Mrv1572004261620542D 166171 0 0 1 0 999 V2000 -11.4315 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 7.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 3.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 14.8500 0.0000 C 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0 0 0 0 0 0 0 0 1.8313 4.9969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 0.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7367 5.9155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 2.6712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2812 4.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 1.6208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 1.3808 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 19 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 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 2 0 0 0 0 40 38 1 0 0 0 0 51 3 1 0 0 0 0 51 41 1 0 0 0 0 52 4 1 0 0 0 0 53 5 1 0 0 0 0 54 41 1 0 0 0 0 55 50 1 0 0 0 0 56 39 1 0 0 0 0 56 55 1 0 0 0 0 57 42 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 40 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 60 1 0 0 0 0 70 61 1 0 0 0 0 71 62 1 0 0 0 0 72 69 1 0 0 0 0 74 72 1 0 0 0 0 75 73 1 0 0 0 0 77 54 1 0 0 0 0 77 70 1 0 0 0 0 78 63 1 0 0 0 0 78 73 1 0 0 0 0 79 64 1 0 0 0 0 80 66 1 0 0 0 0 80 68 1 0 0 0 0 81 67 1 0 0 0 0 81 71 1 0 0 0 0 82 76 1 0 0 0 0 82 79 1 0 0 0 0 83 54 1 0 0 0 0 84 75 1 0 0 0 0 85 74 1 0 0 0 0 86 76 1 0 0 0 0 89 42 1 0 0 0 0 89 87 1 0 0 0 0 90 43 1 0 0 0 0 90 88 1 0 0 0 0 91 52 2 3 0 0 0 91 66 1 0 0 0 0 92 53 2 3 0 0 0 92 67 1 0 0 0 0 93 55 1 0 0 0 0 93 65 2 3 0 0 0 94 44 1 0 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 51 2 0 0 0 0 101 52 1 0 0 0 0 102 53 1 0 0 0 0 103 56 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 65 1 0 0 0 0 108 68 1 0 0 0 0 109 69 1 0 0 0 0 110 70 1 0 0 0 0 111 71 1 0 0 0 0 112 72 1 0 0 0 0 113 73 1 0 0 0 0 114 74 1 0 0 0 0 115 75 1 0 0 0 0 116 76 1 0 0 0 0 117 87 2 0 0 0 0 118 87 1 0 0 0 0 119 88 2 0 0 0 0 120 88 1 0 0 0 0 121 50 1 0 0 0 0 121 84 1 0 0 0 0 122 61 1 0 0 0 0 122 83 1 0 0 0 0 123 60 1 0 0 0 0 123 85 1 0 0 0 0 124 63 1 0 0 0 0 124 84 1 0 0 0 0 125 64 1 0 0 0 0 125 86 1 0 0 0 0 126 77 1 0 0 0 0 126 85 1 0 0 0 0 127 78 1 0 0 0 0 127 86 1 0 0 0 0 128 79 1 0 0 0 0 128 83 1 0 0 0 0 129 62 1 0 0 0 0 129 89 1 0 0 0 0 130 80 1 0 0 0 0 130 89 1 0 0 0 0 131 81 1 0 0 0 0 131 90 1 0 0 0 0 132 82 1 0 0 0 0 132 90 1 0 0 0 0 133 37 1 0 0 0 0 134 39 1 0 0 0 0 135 54 1 0 0 0 0 136 55 1 0 0 0 0 137 56 1 0 0 0 0 138 57 1 0 0 0 0 139 58 1 0 0 0 0 140 59 1 0 0 0 0 141 60 1 0 0 0 0 142 61 1 0 0 0 0 143 62 1 0 0 0 0 144 63 1 0 0 0 0 145 64 1 0 0 0 0 146 66 1 0 0 0 0 147 67 1 0 0 0 0 148 68 1 0 0 0 0 149 69 1 0 0 0 0 150 70 1 0 0 0 0 151 71 1 0 0 0 0 152 72 1 0 0 0 0 153 73 1 0 0 0 0 154 74 1 0 0 0 0 155 75 1 0 0 0 0 156 76 1 0 0 0 0 157 77 1 0 0 0 0 158 78 1 0 0 0 0 159 79 1 0 0 0 0 160 80 1 0 0 0 0 161 81 1 0 0 0 0 162 82 1 0 0 0 0 163 83 1 0 0 0 0 164 84 1 0 0 0 0 165 85 1 0 0 0 0 166 86 1 0 0 0 0 M END > CHEM040509 > 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@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@@]3([H])CC(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)CCCCCCCCCCCCCCCCCCCCCC > InChI=1S/C90H159N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-65(107)93-55(56(103)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2)50-121-84-75(115)73(113)78(63(48-98)124-84)127-86-76(116)82(79(64(49-99)125-86)128-83-54(41-51(3)100)77(70(110)61(46-96)122-83)126-85-74(114)72(112)69(109)60(45-95)123-85)132-90(88(119)120)43-58(105)67(92-53(5)102)81(131-90)71(111)62(47-97)129-89(87(117)118)42-57(104)66(91-52(4)101)80(130-89)68(108)59(106)44-94/h37,39,54-64,66-86,94-99,103-106,108-116H,6-36,38,40-50H2,1-5H3,(H,91,101)(H,92,102)(H,93,107)(H,117,118)(H,119,120)/b39-37-/t54-,55+,56-,57+,58+,59-,60-,61-,62-,63-,64-,66-,67-,68-,69+,70+,71-,72+,73-,74-,75-,76-,77-,78-,79+,80?,81?,82-,83+,84-,85+,86+,89-,90+/m1/s1 > RESBXTKIRCMLMO-XENYIEROSA-N > C90H159N3O39 > 1907.244 > 1906.055072312 > 42 > 291 > 209.010146091464 > 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,4Z)-3-hydroxy-2-[(1-hydroxytricosylidene)amino]octadec-4-en-1-yl]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 > 2.30 > 4.4271141313263005 > -4.35 > 1 > 6 > -2 > 3.211066562528773 > 2.702244662007754 > 2.2049591041437053 > 684.5700000000005 > 462.6735999999995 > 65 > 0 > 8.54e-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,4Z)-3-hydroxy-2-[(1-hydroxytricosylidene)amino]octadec-4-en-1-yl]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 GD2 (d18:0/14:0) $$$$