Accord 08271317182D 111116 0 0 0 0 0 0 0 0999 V2000 22.9555 7.2889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2125 7.7168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4692 7.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3850 6.5459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5259 6.5459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6988 7.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7476 6.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7476 5.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0047 6.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6170 8.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7983 8.4337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2561 6.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5072 6.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7583 6.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0093 6.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2604 6.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5115 6.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7625 6.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0136 6.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2647 6.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5157 6.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7668 6.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0179 6.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2689 6.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5200 6.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7200 7.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9711 7.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2221 7.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4732 7.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7243 7.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9753 7.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2264 7.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4775 7.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7285 7.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9796 7.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2307 7.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4817 7.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7329 7.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9840 7.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7037 10.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0242 9.7479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.0692 10.0210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1084 9.7692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.6117 10.6294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5667 10.3565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1226 10.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1863 9.5903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3848 9.9631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0778 10.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5276 10.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6406 10.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3983 10.0598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4433 10.3329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4825 10.0812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9858 10.9413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9408 10.6685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4967 10.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5604 9.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7589 10.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9746 11.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9017 10.9201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0147 11.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7658 9.3865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8108 9.6596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8500 9.4078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3533 10.2680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3083 9.9951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8642 10.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9279 9.2289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1264 9.6017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8194 9.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2692 10.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3822 10.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7934 9.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1253 8.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3609 9.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1333 8.7131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1783 8.9862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2175 8.7345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7208 9.5946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6758 9.3218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2317 9.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2954 8.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 8.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7096 10.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6367 9.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7497 9.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5008 8.0398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5458 8.3129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5850 8.0611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0883 8.9213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0433 8.6484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5992 8.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6629 7.8822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8614 8.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 8.6131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0042 8.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1172 9.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5285 7.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8603 7.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0959 7.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2967 10.4825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5451 10.0591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9383 10.6720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9239 10.9964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8553 11.3136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3027 11.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1718 9.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3406 10.5186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6338 10.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4622 10.7008 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 3 26 2 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 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 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 69 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 2 0 0 0 0 59 63 1 0 0 0 0 77 78 1 1 0 0 0 79 78 1 1 0 0 0 80 79 1 1 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 86 1 0 0 0 0 77 86 1 0 0 0 0 78 83 1 0 0 0 0 79 84 1 0 0 0 0 80 85 1 0 0 0 0 82 87 1 0 0 0 0 70 77 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 84 88 1 0 0 0 0 102103 1 1 0 0 0 103104 1 1 0 0 0 105104 1 1 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 106111 1 0 0 0 0 103108 1 0 0 0 0 104109 1 0 0 0 0 105110 1 0 0 0 0 102111 1 0 0 0 0 71102 1 0 0 0 0 M END > LMISSP0504AR01 > > GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0) > C74H133N3O32 > 1575.89 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504] > - > > - > - > - > - > - > - > - > - > - > 44260748 > - > - > Active (generated by computational methods) > - $$$$