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50 1 0 0 0 0 66 51 1 6 0 0 0 67 52 1 1 0 0 0 68 43 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 65 1 0 0 0 0 75 72 1 0 0 0 0 77 75 1 0 0 0 0 78 76 1 0 0 0 0 80 57 1 0 0 0 0 80 73 1 0 0 0 0 81 66 1 0 0 0 0 81 76 1 0 0 0 0 82 67 1 0 0 0 0 83 69 1 0 0 0 0 83 71 1 0 0 0 0 84 70 1 0 0 0 0 84 74 1 0 0 0 0 85 79 1 0 0 0 0 85 82 1 0 0 0 0 86 57 1 0 0 0 0 87 78 1 0 0 0 0 88 77 1 0 0 0 0 89 79 1 0 0 0 0 92 45 1 0 0 0 0 92 90 1 6 0 0 0 93 46 1 0 0 0 0 93 91 1 6 0 0 0 94 55 2 0 0 0 0 69 94 1 1 0 0 0 95 56 2 0 0 0 0 70 95 1 1 0 0 0 58 96 1 6 0 0 0 96 68 2 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 52 1 0 0 0 0 103 54 2 0 0 0 0 104 55 1 0 0 0 0 105 56 1 0 0 0 0 59106 1 1 0 0 0 60107 1 1 0 0 0 61108 1 1 0 0 0 62109 1 1 0 0 0 68110 1 4 0 0 0 71111 1 6 0 0 0 72112 1 1 0 0 0 73113 1 1 0 0 0 74114 1 6 0 0 0 75115 1 6 0 0 0 76116 1 6 0 0 0 77117 1 6 0 0 0 78118 1 1 0 0 0 79119 1 1 0 0 0 120 90 2 0 0 0 0 121 90 1 0 0 0 0 122 91 2 0 0 0 0 123 91 1 0 0 0 0 124 53 1 0 0 0 0 87124 1 6 0 0 0 125 64 1 0 0 0 0 125 86 1 0 0 0 0 126 63 1 0 0 0 0 126 88 1 0 0 0 0 127 66 1 0 0 0 0 127 87 1 0 0 0 0 128 67 1 0 0 0 0 128 89 1 0 0 0 0 80129 1 6 0 0 0 88129 1 1 0 0 0 81130 1 6 0 0 0 89130 1 1 0 0 0 82131 1 1 0 0 0 86131 1 1 0 0 0 65132 1 1 0 0 0 92132 1 1 0 0 0 133 83 1 0 0 0 0 133 92 1 0 0 0 0 134 84 1 0 0 0 0 134 93 1 0 0 0 0 85135 1 1 0 0 0 93135 1 1 0 0 0 57136 1 1 0 0 0 58137 1 6 0 0 0 59138 1 6 0 0 0 60139 1 6 0 0 0 61140 1 6 0 0 0 62141 1 1 0 0 0 63142 1 6 0 0 0 64143 1 6 0 0 0 65144 1 1 0 0 0 66145 1 1 0 0 0 67146 1 6 0 0 0 69147 1 1 0 0 0 70148 1 1 0 0 0 71149 1 1 0 0 0 72150 1 6 0 0 0 73151 1 6 0 0 0 74152 1 1 0 0 0 75153 1 6 0 0 0 76154 1 1 0 0 0 77155 1 1 0 0 0 78156 1 6 0 0 0 79157 1 1 0 0 0 80158 1 6 0 0 0 81159 1 6 0 0 0 82160 1 6 0 0 0 161 83 1 0 0 0 0 162 84 1 0 0 0 0 85163 1 6 0 0 0 86164 1 6 0 0 0 87165 1 1 0 0 0 88166 1 6 0 0 0 89167 1 6 0 0 0 M END > CHEM040498 > 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)CCCCCCCCCCCCCCCCCCCCCCCCC)[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/C93H167N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(110)96-58(59(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-124-87-78(118)76(116)81(66(51-101)127-87)130-89-79(119)85(82(67(52-102)128-89)131-86-57(44-54(3)103)80(73(113)64(49-99)125-86)129-88-77(117)75(115)72(112)63(48-98)126-88)135-93(91(122)123)46-61(108)70(95-56(5)105)84(134-93)74(114)65(50-100)132-92(90(120)121)45-60(107)69(94-55(4)104)83(133-92)71(111)62(109)47-97/h57-67,69-89,97-102,106-109,111-119H,6-53H2,1-5H3,(H,94,104)(H,95,105)(H,96,110)(H,120,121)(H,122,123)/t57-,58+,59-,60+,61+,62-,63-,64-,65-,66-,67-,69-,70-,71-,72+,73+,74-,75+,76-,77-,78-,79-,80-,81-,82+,83?,84?,85-,86+,87-,88+,89+,92-,93+/m1/s1 > VSMVHWJQLPPLQA-UHFFFAOYSA-N > C93H167N3O39 > 1951.341 > 1950.117672569 > 42 > 302 > 216.03389119474846 > 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-hydroxyhexacosylidene)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 > 2.64 > 5.850192199265075 > -4.54 > 1 > 6 > -2 > 3.249099938041589 > 2.2559214034286774 > 2.7525158057434282 > 684.5700000000005 > 475.5139999999995 > 69 > 0 > 5.61e-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-hydroxyhexacosylidene)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 (d18:0/26:0) $$$$