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0 0 0 0 0 0 0 0 -1.3309 -10.9942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 -5.4243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4844 -8.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 -6.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 -9.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 -9.2945 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 2 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 6 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 0 130 32 1 0 0 0 0 131 34 1 0 0 0 0 49132 1 1 0 0 0 50133 1 6 0 0 0 51134 1 1 0 0 0 52135 1 6 0 0 0 53136 1 6 0 0 0 54137 1 1 0 0 0 55138 1 6 0 0 0 56139 1 6 0 0 0 57140 1 1 0 0 0 58141 1 1 0 0 0 59142 1 6 0 0 0 61143 1 1 0 0 0 62144 1 1 0 0 0 63145 1 1 0 0 0 64146 1 6 0 0 0 65147 1 6 0 0 0 66148 1 1 0 0 0 67149 1 6 0 0 0 68150 1 1 0 0 0 69151 1 1 0 0 0 70152 1 6 0 0 0 71153 1 1 0 0 0 72154 1 6 0 0 0 73155 1 6 0 0 0 74156 1 6 0 0 0 157 75 1 0 0 0 0 158 76 1 0 0 0 0 77159 1 6 0 0 0 78160 1 6 0 0 0 79161 1 1 0 0 0 80162 1 6 0 0 0 81163 1 6 0 0 0 M END > CHEM040505 > 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)C([H])=C([H])CCCCCCCCCCCCC > InChI=1S/C85H147N3O39/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/h20-21,32,34,49-59,61-81,89-94,98-101,103-111H,6-19,22-31,33,35-45H2,1-5H3,(H,86,96)(H,87,97)(H,88,102)(H,112,113)(H,114,115)/b21-20+,34-32+/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 > FCLHCBFNPCXCMQ-MNIQWHATSA-N > C85H147N3O39 > 1835.093 > 1833.961171925 > 42 > 274 > 196.32276024195352 > 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,4E)-3-hydroxy-2-{[(9E)-1-hydroxyoctadec-9-en-1-ylidene]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 > 1.72 > 1.835375034887511 > -4.09 > 1 > 6 > -2 > 3.213210671247188 > 2.7053493310710897 > 2.208466195168247 > 684.5700000000005 > 440.7851999999995 > 59 > 0 > 1.51e-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,4E)-3-hydroxy-2-{[(9E)-1-hydroxyoctadec-9-en-1-ylidene]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 (d18:1/18:1(9Z)) $$$$