Accord 08271317192D 101105 0 0 0 0 0 0 0 0999 V2000 18.2412 7.7913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4989 8.2186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7563 7.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6704 7.0489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8120 7.0489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9838 8.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0344 6.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0344 5.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2920 7.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9030 8.9186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0850 8.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5442 6.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7959 7.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0476 6.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2993 7.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5511 6.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0077 8.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2594 7.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5112 8.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7629 7.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0145 8.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2664 7.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5180 8.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7697 7.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5511 5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7697 7.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9498 6.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1300 7.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 6.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4901 7.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6702 6.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7384 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9257 5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1129 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3002 5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4875 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6748 5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8620 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0493 5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9890 10.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3100 10.2485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.3559 10.5213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3959 10.2698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8996 11.1292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8538 10.8566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4101 11.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4729 10.0910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6730 10.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3662 10.8213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8139 11.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9276 11.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6873 10.5602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7331 10.8330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7731 10.5815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2769 11.4409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2310 11.1683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7873 11.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8501 10.4027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0502 10.7752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2657 11.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1911 11.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3049 11.7720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2146 10.8797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4330 10.2681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0722 9.3436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0853 9.4473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8666 10.0590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3986 9.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8499 10.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4905 8.8727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6264 9.7669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2276 10.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4216 10.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4982 7.9848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5441 8.2577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5841 8.0061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0878 8.8656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0420 8.5930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5983 8.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6611 7.8273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 8.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 8.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 8.8444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1158 9.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 7.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8583 7.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 7.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5867 11.7388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9044 12.4593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9500 12.7315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9603 13.7239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6428 13.0035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3913 13.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7860 12.0294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4264 13.2663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1661 14.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5972 12.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0137 13.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5638 11.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 11.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1917 12.1375 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 6 40 1 0 0 0 0 41 42 1 1 0 0 0 43 42 1 1 0 0 0 44 43 1 1 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 50 1 0 0 0 0 41 50 1 0 0 0 0 42 47 1 0 0 0 0 43 48 1 0 0 0 0 44 49 1 0 0 0 0 46 51 1 0 0 0 0 40 41 1 0 0 0 0 52 53 1 1 0 0 0 54 53 1 1 0 0 0 55 54 1 1 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 61 1 0 0 0 0 52 61 1 0 0 0 0 53 58 1 0 0 0 0 54 59 1 0 0 0 0 55 60 1 0 0 0 0 57 62 1 0 0 0 0 49 52 1 0 0 0 0 63 64 1 1 0 0 0 65 64 1 1 0 0 0 66 65 1 1 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 72 1 0 0 0 0 63 72 1 0 0 0 0 64 69 1 0 0 0 0 65 70 1 0 0 0 0 66 71 1 0 0 0 0 68 73 1 0 0 0 0 59 63 1 0 0 0 0 74 75 1 1 0 0 0 76 75 1 1 0 0 0 77 76 1 1 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 78 83 1 0 0 0 0 74 83 1 0 0 0 0 75 80 1 0 0 0 0 76 81 1 0 0 0 0 77 82 1 0 0 0 0 79 84 1 0 0 0 0 80 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 2 0 0 0 0 70 74 1 0 0 0 0 88 89 1 1 0 0 0 90 89 1 1 0 0 0 91 90 1 1 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 92 97 1 0 0 0 0 88 97 1 0 0 0 0 89 94 1 0 0 0 0 90 95 1 0 0 0 0 91 96 1 0 0 0 0 93 98 1 0 0 0 0 94 99 1 0 0 0 0 99100 1 0 0 0 0 99101 2 0 0 0 0 60 88 1 0 0 0 0 M END > LMISSP0505DP01 > > GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/16:0) > C68H123N3O28 > 1429.83 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505] > - > > - > - > - > - > - > - > - > - > - > 44261676 > - > - > Active (generated by computational methods) > - $$$$