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0 0 0 42 32 1 0 0 0 0 43 4 1 4 0 0 0 44 5 1 4 0 0 0 45 32 1 6 0 0 0 46 41 1 0 0 0 0 47 30 1 0 0 0 0 47 46 1 0 0 0 0 48 33 1 0 0 0 0 49 34 1 0 0 0 0 50 35 1 0 0 0 0 51 36 1 1 0 0 0 52 37 1 1 0 0 0 53 38 1 0 0 0 0 54 39 1 6 0 0 0 55 40 1 1 0 0 0 56 31 1 0 0 0 0 57 48 1 0 0 0 0 58 49 1 0 0 0 0 59 50 1 0 0 0 0 60 51 1 0 0 0 0 61 52 1 0 0 0 0 62 53 1 0 0 0 0 63 60 1 0 0 0 0 65 63 1 0 0 0 0 66 64 1 0 0 0 0 68 45 1 0 0 0 0 68 61 1 0 0 0 0 69 54 1 0 0 0 0 69 64 1 0 0 0 0 70 55 1 0 0 0 0 71 57 1 0 0 0 0 71 59 1 0 0 0 0 72 58 1 0 0 0 0 72 62 1 0 0 0 0 73 67 1 0 0 0 0 73 70 1 0 0 0 0 74 45 1 0 0 0 0 75 66 1 0 0 0 0 76 65 1 0 0 0 0 77 67 1 0 0 0 0 80 33 1 0 0 0 0 80 78 1 6 0 0 0 81 34 1 0 0 0 0 81 79 1 6 0 0 0 82 43 2 0 0 0 0 57 82 1 1 0 0 0 83 44 2 0 0 0 0 58 83 1 1 0 0 0 46 84 1 1 0 0 0 84 56 2 0 0 0 0 85 35 1 0 0 0 0 86 36 1 0 0 0 0 87 37 1 0 0 0 0 88 38 1 0 0 0 0 89 39 1 0 0 0 0 90 40 1 0 0 0 0 91 42 2 0 0 0 0 92 43 1 0 0 0 0 93 44 1 0 0 0 0 47 94 1 1 0 0 0 48 95 1 1 0 0 0 49 96 1 1 0 0 0 50 97 1 1 0 0 0 56 98 1 4 0 0 0 59 99 1 6 0 0 0 60100 1 1 0 0 0 61101 1 1 0 0 0 62102 1 6 0 0 0 63103 1 6 0 0 0 64104 1 6 0 0 0 65105 1 6 0 0 0 66106 1 1 0 0 0 67107 1 1 0 0 0 108 78 2 0 0 0 0 109 78 1 0 0 0 0 110 79 2 0 0 0 0 111 79 1 0 0 0 0 112 41 1 0 0 0 0 75112 1 6 0 0 0 113 52 1 0 0 0 0 113 74 1 0 0 0 0 114 51 1 0 0 0 0 114 76 1 0 0 0 0 115 54 1 0 0 0 0 115 75 1 0 0 0 0 116 55 1 0 0 0 0 116 77 1 0 0 0 0 68117 1 6 0 0 0 76117 1 1 0 0 0 69118 1 6 0 0 0 77118 1 1 0 0 0 70119 1 1 0 0 0 74119 1 1 0 0 0 53120 1 1 0 0 0 80120 1 1 0 0 0 121 71 1 0 0 0 0 121 80 1 0 0 0 0 122 72 1 0 0 0 0 122 81 1 0 0 0 0 73123 1 1 0 0 0 81123 1 1 0 0 0 124 28 1 0 0 0 0 125 30 1 0 0 0 0 45126 1 1 0 0 0 46127 1 1 0 0 0 47128 1 6 0 0 0 48129 1 6 0 0 0 49130 1 6 0 0 0 50131 1 1 0 0 0 51132 1 6 0 0 0 52133 1 6 0 0 0 53134 1 1 0 0 0 54135 1 1 0 0 0 55136 1 6 0 0 0 57137 1 1 0 0 0 58138 1 1 0 0 0 59139 1 1 0 0 0 60140 1 6 0 0 0 61141 1 6 0 0 0 62142 1 1 0 0 0 63143 1 6 0 0 0 64144 1 1 0 0 0 65145 1 1 0 0 0 66146 1 6 0 0 0 67147 1 1 0 0 0 68148 1 6 0 0 0 69149 1 6 0 0 0 70150 1 6 0 0 0 151 71 1 0 0 0 0 152 72 1 0 0 0 0 73153 1 6 0 0 0 74154 1 6 0 0 0 75155 1 1 0 0 0 76156 1 6 0 0 0 77157 1 6 0 0 0 M END > CHEM040501 > 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@@]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])(CO)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(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(O)CCCCCCCCCCCCC > InChI=1S/C81H141N3O39/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-47(94)46(84-56(98)31-29-27-25-23-20-17-15-13-11-9-7-2)41-112-75-66(106)64(104)69(54(39-89)115-75)118-77-67(107)73(70(55(40-90)116-77)119-74-45(32-42(3)91)68(61(101)52(37-87)113-74)117-76-65(105)63(103)60(100)51(36-86)114-76)123-81(79(110)111)34-49(96)58(83-44(5)93)72(122-81)62(102)53(38-88)120-80(78(108)109)33-48(95)57(82-43(4)92)71(121-80)59(99)50(97)35-85/h28,30,45-55,57-77,85-90,94-97,99-107H,6-27,29,31-41H2,1-5H3,(H,82,92)(H,83,93)(H,84,98)(H,108,109)(H,110,111)/b30-28-/t45-,46+,47-,48+,49+,50-,51-,52-,53-,54-,55-,57-,58-,59-,60+,61+,62-,63+,64-,65-,66-,67-,68-,69-,70+,71?,72?,73-,74+,75-,76+,77+,80-,81+/m1/s1 > GTPCODUDIVJOLG-QMYIEQHOSA-N > C81H141N3O39 > 1781.001 > 1779.914221732 > 42 > 264 > 188.73604616451064 > 0 > 24 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxytetradecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 1.23 > 0.4259961463262931 > -3.74 > 1 > 6 > -2 > 3.211066562528773 > 2.702244662007754 > 2.2049591041437053 > 684.5700000000005 > 421.2645999999995 > 56 > 0 > 3.25e-01 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxytetradecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GD1b (d18:1/14:0) $$$$