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0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2611 24.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3874 22.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5466 24.1537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5749 22.6875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1093 24.5835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9840 24.5835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 19.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 20.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7665 24.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6413 25.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 23.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0146 25.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0787 25.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1699 25.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6090 24.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3308 22.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 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O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 21.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 17.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6396 25.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7965 24.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3914 23.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7019 23.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 22.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7342 24.2969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0446 23.3195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1433 22.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6072 22.8897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 21.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 21.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 21.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 21.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1550 22.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6488 22.5929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 22.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7137 22.2252 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 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 19 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 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 42 40 2 0 0 0 0 43 41 1 0 0 0 0 52 3 1 4 0 0 0 53 4 1 4 0 0 0 54 5 1 4 0 0 0 55 51 1 0 0 0 0 56 42 1 0 0 0 0 56 55 1 0 0 0 0 57 44 1 0 0 0 0 58 45 1 0 0 0 0 59 46 1 0 0 0 0 60 47 1 1 0 0 0 61 48 1 0 0 0 0 62 49 1 6 0 0 0 63 50 1 1 0 0 0 64 43 1 0 0 0 0 65 57 1 0 0 0 0 66 58 1 0 0 0 0 68 59 1 0 0 0 0 69 60 1 0 0 0 0 70 61 1 0 0 0 0 71 67 1 0 0 0 0 71 69 1 0 0 0 0 73 72 1 0 0 0 0 75 62 1 0 0 0 0 75 72 1 0 0 0 0 76 63 1 0 0 0 0 77 65 1 0 0 0 0 77 68 1 0 0 0 0 78 66 1 0 0 0 0 78 70 1 0 0 0 0 79 74 1 0 0 0 0 79 76 1 0 0 0 0 80 67 1 0 0 0 0 81 73 1 0 0 0 0 82 74 1 0 0 0 0 85 44 1 0 0 0 0 85 83 1 6 0 0 0 86 45 1 0 0 0 0 86 84 1 6 0 0 0 87 52 2 0 0 0 0 65 87 1 1 0 0 0 88 53 2 0 0 0 0 66 88 1 1 0 0 0 89 54 2 0 0 0 0 67 89 1 6 0 0 0 55 90 1 6 0 0 0 90 64 2 0 0 0 0 91 46 1 0 0 0 0 92 47 1 0 0 0 0 93 48 1 0 0 0 0 94 49 1 0 0 0 0 95 50 1 0 0 0 0 96 52 1 0 0 0 0 97 53 1 0 0 0 0 98 54 1 0 0 0 0 56 99 1 6 0 0 0 57100 1 1 0 0 0 58101 1 1 0 0 0 59102 1 1 0 0 0 64103 1 4 0 0 0 68104 1 6 0 0 0 69105 1 1 0 0 0 70106 1 6 0 0 0 71107 1 6 0 0 0 72108 1 6 0 0 0 73109 1 1 0 0 0 74110 1 1 0 0 0 111 83 2 0 0 0 0 112 83 1 0 0 0 0 113 84 2 0 0 0 0 114 84 1 0 0 0 0 115 51 1 0 0 0 0 81115 1 6 0 0 0 116 60 1 0 0 0 0 116 80 1 0 0 0 0 117 62 1 0 0 0 0 117 81 1 0 0 0 0 118 63 1 0 0 0 0 118 82 1 0 0 0 0 75119 1 6 0 0 0 82119 1 1 0 0 0 76120 1 1 0 0 0 80120 1 1 0 0 0 61121 1 1 0 0 0 85121 1 1 0 0 0 122 77 1 0 0 0 0 122 85 1 0 0 0 0 123 78 1 0 0 0 0 123 86 1 0 0 0 0 79124 1 1 0 0 0 86124 1 1 0 0 0 125 40 1 0 0 0 0 126 42 1 0 0 0 0 55127 1 6 0 0 0 56128 1 1 0 0 0 57129 1 6 0 0 0 58130 1 6 0 0 0 59131 1 1 0 0 0 60132 1 6 0 0 0 61133 1 1 0 0 0 62134 1 1 0 0 0 63135 1 6 0 0 0 65136 1 1 0 0 0 66137 1 1 0 0 0 67138 1 1 0 0 0 68139 1 1 0 0 0 69140 1 6 0 0 0 70141 1 1 0 0 0 71142 1 6 0 0 0 72143 1 1 0 0 0 73144 1 6 0 0 0 74145 1 1 0 0 0 75146 1 6 0 0 0 76147 1 6 0 0 0 148 77 1 0 0 0 0 149 78 1 0 0 0 0 79150 1 6 0 0 0 80151 1 6 0 0 0 81152 1 1 0 0 0 82153 1 6 0 0 0 M END > CHEM035792 > chemdb > [H]C(CCCCCCCCCCCCC)=C([H])[C@@]([H])(O)[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@@]3([H])N=C(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)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC > InChI=1S/C86H154N4O34/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/h40,42,55-63,65-82,91-95,99-102,104-110H,6-39,41,43-51H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,103)(H,111,112)(H,113,114)/b42-40-/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 > RAJYONVJQNVGEK-QTSAUXHYSA-N > C86H154N4O34 > 1788.172 > 1787.044448055 > 38 > 278 > 198.10828925917158 > 0 > 22 > 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)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxyhexacosylidene)amino]octadec-4-en-1-yl]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 > 3.37 > 7.326160898490511 > -4.84 > 1 > 5 > -2 > 3.1922810254659035 > 2.685618605458814 > 2.188780509429526 > 620.9400000000003 > 442.75629999999956 > 64 > 0 > 2.58e-02 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)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxyhexacosylidene)amino]octadec-4-en-1-yl]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 GD2 (d18:1/26:0) $$$$