Accord 08271317182D 113118 0 0 0 0 0 0 0 0999 V2000 22.9418 7.2873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.1994 7.7148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4567 7.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3710 6.5449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5126 6.5449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6845 7.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7349 6.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7349 5.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9925 6.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6036 8.4148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7856 8.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2446 6.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4963 6.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7479 6.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9996 6.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2512 6.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5029 6.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7545 6.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0062 6.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2578 6.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5095 6.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7611 6.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0128 6.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2645 6.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5161 6.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7678 6.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0194 6.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7081 7.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9597 7.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2114 7.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4630 7.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7147 7.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9664 7.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2180 7.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4697 7.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7213 7.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9730 7.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2246 7.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4763 7.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7280 7.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9797 7.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6894 10.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0105 9.7444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.0562 10.0172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.0961 9.7657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5999 10.6252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5541 10.3525 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1104 10.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1732 9.5868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3732 9.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0664 10.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5143 10.6040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6279 10.9563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3874 10.0561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4332 10.3289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4731 10.0774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9768 10.9369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9310 10.6642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4873 10.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5502 9.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7501 10.2712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9656 11.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8912 10.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0049 11.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7578 9.3832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8035 9.6561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8434 9.4046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3472 10.2640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3014 9.9914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8576 10.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9205 9.2257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1205 9.5983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8137 9.9561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2616 10.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3752 10.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7862 9.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1177 8.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3539 9.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1281 8.7104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1739 8.9833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2138 8.7317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7175 9.5912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6717 9.3186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2280 9.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2909 8.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4908 8.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7063 10.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6319 9.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7456 9.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4985 8.0376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5442 8.3105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5842 8.0589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0879 8.9184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0421 8.6458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5984 8.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6612 7.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 8.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 8.6105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0023 8.8972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1160 9.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5269 7.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8585 7.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0946 7.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2914 10.4784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5404 10.0553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9340 10.6678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9205 10.9919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8511 11.3088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2989 11.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1666 9.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3369 10.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6306 10.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4576 10.6965 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 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 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 73104 1 0 0 0 0 M END > LMISSP0504AR02 > > GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) > C76H137N3O32 > 1603.92 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504] > - > > - > - > - > - > - > - > - > - > - > 44260749 > - > - > Active (generated by computational methods) > - $$$$