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19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5500 23.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1426 22.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8645 22.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4571 23.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 24.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5517 24.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 18.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 18.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7375 23.8347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6123 22.8572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1466 21.9387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 16.9125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1749 22.4275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 20.6250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 18.9750 0.0000 C 0 0 2 0 0 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8322 22.9162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8605 21.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3948 23.3460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2696 23.3460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 18.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 19.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 22.8572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9268 23.8347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 21.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 24.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3642 24.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4554 24.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8945 23.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6163 21.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2413 21.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 5.0013 18.5625 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 5.7158 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9251 23.9779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0820 23.4892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6769 22.5707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9874 22.5707 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 12.1460 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0197 23.0594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3302 22.0820 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 6.4288 21.1635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8928 21.6522 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 10.0026 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 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 12.8605 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4405 21.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9343 21.3554 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 13.5749 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9992 20.9877 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 19 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 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 2 0 0 0 0 41 39 1 0 0 0 0 50 3 1 4 0 0 0 51 4 1 4 0 0 0 52 5 1 4 0 0 0 53 49 1 0 0 0 0 54 40 1 0 0 0 0 54 53 1 0 0 0 0 55 42 1 0 0 0 0 56 43 1 0 0 0 0 57 44 1 0 0 0 0 58 45 1 1 0 0 0 59 46 1 0 0 0 0 60 47 1 6 0 0 0 61 48 1 1 0 0 0 62 41 1 0 0 0 0 63 55 1 0 0 0 0 64 56 1 0 0 0 0 66 57 1 0 0 0 0 67 58 1 0 0 0 0 68 59 1 0 0 0 0 69 65 1 0 0 0 0 69 67 1 0 0 0 0 71 70 1 0 0 0 0 73 60 1 0 0 0 0 73 70 1 0 0 0 0 74 61 1 0 0 0 0 75 63 1 0 0 0 0 75 66 1 0 0 0 0 76 64 1 0 0 0 0 76 68 1 0 0 0 0 77 72 1 0 0 0 0 77 74 1 0 0 0 0 78 65 1 0 0 0 0 79 71 1 0 0 0 0 80 72 1 0 0 0 0 83 42 1 0 0 0 0 83 81 1 6 0 0 0 84 43 1 0 0 0 0 84 82 1 6 0 0 0 85 50 2 0 0 0 0 63 85 1 1 0 0 0 86 51 2 0 0 0 0 64 86 1 1 0 0 0 87 52 2 0 0 0 0 65 87 1 6 0 0 0 53 88 1 6 0 0 0 88 62 2 0 0 0 0 89 44 1 0 0 0 0 90 45 1 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 50 1 0 0 0 0 95 51 1 0 0 0 0 96 52 1 0 0 0 0 54 97 1 6 0 0 0 55 98 1 1 0 0 0 56 99 1 1 0 0 0 57100 1 1 0 0 0 62101 1 4 0 0 0 66102 1 6 0 0 0 67103 1 1 0 0 0 68104 1 6 0 0 0 69105 1 6 0 0 0 70106 1 6 0 0 0 71107 1 1 0 0 0 72108 1 1 0 0 0 109 81 2 0 0 0 0 110 81 1 0 0 0 0 111 82 2 0 0 0 0 112 82 1 0 0 0 0 113 49 1 0 0 0 0 79113 1 6 0 0 0 114 58 1 0 0 0 0 114 78 1 0 0 0 0 115 60 1 0 0 0 0 115 79 1 0 0 0 0 116 61 1 0 0 0 0 116 80 1 0 0 0 0 73117 1 6 0 0 0 80117 1 1 0 0 0 74118 1 1 0 0 0 78118 1 1 0 0 0 59119 1 1 0 0 0 83119 1 1 0 0 0 120 75 1 0 0 0 0 120 83 1 0 0 0 0 121 76 1 0 0 0 0 121 84 1 0 0 0 0 77122 1 1 0 0 0 84122 1 1 0 0 0 123 38 1 0 0 0 0 124 40 1 0 0 0 0 53125 1 6 0 0 0 54126 1 1 0 0 0 55127 1 6 0 0 0 56128 1 6 0 0 0 57129 1 1 0 0 0 58130 1 6 0 0 0 59131 1 1 0 0 0 60132 1 1 0 0 0 61133 1 6 0 0 0 63134 1 1 0 0 0 64135 1 1 0 0 0 65136 1 1 0 0 0 66137 1 1 0 0 0 67138 1 6 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 6 0 0 0 146 75 1 0 0 0 0 147 76 1 0 0 0 0 77148 1 6 0 0 0 78149 1 6 0 0 0 79150 1 1 0 0 0 80151 1 6 0 0 0 M END > CHEM035793 > 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)CCCCCCCCCCCCCCCCCCCCCCC > InChI=1S/C84H150N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(101)88-53(54(97)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-113-79-71(107)70(106)73(60(47-92)115-79)117-80-72(108)77(74(61(48-93)116-80)118-78-65(87-52(5)96)69(105)67(103)58(45-90)114-78)122-84(82(111)112)43-56(99)64(86-51(4)95)76(121-84)68(104)59(46-91)119-83(81(109)110)42-55(98)63(85-50(3)94)75(120-83)66(102)57(100)44-89/h38,40,53-61,63-80,89-93,97-100,102-108H,6-37,39,41-49H2,1-5H3,(H,85,94)(H,86,95)(H,87,96)(H,88,101)(H,109,110)(H,111,112)/b40-38-/t53-,54+,55-,56-,57+,58+,59+,60+,61+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74-,75?,76?,77+,78-,79+,80-,83+,84-/m0/s1 > QQMRPVREOTZDMG-SPDCCAERSA-N > C84H150N4O34 > 1760.118 > 1759.013147926 > 38 > 272 > 193.41556212777755 > 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-hydroxytetracosylidene)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 > 3.09 > 6.437023568490509 > -4.78 > 1 > 5 > -2 > 3.1922810254659035 > 2.685618605458814 > 2.188780509429526 > 620.9400000000003 > 433.55429999999956 > 62 > 0 > 2.95e-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-hydroxytetracosylidene)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 (d18:1/24:0) $$$$