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40 1 0 0 0 0 43 41 1 0 0 0 0 44 42 1 0 0 0 0 57 3 1 0 0 0 0 57 45 1 0 0 0 0 58 4 1 4 0 0 0 59 5 1 4 0 0 0 60 6 1 4 0 0 0 61 45 1 6 0 0 0 62 56 1 0 0 0 0 63 43 1 0 0 0 0 63 62 1 0 0 0 0 64 46 1 0 0 0 0 65 47 1 0 0 0 0 66 48 1 0 0 0 0 67 49 1 0 0 0 0 68 50 1 0 0 0 0 69 51 1 1 0 0 0 70 52 1 1 0 0 0 71 53 1 0 0 0 0 72 54 1 6 0 0 0 73 55 1 1 0 0 0 74 44 1 0 0 0 0 75 64 1 0 0 0 0 76 65 1 0 0 0 0 77 66 1 0 0 0 0 78 67 1 0 0 0 0 79 68 1 0 0 0 0 80 69 1 0 0 0 0 81 70 1 0 0 0 0 82 71 1 0 0 0 0 84 83 1 0 0 0 0 87 61 1 0 0 0 0 87 80 1 0 0 0 0 88 72 1 0 0 0 0 88 83 1 0 0 0 0 89 73 1 0 0 0 0 90 75 1 0 0 0 0 90 78 1 0 0 0 0 91 76 1 0 0 0 0 91 79 1 0 0 0 0 92 77 1 0 0 0 0 92 82 1 0 0 0 0 93 81 1 0 0 0 0 93 85 1 0 0 0 0 94 86 1 0 0 0 0 94 89 1 0 0 0 0 95 61 1 0 0 0 0 96 84 1 0 0 0 0 97 85 1 0 0 0 0 98 86 1 0 0 0 0 102 46 1 0 0 0 0 102 99 1 6 0 0 0 103 47 1 0 0 0 0 103100 1 1 0 0 0 104 48 1 0 0 0 0 104101 1 6 0 0 0 105 58 2 0 0 0 0 75105 1 1 0 0 0 106 59 2 0 0 0 0 76106 1 6 0 0 0 107 60 2 0 0 0 0 77107 1 1 0 0 0 62108 1 6 0 0 0 108 74 2 0 0 0 0 109 49 1 0 0 0 0 110 50 1 0 0 0 0 111 51 1 0 0 0 0 112 52 1 0 0 0 0 113 53 1 0 0 0 0 114 54 1 0 0 0 0 115 55 1 0 0 0 0 116 57 2 0 0 0 0 117 58 1 0 0 0 0 118 59 1 0 0 0 0 119 60 1 0 0 0 0 63120 1 1 0 0 0 64121 1 1 0 0 0 65122 1 6 0 0 0 66123 1 1 0 0 0 67124 1 6 0 0 0 68125 1 6 0 0 0 74126 1 4 0 0 0 78127 1 1 0 0 0 79128 1 1 0 0 0 80129 1 1 0 0 0 81130 1 6 0 0 0 82131 1 6 0 0 0 83132 1 6 0 0 0 84133 1 1 0 0 0 85134 1 6 0 0 0 86135 1 1 0 0 0 136 99 2 0 0 0 0 137 99 1 0 0 0 0 138100 2 0 0 0 0 139100 1 0 0 0 0 140101 2 0 0 0 0 141101 1 0 0 0 0 142 56 1 0 0 0 0 96142 1 6 0 0 0 143 69 1 0 0 0 0 143 95 1 0 0 0 0 144 70 1 0 0 0 0 144 97 1 0 0 0 0 145 72 1 0 0 0 0 145 96 1 0 0 0 0 146 73 1 0 0 0 0 146 98 1 0 0 0 0 87147 1 6 0 0 0 97147 1 1 0 0 0 88148 1 6 0 0 0 98148 1 1 0 0 0 89149 1 1 0 0 0 95149 1 1 0 0 0 71150 1 1 0 0 0 102150 1 1 0 0 0 151 90 1 0 0 0 0 151102 1 0 0 0 0 152 91 1 0 0 0 0 152103 1 0 0 0 0 153 92 1 0 0 0 0 153104 1 0 0 0 0 93154 1 1 0 0 0 103154 1 6 0 0 0 94155 1 1 0 0 0 104155 1 1 0 0 0 156 21 1 0 0 0 0 157 22 1 0 0 0 0 61158 1 1 0 0 0 62159 1 6 0 0 0 63160 1 6 0 0 0 64161 1 6 0 0 0 65162 1 1 0 0 0 66163 1 6 0 0 0 67164 1 6 0 0 0 68165 1 6 0 0 0 69166 1 6 0 0 0 70167 1 6 0 0 0 71168 1 1 0 0 0 72169 1 1 0 0 0 73170 1 6 0 0 0 75171 1 1 0 0 0 76172 1 6 0 0 0 77173 1 1 0 0 0 78174 1 1 0 0 0 79175 1 6 0 0 0 80176 1 6 0 0 0 81177 1 6 0 0 0 82178 1 1 0 0 0 83179 1 1 0 0 0 84180 1 6 0 0 0 85181 1 1 0 0 0 86182 1 1 0 0 0 87183 1 6 0 0 0 88184 1 6 0 0 0 89185 1 6 0 0 0 186 90 1 0 0 0 0 187 91 1 0 0 0 0 188 92 1 0 0 0 0 93189 1 6 0 0 0 94190 1 6 0 0 0 95191 1 6 0 0 0 96192 1 1 0 0 0 97193 1 6 0 0 0 98194 1 6 0 0 0 M END > CHEM040605 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCCCC(O)=N[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])(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)[C@]([H])(O)CCCCCCCCCCCCCCC > InChI=1S/C104H182N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(126)108-62(63(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)56-142-96-84(133)83(132)88(72(54-114)145-96)148-98-86(135)94(155-104(101(140)141)48-66(123)77(107-60(6)119)92(153-104)82(131)71(53-113)150-102(99(136)137)46-64(121)75(105-58(4)117)90(151-102)78(127)67(124)49-109)89(73(55-115)146-98)149-95-61(45-57(3)116)87(80(129)69(51-111)143-95)147-97-85(134)93(81(130)70(52-112)144-97)154-103(100(138)139)47-65(122)76(106-59(5)118)91(152-103)79(128)68(125)50-110/h21-22,61-73,75-98,109-115,120-125,127-135H,7-20,23-56H2,1-6H3,(H,105,117)(H,106,118)(H,107,119)(H,108,126)(H,136,137)(H,138,139)(H,140,141)/b22-21+/t61-,62+,63-,64+,65+,66+,67-,68-,69-,70-,71-,72-,73-,75-,76-,77-,78-,79-,80+,81+,82-,83-,84-,85-,86-,87-,88-,89+,90?,91?,92?,93+,94-,95+,96-,97+,98+,102-,103+,104+/m1/s1 > PAFLFFXYQZIXGP-NONDBCSBSA-N > C104H182N4O47 > 2240.581 > 2239.197439016 > 51 > 337 > 241.72633424749975 > 0 > 29 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R)-2-carboxy-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-{[(17E)-1-hydroxyhexacos-17-en-1-ylidene]amino}octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(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 > 1.95 > 3.8491862813794784 > -4.21 > 1 > 7 > -3 > 2.596211370099211 > 2.1576536926001935 > 2.959138469766291 > 833.6100000000007 > 537.4235999999994 > 75 > 0 > 1.37e-01 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R)-2-carboxy-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-{[(17E)-1-hydroxyhexacos-17-en-1-ylidene]amino}octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(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 GT1b (d18:1/14:0) $$$$