Accord 08271317182D 113118 0 0 0 0 0 0 0 0999 V2000 24.2752 7.2158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5554 7.6304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.8354 7.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6912 6.4961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8590 6.4961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9952 7.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1051 6.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1051 5.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3853 6.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9473 8.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1542 8.3249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6602 6.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9346 6.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2091 6.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4836 6.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7580 6.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0325 6.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3070 6.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5814 6.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8559 6.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1304 6.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4049 6.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6793 6.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9538 6.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2283 6.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5027 6.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7772 6.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1095 7.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3840 7.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6585 7.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9329 7.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2074 7.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4819 7.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7563 7.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0308 7.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3053 7.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5797 7.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8542 7.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1287 7.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4033 7.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6777 7.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0000 9.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3417 9.5980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.4166 9.8625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4858 9.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0046 10.4520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9297 10.1876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4995 10.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5300 9.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7848 9.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4874 10.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8607 10.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0013 10.7730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8291 9.9002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9040 10.1647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9732 9.9209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4920 10.7542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.4171 10.4898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9869 10.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0174 9.7475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2722 10.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4812 11.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3481 10.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4887 11.0752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8229 11.0430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8977 11.3075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9669 11.0637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4858 11.8969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4109 11.6326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9807 11.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0112 10.8903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2660 11.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4749 12.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3418 11.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4825 12.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8809 10.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2024 10.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4618 10.6872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3039 10.3907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3787 10.6552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4479 10.4114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9668 11.2446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8919 10.9803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4617 11.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4922 10.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7470 10.5992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9559 11.7867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8228 11.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9635 11.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7849 9.7384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8598 10.0029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9289 9.7590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4478 10.5923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3729 10.3280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9427 10.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9732 9.5857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2280 9.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9306 10.2938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3038 10.5718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4445 10.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8429 9.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1644 9.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4239 9.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4178 9.8456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0000 9.1220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1917 9.3338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1858 9.1041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8060 9.8278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2692 9.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6086 9.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 8.9111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1858 8.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6144 9.6161 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 3 28 2 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 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 62 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 72 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 96101 1 0 0 0 0 101102 1 0 0 0 0 101103 2 0 0 0 0 86 90 1 0 0 0 0 104105 1 1 0 0 0 105106 1 1 0 0 0 107106 1 1 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 108113 1 0 0 0 0 105110 1 0 0 0 0 106111 1 0 0 0 0 107112 1 0 0 0 0 104113 1 0 0 0 0 97104 1 0 0 0 0 M END > LMISSP0503AG02 > > Fucalpha1-3GlcNAcbeta1-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/18:0) > C76H137N3O32 > 1603.92 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > GalNAcbeta1-4Galbeta1-4Glc- (Ganglio series) [SP0503] > - > > - > - > - > - > - > - > - > - > - > 44260533 > - > - > Active (generated by computational methods) > - $$$$