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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 1 0 0 0 0 41 39 1 0 0 0 0 52 3 1 0 0 0 0 52 42 1 0 0 0 0 53 4 1 0 0 0 0 54 5 1 0 0 0 0 55 42 1 0 0 0 0 56 51 1 0 0 0 0 57 40 1 0 0 0 0 57 56 1 0 0 0 0 58 43 1 0 0 0 0 59 44 1 0 0 0 0 60 45 1 0 0 0 0 61 46 1 0 0 0 0 62 47 1 0 0 0 0 63 48 1 0 0 0 0 64 49 1 0 0 0 0 65 50 1 0 0 0 0 66 41 1 0 0 0 0 67 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 62 1 0 0 0 0 72 63 1 0 0 0 0 74 73 1 0 0 0 0 77 55 1 0 0 0 0 77 71 1 0 0 0 0 78 64 1 0 0 0 0 78 73 1 0 0 0 0 79 65 1 0 0 0 0 80 67 1 0 0 0 0 80 69 1 0 0 0 0 81 68 1 0 0 0 0 81 70 1 0 0 0 0 82 72 1 0 0 0 0 82 75 1 0 0 0 0 83 76 1 0 0 0 0 83 79 1 0 0 0 0 84 55 1 0 0 0 0 85 74 1 0 0 0 0 86 75 1 0 0 0 0 87 76 1 0 0 0 0 90 43 1 0 0 0 0 90 88 1 0 0 0 0 91 44 1 0 0 0 0 91 89 1 0 0 0 0 92 53 2 3 0 0 0 92 67 1 0 0 0 0 93 54 2 3 0 0 0 93 68 1 0 0 0 0 94 56 1 0 0 0 0 94 66 2 3 0 0 0 95 45 1 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 52 2 0 0 0 0 102 53 1 0 0 0 0 103 54 1 0 0 0 0 104 57 1 0 0 0 0 105 58 1 0 0 0 0 106 59 1 0 0 0 0 107 60 1 0 0 0 0 108 61 1 0 0 0 0 109 66 1 0 0 0 0 110 69 1 0 0 0 0 111 70 1 0 0 0 0 112 71 1 0 0 0 0 113 72 1 0 0 0 0 114 73 1 0 0 0 0 115 74 1 0 0 0 0 116 75 1 0 0 0 0 117 76 1 0 0 0 0 118 88 2 0 0 0 0 119 88 1 0 0 0 0 120 89 2 0 0 0 0 121 89 1 0 0 0 0 122 51 1 0 0 0 0 122 85 1 0 0 0 0 123 62 1 0 0 0 0 123 84 1 0 0 0 0 124 63 1 0 0 0 0 124 86 1 0 0 0 0 125 64 1 0 0 0 0 125 85 1 0 0 0 0 126 65 1 0 0 0 0 126 87 1 0 0 0 0 127 77 1 0 0 0 0 127 86 1 0 0 0 0 128 78 1 0 0 0 0 128 87 1 0 0 0 0 129 79 1 0 0 0 0 129 84 1 0 0 0 0 130 80 1 0 0 0 0 130 90 1 0 0 0 0 131 81 1 0 0 0 0 131 91 1 0 0 0 0 132 82 1 0 0 0 0 132 90 1 0 0 0 0 133 83 1 0 0 0 0 133 91 1 0 0 0 0 134 55 1 0 0 0 0 135 56 1 0 0 0 0 136 57 1 0 0 0 0 137 58 1 0 0 0 0 138 59 1 0 0 0 0 139 60 1 0 0 0 0 140 61 1 0 0 0 0 141 62 1 0 0 0 0 142 63 1 0 0 0 0 143 64 1 0 0 0 0 144 65 1 0 0 0 0 145 67 1 0 0 0 0 146 68 1 0 0 0 0 147 69 1 0 0 0 0 148 70 1 0 0 0 0 149 71 1 0 0 0 0 150 72 1 0 0 0 0 151 73 1 0 0 0 0 152 74 1 0 0 0 0 153 75 1 0 0 0 0 154 76 1 0 0 0 0 155 77 1 0 0 0 0 156 78 1 0 0 0 0 157 79 1 0 0 0 0 158 80 1 0 0 0 0 159 81 1 0 0 0 0 160 82 1 0 0 0 0 161 83 1 0 0 0 0 162 84 1 0 0 0 0 163 85 1 0 0 0 0 164 86 1 0 0 0 0 165 87 1 0 0 0 0 M END > CHEM040482 > chemdb > [H]C(O)(CO)C([H])(O)C1([H])OC(CC([H])(O)C1([H])N=C(C)O)(OC1([H])C([H])(O)C([H])(CO)OC([H])(OC2([H])C([H])(O)C([H])(CO)OC([H])(OC3([H])C([H])(CO)OC([H])(OC4([H])C([H])(CO)OC([H])(OCC([H])(N=C(O)CCCCCCCCCCCCCCCCCCCCCCC)C([H])(O)CCCCCCCCCCCCCCC)C([H])(O)C4([H])O)C([H])(O)C3([H])OC3(CC([H])(O)C([H])(N=C(C)O)C([H])(O3)C([H])(O)C([H])(O)CO)C(O)=O)C2([H])CC(C)=O)C1([H])O)C(O)=O > InChI=1S/C91H163N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-66(109)94-56(57(104)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)51-122-85-74(115)73(114)78(64(49-99)125-85)128-87-76(117)83(133-91(89(120)121)44-59(106)68(93-54(5)103)81(131-91)70(111)61(108)46-96)79(65(50-100)126-87)129-84-55(42-52(3)101)77(71(112)62(47-97)123-84)127-86-75(116)82(72(113)63(48-98)124-86)132-90(88(118)119)43-58(105)67(92-53(4)102)80(130-90)69(110)60(107)45-95/h55-65,67-87,95-100,104-108,110-117H,6-51H2,1-5H3,(H,92,102)(H,93,103)(H,94,109)(H,118,119)(H,120,121) > JKYOIFZTMUOSGI-UHFFFAOYSA-N > C91H163N3O39 > 1923.287 > 1922.086372441 > 42 > 296 > 211.93151425585899 > 0 > 24 > 0 > 0 > (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxytetracosylidene)amino]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 2.44 > 4.987659408550631 > -4.40 > 1 > 6 > -2 > 3.276073056093924 > 2.799277339558653 > 2.32030334962007 > 684.5700000000005 > 466.3119999999995 > 67 > 0 > 7.57e-02 g/l > (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxytetracosylidene)amino]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GD1a (d18:1/16:0) $$$$