Accord 08271317182D 113118 0 0 0 0 0 0 0 0999 V2000 22.5764 7.5132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.8226 7.9473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.0686 7.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0121 6.7595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1406 6.7595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3305 7.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3510 6.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3510 5.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5972 6.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2330 8.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4024 8.6747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8378 6.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0780 6.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3182 6.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5584 6.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7986 6.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0388 6.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2790 6.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5192 6.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7594 6.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9996 6.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2397 6.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4799 6.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7201 6.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3084 7.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5486 7.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7888 7.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0290 7.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2692 7.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5094 7.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7496 7.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9898 7.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2300 7.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4701 7.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7103 7.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9505 7.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1908 7.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4310 7.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3355 10.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6461 10.0080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.6772 10.2850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7024 10.0296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.1986 10.9023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1674 10.6255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7169 10.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7960 9.8480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9684 10.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6569 10.5896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1423 10.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2424 11.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9675 10.3245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9987 10.6015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0239 10.3461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5200 11.2188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4888 10.9419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0383 11.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1175 10.1645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2898 10.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5086 11.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4637 11.1972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5638 11.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2823 9.6413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3134 9.9184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3386 9.6630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8347 10.5356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8036 10.2588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3531 10.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4322 9.4814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6046 9.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2931 10.2230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7785 10.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8786 10.8718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2958 9.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6325 9.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8569 9.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5970 8.9582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6282 9.2352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6534 8.9798 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1495 9.8525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1183 9.5757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6678 9.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7470 8.7983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9193 9.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1381 10.4201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0932 9.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1933 10.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0709 9.2826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2772 8.6617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9109 7.7229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9087 7.8281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7022 8.4493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2269 8.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7006 8.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 7.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 8.0716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0687 9.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2503 8.8703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7925 8.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1854 8.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5345 7.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2167 8.7983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2258 7.9233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3843 7.6833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6000 6.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7733 7.9230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3660 7.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6875 8.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2286 7.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8943 6.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6148 8.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7201 5.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0967 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5584 5.5583 0.0000 C 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 3 25 2 0 0 0 0 25 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 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 6 39 1 0 0 0 0 40 41 1 1 0 0 0 42 41 1 1 0 0 0 43 42 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 49 1 0 0 0 0 40 49 1 0 0 0 0 41 46 1 0 0 0 0 42 47 1 0 0 0 0 43 48 1 0 0 0 0 45 50 1 0 0 0 0 39 40 1 0 0 0 0 51 52 1 1 0 0 0 53 52 1 1 0 0 0 54 53 1 1 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 60 1 0 0 0 0 51 60 1 0 0 0 0 52 57 1 0 0 0 0 53 58 1 0 0 0 0 54 59 1 0 0 0 0 56 61 1 0 0 0 0 48 51 1 0 0 0 0 62 63 1 1 0 0 0 64 63 1 1 0 0 0 65 64 1 1 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 71 1 0 0 0 0 62 71 1 0 0 0 0 63 68 1 0 0 0 0 64 69 1 0 0 0 0 65 70 1 0 0 0 0 67 72 1 0 0 0 0 68 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 2 0 0 0 0 58 62 1 0 0 0 0 76 77 1 1 0 0 0 78 77 1 1 0 0 0 79 78 1 1 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 85 1 0 0 0 0 76 85 1 0 0 0 0 77 82 1 0 0 0 0 78 83 1 0 0 0 0 79 84 1 0 0 0 0 81 86 1 0 0 0 0 69 76 1 0 0 0 0 87 88 1 1 0 0 0 89 88 1 1 0 0 0 90 89 1 1 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 91 96 1 0 0 0 0 87 96 1 0 0 0 0 88 93 1 0 0 0 0 89 94 1 0 0 0 0 90 95 1 0 0 0 0 92 97 1 0 0 0 0 93 98 1 0 0 0 0 98 99 1 0 0 0 0 98100 2 0 0 0 0 83 87 1 0 0 0 0 101102 1 1 0 0 0 102103 1 1 0 0 0 104103 1 1 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 105110 1 0 0 0 0 102107 1 0 0 0 0 103108 1 0 0 0 0 104109 1 0 0 0 0 101110 1 0 0 0 0 82101 1 0 0 0 0 24111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 M END > LMISSP0504AF02 > > GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/18:0) > C76H137N3O32 > 1603.92 > Sphingolipids [SP] > Neutral glycosphingolipids [SP05] > Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504] > - > > - > - > - > - > - > - > - > - > - > 44260653 > - > - > Active (generated by computational methods) > - $$$$