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59 1 0 0 0 0 69 60 1 0 0 0 0 70 61 1 0 0 0 0 71 62 1 0 0 0 0 72 63 1 0 0 0 0 73 64 1 0 0 0 0 74 71 1 0 0 0 0 76 74 1 0 0 0 0 77 75 1 0 0 0 0 79 56 1 0 0 0 0 79 72 1 0 0 0 0 80 65 1 0 0 0 0 80 75 1 0 0 0 0 81 66 1 0 0 0 0 82 68 1 0 0 0 0 82 70 1 0 0 0 0 83 69 1 0 0 0 0 83 73 1 0 0 0 0 84 78 1 0 0 0 0 84 81 1 0 0 0 0 85 56 1 0 0 0 0 86 77 1 0 0 0 0 87 76 1 0 0 0 0 88 78 1 0 0 0 0 91 44 1 0 0 0 0 91 89 1 6 0 0 0 92 45 1 0 0 0 0 92 90 1 6 0 0 0 93 54 2 0 0 0 0 68 93 1 1 0 0 0 94 55 2 0 0 0 0 69 94 1 1 0 0 0 57 95 1 6 0 0 0 95 67 2 0 0 0 0 96 46 1 0 0 0 0 97 47 1 0 0 0 0 98 48 1 0 0 0 0 99 49 1 0 0 0 0 100 50 1 0 0 0 0 101 51 1 0 0 0 0 102 53 2 0 0 0 0 103 54 1 0 0 0 0 104 55 1 0 0 0 0 58105 1 1 0 0 0 59106 1 1 0 0 0 60107 1 1 0 0 0 61108 1 1 0 0 0 67109 1 4 0 0 0 70110 1 6 0 0 0 71111 1 1 0 0 0 72112 1 1 0 0 0 73113 1 6 0 0 0 74114 1 6 0 0 0 75115 1 6 0 0 0 76116 1 6 0 0 0 77117 1 1 0 0 0 78118 1 1 0 0 0 119 89 2 0 0 0 0 120 89 1 0 0 0 0 121 90 2 0 0 0 0 122 90 1 0 0 0 0 123 52 1 0 0 0 0 86123 1 6 0 0 0 124 63 1 0 0 0 0 124 85 1 0 0 0 0 125 62 1 0 0 0 0 125 87 1 0 0 0 0 126 65 1 0 0 0 0 126 86 1 0 0 0 0 127 66 1 0 0 0 0 127 88 1 0 0 0 0 79128 1 6 0 0 0 87128 1 1 0 0 0 80129 1 6 0 0 0 88129 1 1 0 0 0 81130 1 1 0 0 0 85130 1 1 0 0 0 64131 1 1 0 0 0 91131 1 1 0 0 0 132 82 1 0 0 0 0 132 91 1 0 0 0 0 133 83 1 0 0 0 0 133 92 1 0 0 0 0 84134 1 1 0 0 0 92134 1 1 0 0 0 56135 1 1 0 0 0 57136 1 6 0 0 0 58137 1 6 0 0 0 59138 1 6 0 0 0 60139 1 6 0 0 0 61140 1 1 0 0 0 62141 1 6 0 0 0 63142 1 6 0 0 0 64143 1 1 0 0 0 65144 1 1 0 0 0 66145 1 6 0 0 0 68146 1 1 0 0 0 69147 1 1 0 0 0 70148 1 1 0 0 0 71149 1 6 0 0 0 72150 1 6 0 0 0 73151 1 1 0 0 0 74152 1 6 0 0 0 75153 1 1 0 0 0 76154 1 1 0 0 0 77155 1 6 0 0 0 78156 1 1 0 0 0 79157 1 6 0 0 0 80158 1 6 0 0 0 81159 1 6 0 0 0 160 82 1 0 0 0 0 161 83 1 0 0 0 0 84162 1 6 0 0 0 85163 1 6 0 0 0 86164 1 1 0 0 0 87165 1 6 0 0 0 88166 1 6 0 0 0 M END > CHEM040497 > chemdb > [H][C@@](O)(CO)[C@@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@]([H])(CO)[C@@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(N=C(O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC)[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/C92H165N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-67(109)95-57(58(105)41-39-37-35-33-31-29-19-17-15-13-11-9-7-2)52-123-86-77(117)75(115)80(65(50-100)126-86)129-88-78(118)84(81(66(51-101)127-88)130-85-56(43-53(3)102)79(72(112)63(48-98)124-85)128-87-76(116)74(114)71(111)62(47-97)125-87)134-92(90(121)122)45-60(107)69(94-55(5)104)83(133-92)73(113)64(49-99)131-91(89(119)120)44-59(106)68(93-54(4)103)82(132-91)70(110)61(108)46-96/h56-66,68-88,96-101,105-108,110-118H,6-52H2,1-5H3,(H,93,103)(H,94,104)(H,95,109)(H,119,120)(H,121,122)/t56-,57+,58-,59+,60+,61-,62-,63-,64-,65-,66-,68-,69-,70-,71+,72+,73-,74+,75-,76-,77-,78-,79-,80-,81+,82?,83?,84-,85+,86-,87+,88+,91-,92+/m1/s1 > KITHRJKYUGAVPE-UHFFFAOYSA-N > C92H165N3O39 > 1937.314 > 1936.102022505 > 42 > 299 > 214.37722362396244 > 0 > 24 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxypentacosylidene)amino]octadecyl]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}-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 > 2.51 > 5.405623534265077 > -4.46 > 1 > 6 > -2 > 3.249099938041589 > 2.2559214034286774 > 2.7525158057434282 > 684.5700000000005 > 470.9129999999995 > 68 > 0 > 6.71e-02 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxypentacosylidene)amino]octadecyl]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}-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 GD1b (d18:0/25:0) $$$$