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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 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 10.0026 8.2500 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 7.0689 18.8847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 19.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5063 19.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5975 19.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0366 18.6825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 16.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3834 16.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 10.7250 0.0000 O 0 0 0 0 0 0 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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 11.4315 12.3750 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 10.7171 8.6625 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 3.5709 16.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 8.6625 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 11.4315 9.9000 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 12.8605 9.9000 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 10.0026 12.3750 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 12.1460 11.1375 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 44 3 1 0 0 0 0 44 34 1 0 0 0 0 45 4 1 4 0 0 0 46 5 1 4 0 0 0 47 34 1 6 0 0 0 48 43 1 0 0 0 0 49 32 1 0 0 0 0 49 48 1 0 0 0 0 50 35 1 0 0 0 0 51 36 1 0 0 0 0 52 37 1 0 0 0 0 53 38 1 1 0 0 0 54 39 1 1 0 0 0 55 40 1 0 0 0 0 56 41 1 6 0 0 0 57 42 1 1 0 0 0 58 33 1 0 0 0 0 59 50 1 0 0 0 0 60 51 1 0 0 0 0 61 52 1 0 0 0 0 62 53 1 0 0 0 0 63 54 1 0 0 0 0 64 55 1 0 0 0 0 65 62 1 0 0 0 0 67 65 1 0 0 0 0 68 66 1 0 0 0 0 70 47 1 0 0 0 0 70 63 1 0 0 0 0 71 56 1 0 0 0 0 71 66 1 0 0 0 0 72 57 1 0 0 0 0 73 59 1 0 0 0 0 73 61 1 0 0 0 0 74 60 1 0 0 0 0 74 64 1 0 0 0 0 75 69 1 0 0 0 0 75 72 1 0 0 0 0 76 47 1 0 0 0 0 77 68 1 0 0 0 0 78 67 1 0 0 0 0 79 69 1 0 0 0 0 82 35 1 0 0 0 0 82 80 1 6 0 0 0 83 36 1 0 0 0 0 83 81 1 6 0 0 0 84 45 2 0 0 0 0 59 84 1 1 0 0 0 85 46 2 0 0 0 0 60 85 1 1 0 0 0 48 86 1 6 0 0 0 86 58 2 0 0 0 0 87 37 1 0 0 0 0 88 38 1 0 0 0 0 89 39 1 0 0 0 0 90 40 1 0 0 0 0 91 41 1 0 0 0 0 92 42 1 0 0 0 0 93 44 2 0 0 0 0 94 45 1 0 0 0 0 95 46 1 0 0 0 0 49 96 1 6 0 0 0 50 97 1 1 0 0 0 51 98 1 1 0 0 0 52 99 1 1 0 0 0 58100 1 4 0 0 0 61101 1 6 0 0 0 62102 1 1 0 0 0 63103 1 1 0 0 0 64104 1 6 0 0 0 65105 1 6 0 0 0 66106 1 6 0 0 0 67107 1 6 0 0 0 68108 1 1 0 0 0 69109 1 1 0 0 0 110 80 2 0 0 0 0 111 80 1 0 0 0 0 112 81 2 0 0 0 0 113 81 1 0 0 0 0 114 43 1 0 0 0 0 77114 1 6 0 0 0 115 54 1 0 0 0 0 115 76 1 0 0 0 0 116 53 1 0 0 0 0 116 78 1 0 0 0 0 117 56 1 0 0 0 0 117 77 1 0 0 0 0 118 57 1 0 0 0 0 118 79 1 0 0 0 0 70119 1 6 0 0 0 78119 1 1 0 0 0 71120 1 6 0 0 0 79120 1 1 0 0 0 72121 1 1 0 0 0 76121 1 1 0 0 0 55122 1 1 0 0 0 82122 1 1 0 0 0 123 73 1 0 0 0 0 123 82 1 0 0 0 0 124 74 1 0 0 0 0 124 83 1 0 0 0 0 75125 1 1 0 0 0 83125 1 1 0 0 0 126 30 1 0 0 0 0 127 32 1 0 0 0 0 47128 1 1 0 0 0 48129 1 6 0 0 0 49130 1 1 0 0 0 50131 1 6 0 0 0 51132 1 6 0 0 0 52133 1 1 0 0 0 53134 1 6 0 0 0 54135 1 6 0 0 0 55136 1 1 0 0 0 56137 1 1 0 0 0 57138 1 6 0 0 0 59139 1 1 0 0 0 60140 1 1 0 0 0 61141 1 1 0 0 0 62142 1 6 0 0 0 63143 1 6 0 0 0 64144 1 1 0 0 0 65145 1 6 0 0 0 66146 1 1 0 0 0 67147 1 1 0 0 0 68148 1 6 0 0 0 69149 1 1 0 0 0 70150 1 6 0 0 0 71151 1 6 0 0 0 72152 1 6 0 0 0 153 73 1 0 0 0 0 154 74 1 0 0 0 0 75155 1 6 0 0 0 76156 1 6 0 0 0 77157 1 1 0 0 0 78158 1 6 0 0 0 79159 1 6 0 0 0 M END > CHEM040502 > 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)CCCCCCCCCCCCCCC > InChI=1S/C83H145N3O39/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-49(96)48(86-58(100)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)43-114-77-68(108)66(106)71(56(41-91)117-77)120-79-69(109)75(72(57(42-92)118-79)121-76-47(34-44(3)93)70(63(103)54(39-89)115-76)119-78-67(107)65(105)62(102)53(38-88)116-78)125-83(81(112)113)36-51(98)60(85-46(5)95)74(124-83)64(104)55(40-90)122-82(80(110)111)35-50(97)59(84-45(4)94)73(123-82)61(101)52(99)37-87/h30,32,47-57,59-79,87-92,96-99,101-109H,6-29,31,33-43H2,1-5H3,(H,84,94)(H,85,95)(H,86,100)(H,110,111)(H,112,113)/b32-30-/t47-,48+,49-,50+,51+,52-,53-,54-,55-,56-,57-,59-,60-,61-,62+,63+,64-,65+,66-,67-,68-,69-,70-,71-,72+,73?,74?,75-,76+,77-,78+,79+,82-,83+/m1/s1 > GRGARPRHAYNQDP-JKECAVHSSA-N > C83H145N3O39 > 1809.055 > 1807.945521861 > 42 > 270 > 193.04199702765732 > 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-hydroxyhexadecylidene)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 > 1.42 > 1.3151334763262945 > -3.95 > 1 > 6 > -2 > 3.211066562528773 > 2.702244662007754 > 2.2049591041437053 > 684.5700000000005 > 430.4665999999995 > 58 > 0 > 2.01e-01 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-hydroxyhexadecylidene)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 GD1b (d18:1/16:0) $$$$