Accord 08271317192D 118123 0 0 0 0 0 0 0 0999 V2000 22.0093 7.7825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.2696 8.2083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5296 7.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4370 7.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5816 7.0426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7494 8.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8067 6.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8067 5.7497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0669 7.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6723 8.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8572 8.9223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3216 6.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5759 7.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8302 6.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0845 7.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3389 6.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7836 8.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0379 7.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2922 8.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5465 7.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8007 8.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0552 7.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3094 8.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5637 7.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3389 5.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5637 7.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7466 6.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9296 7.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1125 6.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2954 7.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4784 6.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5290 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7191 5.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9092 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0992 5.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2893 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4794 5.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6695 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8595 5.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0496 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2397 5.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4298 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6198 5.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8099 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 5.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7545 10.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0779 10.2312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1271 10.5031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1704 10.2525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6758 11.1089 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.6267 10.8372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1845 11.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2436 10.0743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4500 10.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1443 10.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5835 11.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7003 11.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4677 10.5418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5168 10.8137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5601 10.5631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0656 11.4195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0164 11.1478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5743 11.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6334 10.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8397 10.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0545 11.9766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9732 11.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0900 11.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0070 10.8602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2281 10.2508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8686 9.3295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8850 9.4327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6637 10.0424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1973 9.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6436 10.0930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2889 8.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4278 9.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0234 10.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2202 10.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3000 7.9754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3492 8.2473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3925 7.9966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8980 8.8531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8488 8.5814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4066 8.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4658 7.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6721 8.1897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3664 8.5462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8056 8.8319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9224 9.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3319 7.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6623 7.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9012 7.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6898 8.2860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7389 8.5579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7822 8.3072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2877 9.1637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2386 8.8920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7964 9.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8555 8.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 8.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2766 9.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1954 9.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3121 9.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3779 11.7164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6978 12.4344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7468 12.7056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7571 13.6946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4372 12.9767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1866 13.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5799 12.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2250 13.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9621 14.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3883 12.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8068 13.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3584 11.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5222 11.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9876 12.1137 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 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 65 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 88 94 1 0 0 0 0 105106 1 1 0 0 0 107106 1 1 0 0 0 108107 1 1 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 109114 1 0 0 0 0 105114 1 0 0 0 0 106111 1 0 0 0 0 107112 1 0 0 0 0 108113 1 0 0 0 0 110115 1 0 0 0 0 111116 1 0 0 0 0 116117 1 0 0 0 0 116118 2 0 0 0 0 66105 1 0 0 0 0 M END > LMISSP0505DQ04 > > Galbeta1-4GlcNAcbeta1-3Galalpha1-3(GalNAcbeta1-4)Galbeta1-4Glcbeta-Cer(d18:1/22:0) > C80H145N3O33 > 1675.98 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505] > - > > - > - > - > - > - > - > - > - > - > 44261687 > - > - > Active (generated by computational methods) > - $$$$