Mrv0541 02241202172D 112116 0 0 1 0 999 V2000 5.6222 -13.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9077 -12.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1932 -13.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9077 -12.0045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 -11.5920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3366 -12.0045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0511 -11.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0511 -10.7670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3366 -10.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 -10.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9077 -10.3545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9077 -9.5295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1690 -9.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 -9.5295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6463 -9.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1932 -10.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2499 -10.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9705 -9.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5491 -9.4935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9010 -10.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3366 -12.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5022 -8.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5003 -9.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2138 -9.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7849 -9.7352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 -9.3211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0733 -8.4961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3597 -8.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6443 -8.4928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6424 -9.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3559 -9.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3540 -10.5569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6386 -10.9678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6366 -11.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3743 -12.2488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0675 -10.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9551 -8.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4084 -8.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7530 -7.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7437 -7.5466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7886 -8.0852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2912 -4.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5897 -5.4363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0729 -6.0794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3714 -6.8485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1868 -6.9745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7035 -6.3314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4050 -5.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5189 -6.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4853 -7.7436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2576 -5.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8476 -4.0442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5692 -5.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8577 -5.9579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3326 -6.5942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6209 -7.3671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4345 -7.5038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9597 -6.8675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6713 -6.0946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7733 -7.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7230 -8.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0957 -8.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7557 -5.0483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1916 -3.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7956 -3.8201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9709 -3.8391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5750 -4.5629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0039 -5.2677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8287 -5.2486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2246 -4.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -5.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7502 -4.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5419 -3.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7626 -2.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -5.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3683 -6.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3650 -5.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4913 -7.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2023 -6.9920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9203 -7.3985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6312 -6.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3492 -7.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0601 -6.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7781 -7.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4890 -6.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2070 -7.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9179 -6.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6360 -7.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3469 -6.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0649 -7.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7757 -6.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4938 -7.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2047 -6.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9227 -7.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9273 -8.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1952 -6.1670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6337 -6.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7689 -6.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0554 -5.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3399 -6.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6265 -5.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9109 -6.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1975 -5.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4820 -6.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7687 -5.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0531 -6.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3397 -5.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6241 -6.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9108 -5.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9129 -4.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4844 -5.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1978 -6.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 1 0 0 0 8 20 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 6 0 0 0 12 13 1 0 0 0 0 12 15 1 1 0 0 0 13 14 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 37 1 1 0 0 0 29 40 1 6 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 6 0 0 0 33 34 1 0 0 0 0 33 20 1 1 0 0 0 34 35 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 43 42 1 1 0 0 0 42 52 1 0 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 44 51 1 1 0 0 0 45 46 1 0 0 0 0 45 40 1 1 0 0 0 46 47 1 0 0 0 0 46 50 1 6 0 0 0 47 48 1 0 0 0 0 47 49 1 1 0 0 0 54 53 1 1 0 0 0 53 63 1 0 0 0 0 54 55 1 0 0 0 0 54 59 1 0 0 0 0 55 56 1 0 0 0 0 55 49 1 6 0 0 0 56 57 1 0 0 0 0 56 62 1 1 0 0 0 57 58 1 0 0 0 0 57 61 1 6 0 0 0 58 59 1 0 0 0 0 58 60 1 1 0 0 0 65 64 1 1 0 0 0 64 74 1 0 0 0 0 65 66 1 0 0 0 0 65 70 1 0 0 0 0 66 67 1 0 0 0 0 66 73 1 1 0 0 0 67 68 1 0 0 0 0 67 72 1 1 0 0 0 68 69 1 0 0 0 0 68 71 1 6 0 0 0 69 70 1 0 0 0 0 69 51 1 1 0 0 0 75 71 1 0 0 0 0 76 75 1 0 0 0 0 77 75 2 0 0 0 0 78 60 1 0 0 0 0 79 78 1 0 0 0 0 80 79 1 0 0 0 0 81 80 1 0 0 0 0 82 81 2 0 0 0 0 83 82 1 0 0 0 0 84 83 1 0 0 0 0 85 84 1 0 0 0 0 86 85 1 0 0 0 0 87 86 1 0 0 0 0 88 87 1 0 0 0 0 89 88 1 0 0 0 0 90 89 1 0 0 0 0 91 90 1 0 0 0 0 92 91 1 0 0 0 0 93 92 1 0 0 0 0 94 93 1 0 0 0 0 80 95 1 1 0 0 0 79 96 1 6 0 0 0 97 94 1 0 0 0 0 99 98 1 0 0 0 0 100 99 1 0 0 0 0 101100 1 0 0 0 0 102101 1 0 0 0 0 103102 1 0 0 0 0 104103 1 0 0 0 0 105104 1 0 0 0 0 106105 1 0 0 0 0 107106 1 0 0 0 0 108107 1 0 0 0 0 109108 1 0 0 0 0 96109 1 0 0 0 0 110109 2 0 0 0 0 111 98 1 0 0 0 0 112111 1 0 0 0 0 M END > BMDB0011852 > bmdb > CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC > InChI=1S/C75H131N3O34/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-46(87)45(78-54(91)31-29-27-25-23-20-17-15-13-11-9-7-2)40-103-70-62(97)61(96)64(52(38-82)105-70)107-71-63(98)68(65(53(39-83)106-71)108-69-44(32-41(3)84)57(92)59(94)50(36-80)104-69)112-75(73(101)102)34-48(89)56(77-43(5)86)67(111-75)60(95)51(37-81)109-74(72(99)100)33-47(88)55(76-42(4)85)66(110-74)58(93)49(90)35-79/h28,30,44-53,55-71,79-83,87-90,92-98H,6-27,29,31-40H2,1-5H3,(H,76,85)(H,77,86)(H,78,91)(H,99,100)(H,101,102)/b30-28+/t44-,45+,46-,47+,48+,49-,50-,51-,52-,53-,55-,56-,57-,58-,59+,60-,61-,62-,63-,64-,65+,66?,67?,68-,69+,70-,71+,74-,75+/m1/s1 > IJBAVPGSRQVGSP-IEZCQMNWSA-N > C75H131N3O34 > 1618.8423 > 1617.861398355 > 34 > 173.93419537625678 > 0 > 21 > 0 > 0 > (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-tetradecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 1.06 > 0.5879853373333284 > -3.71 > 1 > 5 > -2 > 3.1250382092230886 > 2.4576634472366403 > -3.6400320114521794 > 594.9500000000003 > 387.2862 > 53 > 0 > 3.13e-01 g/l > (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-tetradecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0011852 > Ganglioside GD2 (d18:1/14:0) $$$$