0 0 50 49 1 1 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 56 1 0 0 0 0 47 56 1 0 0 0 0 48 53 1 0 0 0 0 49 54 1 0 0 0 0 50 55 1 0 0 0 0 52 57 1 0 0 0 0 46 47 1 0 0 0 0 58 59 1 1 0 0 0 60 59 1 1 0 0 0 61 60 1 1 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 67 1 0 0 0 0 58 67 1 0 0 0 0 59 64 1 0 0 0 0 60 65 1 0 0 0 0 61 66 1 0 0 0 0 63 68 1 0 0 0 0 55 58 1 0 0 0 0 69 70 1 1 0 0 0 71 70 1 1 0 0 0 72 71 1 1 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 78 1 0 0 0 0 69 78 1 0 0 0 0 70 75 1 0 0 0 0 71 76 1 0 0 0 0 72 77 1 0 0 0 0 74 79 1 0 0 0 0 66 69 1 0 0 0 0 80 81 1 1 0 0 0 82 81 1 1 0 0 0 83 82 1 1 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 84 89 1 0 0 0 0 80 89 1 0 0 0 0 81 86 1 0 0 0 0 82 87 1 0 0 0 0 83 88 1 0 0 0 0 85 90 1 0 0 0 0 86 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 2 0 0 0 0 76 80 1 0 0 0 0 94 95 1 1 0 0 0 96 95 1 1 0 0 0 97 96 1 1 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 98103 1 0 0 0 0 94103 1 0 0 0 0 95100 1 0 0 0 0 96101 1 0 0 0 0 97102 1 0 0 0 0 99104 1 0 0 0 0 100105 1 0 0 0 0 105106 1 0 0 0 0 105107 2 0 0 0 0 87 94 1 0 0 0 0 108109 1 1 0 0 0 110109 1 1 0 0 0 111110 1 1 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 112117 1 0 0 0 0 108117 1 0 0 0 0 109114 1 0 0 0 0 110115 1 0 0 0 0 111116 1 0 0 0 0 113118 1 0 0 0 0 114119 1 0 0 0 0 119120 1 0 0 0 0 119121 2 0 0 0 0 77108 1 0 0 0 0 M END > LMISSP0502BB04 > > GalNAcalpha1-3GalNAcbeta1-3(GalNAcbeta1-4)Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/22:0) > C82H148N4O33 > 1717.00 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502] > - > > - > - > - > - > - > - > - > - > - > 44260383 > - > - > Active (generated by computational methods) > - $$$$