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-9.4415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1892 -4.6162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7890 -8.4304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9562 -8.0530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7610 -8.0794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6801 -9.2482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0752 -5.8513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9174 -9.5627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9662 -5.0335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4021 -8.3046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8472 -8.8708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8379 -6.1658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0144 -8.4933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5713 -5.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 -8.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 -8.8079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4308 -8.6820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6200 -4.5303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2636 -9.0595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2931 -7.4868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6201 -7.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 -10.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5112 -6.7751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6200 -9.9402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8378 -4.6856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9793 -9.1922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 -1.8882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8979 -3.2579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0069 -6.7949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1741 -6.4174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 -8.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -5.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 -6.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 -11.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -4.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 -9.4994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -1.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6019 -6.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 -10.8037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2493 -3.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 -0.7559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 -4.5815 0.0000 O 0 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0 0 -3.6099 -8.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9383 -7.2737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0263 -8.7450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -6.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -10.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -5.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -7.9901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 -8.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 -5.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0946 -9.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8286 -4.9882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 -8.1234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 -9.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 -9.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 -4.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 -9.8773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 -8.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 21 20 2 0 0 0 0 22 19 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 46 3 1 0 0 0 0 46 36 1 0 0 0 0 47 4 1 4 0 0 0 48 5 1 4 0 0 0 49 36 1 6 0 0 0 50 45 1 0 0 0 0 51 34 1 0 0 0 0 51 50 1 0 0 0 0 52 37 1 0 0 0 0 53 38 1 0 0 0 0 54 39 1 0 0 0 0 55 40 1 1 0 0 0 56 41 1 1 0 0 0 57 42 1 0 0 0 0 58 43 1 6 0 0 0 59 44 1 1 0 0 0 60 35 1 0 0 0 0 61 52 1 0 0 0 0 62 53 1 0 0 0 0 63 54 1 0 0 0 0 64 55 1 0 0 0 0 65 56 1 0 0 0 0 66 57 1 0 0 0 0 67 64 1 0 0 0 0 69 67 1 0 0 0 0 70 68 1 0 0 0 0 72 49 1 0 0 0 0 72 65 1 0 0 0 0 73 58 1 0 0 0 0 73 68 1 0 0 0 0 74 59 1 0 0 0 0 75 61 1 0 0 0 0 75 63 1 0 0 0 0 76 62 1 0 0 0 0 76 66 1 0 0 0 0 77 71 1 0 0 0 0 77 74 1 0 0 0 0 78 49 1 0 0 0 0 79 70 1 0 0 0 0 80 69 1 0 0 0 0 81 71 1 0 0 0 0 84 37 1 0 0 0 0 84 82 1 6 0 0 0 85 38 1 0 0 0 0 85 83 1 6 0 0 0 86 47 2 0 0 0 0 61 86 1 1 0 0 0 87 48 2 0 0 0 0 62 87 1 1 0 0 0 50 88 1 6 0 0 0 88 60 2 0 0 0 0 89 39 1 0 0 0 0 90 40 1 0 0 0 0 91 41 1 0 0 0 0 92 42 1 0 0 0 0 93 43 1 0 0 0 0 94 44 1 0 0 0 0 95 46 2 0 0 0 0 96 47 1 0 0 0 0 97 48 1 0 0 0 0 51 98 1 1 0 0 0 52 99 1 1 0 0 0 53100 1 1 0 0 0 54101 1 1 0 0 0 60102 1 4 0 0 0 63103 1 6 0 0 0 64104 1 1 0 0 0 65105 1 1 0 0 0 66106 1 6 0 0 0 67107 1 6 0 0 0 68108 1 6 0 0 0 69109 1 6 0 0 0 70110 1 1 0 0 0 71111 1 1 0 0 0 112 82 2 0 0 0 0 113 82 1 0 0 0 0 114 83 2 0 0 0 0 115 83 1 0 0 0 0 116 45 1 0 0 0 0 79116 1 6 0 0 0 117 56 1 0 0 0 0 117 78 1 0 0 0 0 118 55 1 0 0 0 0 118 80 1 0 0 0 0 119 58 1 0 0 0 0 119 79 1 0 0 0 0 120 59 1 0 0 0 0 120 81 1 0 0 0 0 72121 1 6 0 0 0 80121 1 1 0 0 0 73122 1 6 0 0 0 81122 1 1 0 0 0 74123 1 1 0 0 0 78123 1 1 0 0 0 57124 1 1 0 0 0 84124 1 1 0 0 0 125 75 1 0 0 0 0 125 84 1 0 0 0 0 126 76 1 0 0 0 0 126 85 1 0 0 0 0 77127 1 1 0 0 0 85127 1 1 0 0 0 128 20 1 0 0 0 0 129 21 1 0 0 0 0 49130 1 1 0 0 0 50131 1 6 0 0 0 51132 1 6 0 0 0 52133 1 6 0 0 0 53134 1 6 0 0 0 54135 1 1 0 0 0 55136 1 6 0 0 0 56137 1 6 0 0 0 57138 1 1 0 0 0 58139 1 1 0 0 0 59140 1 6 0 0 0 61141 1 1 0 0 0 62142 1 1 0 0 0 63143 1 1 0 0 0 64144 1 6 0 0 0 65145 1 6 0 0 0 66146 1 1 0 0 0 67147 1 6 0 0 0 68148 1 1 0 0 0 69149 1 1 0 0 0 70150 1 6 0 0 0 71151 1 1 0 0 0 72152 1 6 0 0 0 73153 1 6 0 0 0 74154 1 6 0 0 0 155 75 1 0 0 0 0 156 76 1 0 0 0 0 77157 1 6 0 0 0 78158 1 6 0 0 0 79159 1 1 0 0 0 80160 1 6 0 0 0 81161 1 6 0 0 0 M END > CHEM040491 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(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@@]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/C85H149N3O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(102)88-50(51(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-116-79-70(110)68(108)73(58(43-93)119-79)122-81-71(111)77(74(59(44-94)120-81)123-78-49(36-46(3)95)72(65(105)56(41-91)117-78)121-80-69(109)67(107)64(104)55(40-90)118-80)127-85(83(114)115)38-53(100)62(87-48(5)97)76(126-85)66(106)57(42-92)124-84(82(112)113)37-52(99)61(86-47(4)96)75(125-84)63(103)54(101)39-89/h20-21,49-59,61-81,89-94,98-101,103-111H,6-19,22-45H2,1-5H3,(H,86,96)(H,87,97)(H,88,102)(H,112,113)(H,114,115)/b21-20+/t49-,50+,51-,52+,53+,54-,55-,56-,57-,58-,59-,61-,62-,63-,64+,65+,66-,67+,68-,69-,70-,71-,72-,73-,74+,75?,76?,77-,78+,79-,80+,81+,84-,85+/m1/s1 > UJPVYNCJBULENX-QZQOTICOSA-N > C85H149N3O39 > 1837.109 > 1835.97682199 > 42 > 276 > 198.8691840822845 > 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)-3-hydroxy-2-{[(9E)-1-hydroxyoctadec-9-en-1-ylidene]amino}octadecyl]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 > 1.63 > 1.9243817639495986 > -4.07 > 1 > 6 > -2 > 3.251789367462187 > 2.7556958068877004 > 2.258769058152529 > 684.5700000000005 > 439.8225999999995 > 60 > 0 > 1.58e-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)-3-hydroxy-2-{[(9E)-1-hydroxyoctadec-9-en-1-ylidene]amino}octadecyl]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 (d18:0/20:0) $$$$