Accord 08271317192D 113118 0 0 0 0 0 0 0 0999 V2000 22.3845 7.8024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.6389 8.2316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8931 7.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8155 7.0567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9534 7.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1304 8.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1724 6.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1724 5.7537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4268 7.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0448 8.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2233 8.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6757 6.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9242 7.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1726 6.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4211 7.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6696 6.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1413 8.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3897 7.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6382 8.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8866 7.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1350 8.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3836 7.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6320 8.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8805 7.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6696 5.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8805 7.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0569 6.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2335 7.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4100 6.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5865 7.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7631 6.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8533 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0371 5.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2208 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4045 5.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5883 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7720 5.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9557 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1394 5.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3232 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5069 5.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1355 10.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4536 10.2703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4953 10.5443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5311 10.2917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0327 11.1549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9910 10.8811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5454 11.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6128 10.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8051 10.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4970 10.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9553 11.1336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0652 11.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8151 10.5833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8567 10.8574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8925 10.6047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3941 11.4679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3525 11.1941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9068 11.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9742 10.4251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1665 10.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3829 12.0294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3168 11.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4266 11.8005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1699 9.9076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2116 10.1817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2474 9.9290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7490 10.7922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7073 10.5184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2616 10.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3291 9.7494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5213 10.1236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2132 10.4829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6716 10.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7815 11.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1942 9.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5271 9.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7601 9.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5313 10.2207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5730 10.4947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6088 10.2421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1104 11.1052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0687 10.8314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6231 11.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6905 10.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8828 10.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0992 11.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0330 11.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1429 11.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0435 10.5416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2585 9.9274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8961 8.9988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9049 9.1029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6897 9.7173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2196 9.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6773 9.7683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3119 8.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 9.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0522 10.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2427 10.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7681 9.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1568 9.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5130 9.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1660 10.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1750 9.1970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3427 8.9596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5669 8.2244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7383 9.1967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3355 8.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6316 9.6634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1887 8.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8580 7.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5706 9.4342 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 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 73 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 85104 1 0 0 0 0 M END > LMISSP0505CU02 > > GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) > C76H137N3O32 > 1603.92 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505] > - > > - > - > - > - > - > - > - > - > - > 44261541 > - > - > Active (generated by computational methods) > - $$$$