Accord 08271317192D 105109 0 0 0 0 0 0 0 0999 V2000 21.1830 7.7807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4438 8.2062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.7043 7.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6104 7.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7556 7.0414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9226 8.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9812 6.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9812 5.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2420 7.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8462 8.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0317 8.9197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4972 6.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7520 7.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0069 6.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2617 7.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5166 6.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9588 8.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2137 7.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4685 8.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7233 7.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9780 8.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2331 7.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4878 8.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7426 7.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5166 5.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7426 7.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9261 6.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1097 7.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2932 6.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4766 7.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6602 6.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7073 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8979 5.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0886 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2792 5.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4699 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6605 5.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8512 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0418 5.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2325 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4232 5.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6138 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8045 5.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9277 10.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2516 10.2277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.3014 10.4994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3454 10.2489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8512 11.1047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8014 10.8333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3595 11.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4179 10.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6255 10.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3200 10.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7575 11.0836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8749 11.4345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6439 10.5381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6937 10.8098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7377 10.5593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2435 11.4151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1937 11.1436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7518 11.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8102 10.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0178 10.7522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2324 11.9718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1498 11.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2672 11.7449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1856 10.8562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4073 10.2472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0480 9.3266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0652 9.4298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8433 10.0390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3772 9.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8225 10.0895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4688 8.8576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6082 9.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2028 10.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4001 10.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4806 7.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5304 8.2451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5744 7.9947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0802 8.8505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0304 8.5790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5886 8.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6469 7.8166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8545 8.1876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0691 9.2720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9865 8.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1040 9.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5132 7.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8433 7.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0827 7.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0224 8.2916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2440 7.6826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8848 6.7620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9019 6.8652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6801 7.4744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2140 7.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6593 7.5249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3055 6.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 7.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0395 8.3950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2368 7.8872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7493 7.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1347 7.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4964 6.9460 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 6 44 1 0 0 0 0 45 46 1 1 0 0 0 47 46 1 1 0 0 0 48 47 1 1 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 54 1 0 0 0 0 45 54 1 0 0 0 0 46 51 1 0 0 0 0 47 52 1 0 0 0 0 48 53 1 0 0 0 0 50 55 1 0 0 0 0 44 45 1 0 0 0 0 56 57 1 1 0 0 0 58 57 1 1 0 0 0 59 58 1 1 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 65 1 0 0 0 0 56 65 1 0 0 0 0 57 62 1 0 0 0 0 58 63 1 0 0 0 0 59 64 1 0 0 0 0 61 66 1 0 0 0 0 53 56 1 0 0 0 0 67 68 1 1 0 0 0 69 68 1 1 0 0 0 70 69 1 1 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 76 1 0 0 0 0 67 76 1 0 0 0 0 68 73 1 0 0 0 0 69 74 1 0 0 0 0 70 75 1 0 0 0 0 72 77 1 0 0 0 0 63 67 1 0 0 0 0 78 79 1 1 0 0 0 80 79 1 1 0 0 0 81 80 1 1 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 82 87 1 0 0 0 0 78 87 1 0 0 0 0 79 84 1 0 0 0 0 80 85 1 0 0 0 0 81 86 1 0 0 0 0 83 88 1 0 0 0 0 84 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 2 0 0 0 0 74 78 1 0 0 0 0 92 93 1 1 0 0 0 94 93 1 1 0 0 0 95 94 1 1 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 96101 1 0 0 0 0 92101 1 0 0 0 0 93 98 1 0 0 0 0 94 99 1 0 0 0 0 95100 1 0 0 0 0 97102 1 0 0 0 0 98103 1 0 0 0 0 103104 1 0 0 0 0 103105 2 0 0 0 0 85 92 1 0 0 0 0 M END > LMISSP0506AD03 > > GalNAcalpha1-3GalNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) > C72H131N3O28 > 1485.89 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galalpha1-3Galbeta1-4Glc- (Isoglobo series) [SP0506] > - > > - > - > - > - > - > - > - > - > - > 44261862 > - > - > Active (generated by computational methods) > - $$$$