Mrv0541 02241202182D 120124 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 5.6464 -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 10.0676 -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 10.7887 -8.0853 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 10.4051 -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 12.6210 -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 12.0958 -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 15.4909 -7.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2023 -6.9936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9198 -7.4008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6313 -6.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3488 -7.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0602 -6.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7777 -7.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4891 -6.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2066 -7.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9180 -6.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6356 -7.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3470 -6.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0645 -7.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7759 -6.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4935 -7.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2048 -6.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9223 -7.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9259 -8.2258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1961 -6.1686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6338 -6.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9159 -5.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1999 -6.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4870 -5.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7710 -6.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0581 -5.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3421 -6.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6291 -5.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9131 -6.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2002 -5.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4858 -5.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7697 -6.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0568 -5.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3408 -6.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6278 -5.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9119 -6.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1989 -5.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4830 -6.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7700 -5.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0540 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3410 -5.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6251 -6.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9121 -5.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9152 -4.9338 0.0000 O 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 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119 96 1 0 0 0 0 119120 2 0 0 0 0 M END > BMDB0011854 > 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)CCCCCCCCCCC\C=C/CCCCCCCC > InChI=1S/C83H145N3O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(99)86-53(54(95)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-111-78-70(105)69(104)72(60(46-90)113-78)115-79-71(106)76(73(61(47-91)114-79)116-77-52(40-49(3)92)65(100)67(102)58(44-88)112-77)120-83(81(109)110)42-56(97)64(85-51(5)94)75(119-83)68(103)59(45-89)117-82(80(107)108)41-55(96)63(84-50(4)93)74(118-82)66(101)57(98)43-87/h20-21,36,38,52-61,63-79,87-91,95-98,100-106H,6-19,22-35,37,39-48H2,1-5H3,(H,84,93)(H,85,94)(H,86,99)(H,107,108)(H,109,110)/b21-20-,38-36+/t52-,53+,54-,55+,56+,57-,58-,59-,60-,61-,63-,64-,65-,66-,67+,68-,69-,70-,71-,72-,73+,74?,75?,76-,77+,78-,79+,82-,83+/m1/s1 > YRIKHHLTFIRSIW-CSSIKJGCSA-N > C83H145N3O34 > 1729.0391 > 1727.970948803 > 34 > 188.01798935530564 > 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)-6-{[(2S,3R,4E)-2-[(13Z)-docos-13-enamido]-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 2.25 > 3.7826130006666663 > -4.33 > 1 > 5 > -2 > 3.1250382092230886 > 2.4576634472366403 > -3.6400320114521794 > 594.9500000000003 > 425.21079999999995 > 60 > 0 > 8.14e-02 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)-6-{[(2S,3R,4E)-2-[(13Z)-docos-13-enamido]-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0011854 > Ganglioside GD2 (d18:1/22:1(13Z)) $$$$