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0 0 6.2406 -6.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 -6.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6602 -6.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7496 -9.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0335 -7.2672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7569 -6.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9986 -4.8973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9350 -6.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6578 -6.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5034 -8.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6297 -7.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9197 -7.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1530 -10.2997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6390 -10.7425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8478 -9.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0553 -10.3486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2887 -12.9224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7746 -13.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9009 -12.2994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4885 -10.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 6 0 0 0 28 27 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 6 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 6 0 0 0 35 34 1 6 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 6 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 6 0 0 0 40 42 1 0 0 0 0 42 43 1 6 0 0 0 44 43 1 6 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 6 0 0 0 47 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 6 0 0 0 49 51 1 0 0 0 0 51 52 1 6 0 0 0 51 53 1 0 0 0 0 44 53 1 0 0 0 0 53 54 1 1 0 0 0 42 55 1 0 0 0 0 35 55 1 0 0 0 0 55 56 1 1 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 33 60 1 0 0 0 0 60 61 1 6 0 0 0 62 61 1 1 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 1 0 0 0 64 66 1 0 0 0 0 66 67 1 6 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 2 0 0 0 0 66 71 1 0 0 0 0 71 72 1 0 0 0 0 62 72 1 0 0 0 0 71 73 1 0 0 0 0 73 74 1 1 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 75 78 1 6 0 0 0 79 78 1 6 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 6 0 0 0 81 83 1 0 0 0 0 83 84 1 1 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 2 0 0 0 0 83 88 1 0 0 0 0 88 89 1 0 0 0 0 79 89 1 0 0 0 0 88 90 1 0 0 0 0 90 91 1 1 0 0 0 90 92 1 0 0 0 0 92 93 1 6 0 0 0 92 94 1 0 0 0 0 94 95 1 0 0 0 0 79 96 1 1 0 0 0 96 97 1 0 0 0 0 96 98 2 0 0 0 0 62 99 1 6 0 0 0 99100 1 0 0 0 0 99101 2 0 0 0 0 60102 1 0 0 0 0 28102 1 0 0 0 0 102103 1 1 0 0 0 26104 1 0 0 0 0 104105 1 1 0 0 0 104106 1 0 0 0 0 21106 1 0 0 0 0 106107 1 6 0 0 0 18108 1 6 0 0 0 108109 1 0 0 0 0 109110 2 0 0 0 0 109111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 16124 1 6 0 0 0 18125 1 1 0 0 0 21126 1 6 0 0 0 23127 1 6 0 0 0 26128 1 1 0 0 0 28129 1 1 0 0 0 30130 1 1 0 0 0 33131 1 1 0 0 0 35132 1 1 0 0 0 37133 1 1 0 0 0 40134 1 1 0 0 0 42135 1 1 0 0 0 44136 1 1 0 0 0 46137 1 1 0 0 0 49138 1 1 0 0 0 51139 1 1 0 0 0 53140 1 6 0 0 0 55141 1 6 0 0 0 60142 1 1 0 0 0 64143 1 6 0 0 0 66144 1 1 0 0 0 73145 1 6 0 0 0 75146 1 1 0 0 0 81147 1 1 0 0 0 83148 1 6 0 0 0 90149 1 6 0 0 0 92150 1 1 0 0 0 102151 1 6 0 0 0 104152 1 6 0 0 0 106153 1 1 0 0 0 M END > FDB028492 > foodb > [H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O > 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)/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-TWUNLKBVSA-N > C81H141N3O39 > 1780.9829 > 1779.914221785 > 39 > 264 > 187.46048862174052 > 0 > 24 > 0 > 0 > (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tetradecanamidooctadec-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}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0.75 > -1.1828503083333368 > -3.14 > 1 > 6 > -2 > 3.1250382090686446 > 2.4576634471943666 > -3.685478687168658 > 674.1000000000003 > 419.69949999999994 > 56 > 0 > 1.30e+00 g/l > (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tetradecanamidooctadec-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}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > FDB028492 > Ganglioside GD1b (d18:1/14:0) $$$$