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0 0 0 0 0 0 0 0 0 0 0 11.2251 -6.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2251 -7.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9396 -7.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2077 -2.0293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2077 -4.5043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5386 -4.2351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5959 -5.9613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6750 -4.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3944 -4.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4273 -3.0102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5230 -4.1014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1249 -3.6192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7535 -3.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4355 -1.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8799 -0.9851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8462 -2.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9306 -5.6481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2127 -4.1949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3993 -5.5802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1541 -5.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9376 -7.9465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6412 -9.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1717 -9.9524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2968 -8.6722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4713 -10.1356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1053 -5.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0622 -3.3166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3816 -3.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 13 1 4 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 6 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 1 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 1 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 42 44 1 0 0 0 0 35 44 1 0 0 0 0 44 45 1 1 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 33 49 1 0 0 0 0 49 50 1 1 0 0 0 51 50 1 1 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 1 0 0 0 53 55 1 0 0 0 0 55 56 1 6 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 55 60 1 0 0 0 0 60 61 1 0 0 0 0 51 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 1 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 64 67 1 6 0 0 0 68 67 1 6 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 6 0 0 0 70 72 1 0 0 0 0 72 73 1 1 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 2 0 0 0 0 72 77 1 0 0 0 0 77 78 1 0 0 0 0 68 78 1 0 0 0 0 77 79 1 0 0 0 0 79 80 1 1 0 0 0 79 81 1 0 0 0 0 81 82 1 6 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 68 85 1 1 0 0 0 85 86 1 0 0 0 0 85 87 2 0 0 0 0 51 88 1 6 0 0 0 88 89 1 0 0 0 0 88 90 2 0 0 0 0 49 91 1 0 0 0 0 28 91 1 0 0 0 0 91 92 1 6 0 0 0 26 93 1 0 0 0 0 93 94 1 6 0 0 0 93 95 1 0 0 0 0 21 95 1 0 0 0 0 95 96 1 1 0 0 0 18 97 1 1 0 0 0 97 98 1 0 0 0 0 98 99 2 0 0 0 0 98100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 115114 1 4 0 0 0 115116 2 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 123124 1 0 0 0 0 16125 1 6 0 0 0 18126 1 6 0 0 0 21127 1 1 0 0 0 23128 1 1 0 0 0 26129 1 6 0 0 0 28130 1 6 0 0 0 30131 1 6 0 0 0 33132 1 6 0 0 0 35133 1 1 0 0 0 37134 1 1 0 0 0 40135 1 1 0 0 0 42136 1 1 0 0 0 44137 1 6 0 0 0 49138 1 6 0 0 0 53139 1 6 0 0 0 55140 1 1 0 0 0 62141 1 6 0 0 0 64142 1 1 0 0 0 70143 1 1 0 0 0 72144 1 6 0 0 0 79145 1 6 0 0 0 81146 1 1 0 0 0 91147 1 1 0 0 0 93148 1 1 0 0 0 95149 1 6 0 0 0 M END > FDB023520 > 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)CCCCCCCCCCCCCCCC=CCCCCCCCC)[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@@]1([H])NC(C)=O)C(O)=O)C(O)=O > InChI=1S/C86H152N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(103)90-55(56(99)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-115-81-73(109)72(108)75(62(49-94)117-81)119-82-74(110)79(76(63(50-95)118-82)120-80-67(89-54(5)98)71(107)69(105)60(47-92)116-80)124-86(84(113)114)45-58(101)66(88-53(4)97)78(123-86)70(106)61(48-93)121-85(83(111)112)44-57(100)65(87-52(3)96)77(122-85)68(104)59(102)46-91/h20-21,40,42,55-63,65-82,91-95,99-102,104-110H,6-19,22-39,41,43-51H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,103)(H,111,112)(H,113,114)/t55-,56+,57-,58-,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70+,71+,72+,73+,74+,75+,76-,77?,78?,79+,80-,81+,82-,85+,86-/m0/s1 > RHSKDGDJJLENTE-SCBVKSGCSA-N > C86H152N4O34 > 1786.1335 > 1785.028798032 > 34 > 276 > 196.8821850139119 > 0 > 22 > 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]-5-acetamido-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-(hexacos-17-enamido)-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid > 2.81 > 4.544110112999997 > -4.46 > 1 > 5 > -2 > 3.118054003223601 > 2.4492356253686416 > -3.685478687168658 > 606.9800000000002 > 441.7861 > 63 > 0 > 6.15e-02 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]-5-acetamido-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-(hexacos-17-enamido)-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid > 0 > FDB023520 > Ganglioside GD2 (d18:1/26:1(15Z)) $$$$