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0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 14.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6315 17.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6598 16.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 15.2625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6888 18.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8151 16.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9743 17.9662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0026 16.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5369 18.3960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4117 18.3960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 13.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 14.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1941 17.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 10.7250 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 11.0972 15.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5046 17.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4440 17.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1901 16.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 19.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2242 18.5392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 17.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1295 17.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1618 18.1094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4723 17.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 16.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0349 16.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 16.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0765 16.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 16.0377 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 19 1 0 0 0 0 22 20 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 2 0 0 0 0 33 31 1 0 0 0 0 42 3 1 4 0 0 0 43 4 1 4 0 0 0 44 5 1 4 0 0 0 45 41 1 0 0 0 0 46 32 1 0 0 0 0 46 45 1 0 0 0 0 47 34 1 0 0 0 0 48 35 1 0 0 0 0 49 36 1 0 0 0 0 50 37 1 1 0 0 0 51 38 1 0 0 0 0 52 39 1 6 0 0 0 53 40 1 1 0 0 0 54 33 1 0 0 0 0 55 47 1 0 0 0 0 56 48 1 0 0 0 0 58 49 1 0 0 0 0 59 50 1 0 0 0 0 60 51 1 0 0 0 0 61 57 1 0 0 0 0 61 59 1 0 0 0 0 63 62 1 0 0 0 0 65 52 1 0 0 0 0 65 62 1 0 0 0 0 66 53 1 0 0 0 0 67 55 1 0 0 0 0 67 58 1 0 0 0 0 68 56 1 0 0 0 0 68 60 1 0 0 0 0 69 64 1 0 0 0 0 69 66 1 0 0 0 0 70 57 1 0 0 0 0 71 63 1 0 0 0 0 72 64 1 0 0 0 0 75 34 1 0 0 0 0 75 73 1 6 0 0 0 76 35 1 0 0 0 0 76 74 1 6 0 0 0 77 42 2 0 0 0 0 55 77 1 1 0 0 0 78 43 2 0 0 0 0 56 78 1 1 0 0 0 79 44 2 0 0 0 0 57 79 1 6 0 0 0 45 80 1 6 0 0 0 80 54 2 0 0 0 0 81 36 1 0 0 0 0 82 37 1 0 0 0 0 83 38 1 0 0 0 0 84 39 1 0 0 0 0 85 40 1 0 0 0 0 86 42 1 0 0 0 0 87 43 1 0 0 0 0 88 44 1 0 0 0 0 46 89 1 6 0 0 0 47 90 1 1 0 0 0 48 91 1 1 0 0 0 49 92 1 1 0 0 0 54 93 1 4 0 0 0 58 94 1 6 0 0 0 59 95 1 1 0 0 0 60 96 1 6 0 0 0 61 97 1 6 0 0 0 62 98 1 6 0 0 0 63 99 1 1 0 0 0 64100 1 1 0 0 0 101 73 2 0 0 0 0 102 73 1 0 0 0 0 103 74 2 0 0 0 0 104 74 1 0 0 0 0 105 41 1 0 0 0 0 71105 1 6 0 0 0 106 50 1 0 0 0 0 106 70 1 0 0 0 0 107 52 1 0 0 0 0 107 71 1 0 0 0 0 108 53 1 0 0 0 0 108 72 1 0 0 0 0 65109 1 6 0 0 0 72109 1 1 0 0 0 66110 1 1 0 0 0 70110 1 1 0 0 0 51111 1 1 0 0 0 75111 1 1 0 0 0 112 67 1 0 0 0 0 112 75 1 0 0 0 0 113 68 1 0 0 0 0 113 76 1 0 0 0 0 69114 1 1 0 0 0 76114 1 1 0 0 0 115 30 1 0 0 0 0 116 32 1 0 0 0 0 45117 1 6 0 0 0 46118 1 1 0 0 0 47119 1 6 0 0 0 48120 1 6 0 0 0 49121 1 1 0 0 0 50122 1 6 0 0 0 51123 1 1 0 0 0 52124 1 1 0 0 0 53125 1 6 0 0 0 55126 1 1 0 0 0 56127 1 1 0 0 0 57128 1 1 0 0 0 58129 1 1 0 0 0 59130 1 6 0 0 0 60131 1 1 0 0 0 61132 1 6 0 0 0 62133 1 1 0 0 0 63134 1 6 0 0 0 64135 1 1 0 0 0 65136 1 6 0 0 0 66137 1 6 0 0 0 138 67 1 0 0 0 0 139 68 1 0 0 0 0 69140 1 6 0 0 0 70141 1 6 0 0 0 71142 1 1 0 0 0 72143 1 6 0 0 0 M END > CHEM035786 > 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)CCCCCCCCCCCCCCC > InChI=1S/C76H134N4O34/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(89)45(80-54(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-105-71-63(99)62(98)65(52(39-84)107-71)109-72-64(100)69(66(53(40-85)108-72)110-70-57(79-44(5)88)61(97)59(95)50(37-82)106-70)114-76(74(103)104)35-48(91)56(78-43(4)87)68(113-76)60(96)51(38-83)111-75(73(101)102)34-47(90)55(77-42(3)86)67(112-75)58(94)49(92)36-81/h30,32,45-53,55-72,81-85,89-92,94-100H,6-29,31,33-41H2,1-5H3,(H,77,86)(H,78,87)(H,79,88)(H,80,93)(H,101,102)(H,103,104)/b32-30-/t45-,46+,47-,48-,49+,50+,51+,52+,53+,55+,56+,57+,58+,59-,60+,61+,62+,63+,64+,65+,66-,67?,68?,69+,70-,71+,72-,75+,76-/m0/s1 > PVPNRXLHVQWWDR-GCUVURNUSA-N > C76H134N4O34 > 1647.902 > 1646.887947411 > 38 > 248 > 176.79297426481747 > 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-hydroxyhexadecylidene)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 > 1.88 > 2.8804742484905055 > -4.33 > 1 > 5 > -2 > 3.1922810254659035 > 2.685618605458814 > 2.188780509429526 > 620.9400000000003 > 396.74629999999956 > 54 > 0 > 7.67e-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-hydroxyhexadecylidene)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 (d18:1/16:0) $$$$