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60 1 0 0 0 0 70 61 1 0 0 0 0 71 62 1 0 0 0 0 73 72 1 0 0 0 0 76 54 1 0 0 0 0 76 70 1 0 0 0 0 77 63 1 0 0 0 0 77 72 1 0 0 0 0 78 64 1 0 0 0 0 79 66 1 0 0 0 0 79 68 1 0 0 0 0 80 67 1 0 0 0 0 80 69 1 0 0 0 0 81 71 1 0 0 0 0 81 74 1 0 0 0 0 82 75 1 0 0 0 0 82 78 1 0 0 0 0 83 54 1 0 0 0 0 84 73 1 0 0 0 0 85 74 1 0 0 0 0 86 75 1 0 0 0 0 89 42 1 0 0 0 0 89 87 1 1 0 0 0 90 43 1 0 0 0 0 90 88 1 6 0 0 0 91 52 2 0 0 0 0 66 91 1 6 0 0 0 92 53 2 0 0 0 0 67 92 1 1 0 0 0 55 93 1 6 0 0 0 93 65 2 0 0 0 0 94 44 1 0 0 0 0 95 45 1 0 0 0 0 96 46 1 0 0 0 0 97 47 1 0 0 0 0 98 48 1 0 0 0 0 99 49 1 0 0 0 0 100 51 2 0 0 0 0 101 52 1 0 0 0 0 102 53 1 0 0 0 0 56103 1 1 0 0 0 57104 1 6 0 0 0 58105 1 1 0 0 0 59106 1 1 0 0 0 60107 1 6 0 0 0 65108 1 4 0 0 0 68109 1 6 0 0 0 69110 1 1 0 0 0 70111 1 1 0 0 0 71112 1 1 0 0 0 72113 1 6 0 0 0 73114 1 1 0 0 0 74115 1 6 0 0 0 75116 1 1 0 0 0 117 87 2 0 0 0 0 118 87 1 0 0 0 0 119 88 2 0 0 0 0 120 88 1 0 0 0 0 121 50 1 0 0 0 0 84121 1 6 0 0 0 122 61 1 0 0 0 0 122 83 1 0 0 0 0 123 62 1 0 0 0 0 123 85 1 0 0 0 0 124 63 1 0 0 0 0 124 84 1 0 0 0 0 125 64 1 0 0 0 0 125 86 1 0 0 0 0 76126 1 6 0 0 0 85126 1 1 0 0 0 77127 1 6 0 0 0 86127 1 1 0 0 0 78128 1 1 0 0 0 83128 1 1 0 0 0 129 79 1 0 0 0 0 129 89 1 0 0 0 0 130 80 1 0 0 0 0 130 90 1 0 0 0 0 81131 1 1 0 0 0 89131 1 6 0 0 0 82132 1 1 0 0 0 90132 1 1 0 0 0 133 37 1 0 0 0 0 134 39 1 0 0 0 0 54135 1 1 0 0 0 55136 1 6 0 0 0 56137 1 1 0 0 0 57138 1 1 0 0 0 58139 1 6 0 0 0 59140 1 1 0 0 0 60141 1 6 0 0 0 61142 1 6 0 0 0 62143 1 6 0 0 0 63144 1 1 0 0 0 64145 1 6 0 0 0 66146 1 6 0 0 0 67147 1 1 0 0 0 68148 1 6 0 0 0 69149 1 1 0 0 0 70150 1 6 0 0 0 71151 1 6 0 0 0 72152 1 1 0 0 0 73153 1 6 0 0 0 74154 1 1 0 0 0 75155 1 1 0 0 0 76156 1 6 0 0 0 77157 1 6 0 0 0 78158 1 6 0 0 0 159 79 1 0 0 0 0 160 80 1 0 0 0 0 81161 1 6 0 0 0 82162 1 6 0 0 0 83163 1 6 0 0 0 84164 1 1 0 0 0 85165 1 6 0 0 0 86166 1 6 0 0 0 M END > CHEM040486 > chemdb > [H]\C(CCCCCCCCCCCCC)=C(/[H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]5(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O5)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]4([H])O)[C@@]3([H])CC(C)=O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(O)CCCCCCCCCCCCCCCCCCCCCC > InChI=1S/C90H159N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-65(108)93-55(56(103)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2)50-121-84-73(114)72(113)77(63(48-98)124-84)127-86-75(116)82(132-90(88(119)120)43-58(105)67(92-53(5)102)80(130-90)69(110)60(107)45-95)78(64(49-99)125-86)128-83-54(41-51(3)100)76(70(111)61(46-96)122-83)126-85-74(115)81(71(112)62(47-97)123-85)131-89(87(117)118)42-57(104)66(91-52(4)101)79(129-89)68(109)59(106)44-94/h37,39,54-64,66-86,94-99,103-107,109-116H,6-36,38,40-50H2,1-5H3,(H,91,101)(H,92,102)(H,93,108)(H,117,118)(H,119,120)/b39-37-/t54-,55+,56-,57+,58+,59-,60-,61-,62-,63-,64-,66-,67-,68-,69-,70+,71+,72-,73-,74-,75-,76-,77-,78+,79?,80?,81+,82-,83+,84-,85+,86+,89+,90+/m1/s1 > MNTFXAGZXPYGRC-XENYIEROSA-N > C90H159N3O39 > 1907.244 > 1906.055072312 > 42 > 291 > 208.9325283124129 > 0 > 24 > 0 > 0 > (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxytricosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 2.37 > 4.4538353549648395 > -4.36 > 1 > 6 > -2 > 3.2404335169726064 > 2.7542089180881404 > 2.26172427015178 > 684.5700000000005 > 462.6735999999995 > 65 > 0 > 8.23e-02 g/l > (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxytricosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GD1b (d18:0/12:0) $$$$