Mrv1572004261623102D 170175 0 0 1 0 999 V2000 -10.0026 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 18.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 21.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8780 21.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 5.7750 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 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 17.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4066 19.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9992 18.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4464 21.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7211 19.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3137 19.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2571 19.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 20.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4083 20.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 15.2625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3177 18.2262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5941 20.1222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4689 19.1447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1642 20.5520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0032 18.2262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0315 18.7150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 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0 0 0 5.7158 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6605 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4032 19.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5295 17.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 17.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6888 19.2037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7171 17.7375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0696 19.6335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2514 19.6335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1262 19.6335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 15.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 21.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 19.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7834 20.1222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 20.1222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 20.5520 0.0000 O 0 0 0 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0 0 0 0 0 0 0 8.7909 17.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 14.8500 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 8.8558 17.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 8 2 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 21 1 0 0 0 0 23 20 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 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 2 0 0 0 0 36 34 1 0 0 0 0 48 3 1 0 0 0 0 48 37 1 0 0 0 0 49 4 1 4 0 0 0 50 5 1 4 0 0 0 51 6 1 4 0 0 0 52 37 1 6 0 0 0 53 47 1 0 0 0 0 54 35 1 0 0 0 0 54 53 1 0 0 0 0 55 38 1 0 0 0 0 56 39 1 0 0 0 0 57 40 1 0 0 0 0 58 41 1 0 0 0 0 59 42 1 1 0 0 0 60 43 1 0 0 0 0 61 44 1 0 0 0 0 62 45 1 6 0 0 0 63 46 1 1 0 0 0 64 36 1 0 0 0 0 65 55 1 0 0 0 0 66 56 1 0 0 0 0 67 57 1 0 0 0 0 68 52 1 0 0 0 0 69 58 1 0 0 0 0 70 59 1 0 0 0 0 70 68 1 0 0 0 0 71 60 1 0 0 0 0 72 61 1 0 0 0 0 74 73 1 0 0 0 0 76 62 1 0 0 0 0 76 73 1 0 0 0 0 77 63 1 0 0 0 0 78 65 1 0 0 0 0 78 69 1 0 0 0 0 79 66 1 0 0 0 0 79 71 1 0 0 0 0 80 67 1 0 0 0 0 80 72 1 0 0 0 0 81 75 1 0 0 0 0 81 77 1 0 0 0 0 82 52 1 0 0 0 0 83 74 1 0 0 0 0 84 75 1 0 0 0 0 88 38 1 0 0 0 0 88 85 1 1 0 0 0 89 39 1 0 0 0 0 89 86 1 6 0 0 0 90 40 1 0 0 0 0 90 87 1 6 0 0 0 91 49 2 0 0 0 0 65 91 1 1 0 0 0 92 50 2 0 0 0 0 66 92 1 1 0 0 0 93 51 2 0 0 0 0 67 93 1 1 0 0 0 53 94 1 6 0 0 0 94 64 2 0 0 0 0 95 41 1 0 0 0 0 96 42 1 0 0 0 0 97 43 1 0 0 0 0 98 44 1 0 0 0 0 99 45 1 0 0 0 0 100 46 1 0 0 0 0 101 48 2 0 0 0 0 102 49 1 0 0 0 0 103 50 1 0 0 0 0 104 51 1 0 0 0 0 54105 1 6 0 0 0 55106 1 6 0 0 0 56107 1 1 0 0 0 57108 1 1 0 0 0 58109 1 1 0 0 0 64110 1 4 0 0 0 68111 1 1 0 0 0 69112 1 1 0 0 0 70113 1 6 0 0 0 71114 1 6 0 0 0 72115 1 6 0 0 0 73116 1 6 0 0 0 74117 1 1 0 0 0 75118 1 1 0 0 0 119 85 2 0 0 0 0 120 85 1 0 0 0 0 121 86 2 0 0 0 0 122 86 1 0 0 0 0 123 87 2 0 0 0 0 124 87 1 0 0 0 0 125 47 1 0 0 0 0 83125 1 6 0 0 0 126 59 1 0 0 0 0 126 82 1 0 0 0 0 127 62 1 0 0 0 0 127 83 1 0 0 0 0 128 63 1 0 0 0 0 128 84 1 0 0 0 0 76129 1 6 0 0 0 84129 1 1 0 0 0 77130 1 1 0 0 0 82130 1 1 0 0 0 60131 1 1 0 0 0 88131 1 6 0 0 0 61132 1 1 0 0 0 89132 1 1 0 0 0 133 78 1 0 0 0 0 133 88 1 0 0 0 0 134 79 1 0 0 0 0 134 89 1 0 0 0 0 135 80 1 0 0 0 0 135 90 1 0 0 0 0 81136 1 1 0 0 0 90136 1 1 0 0 0 137 33 1 0 0 0 0 138 35 1 0 0 0 0 52139 1 1 0 0 0 53140 1 6 0 0 0 54141 1 1 0 0 0 55142 1 1 0 0 0 56143 1 6 0 0 0 57144 1 6 0 0 0 58145 1 1 0 0 0 59146 1 6 0 0 0 60147 1 1 0 0 0 61148 1 1 0 0 0 62149 1 1 0 0 0 63150 1 6 0 0 0 65151 1 6 0 0 0 66152 1 1 0 0 0 67153 1 1 0 0 0 68154 1 6 0 0 0 69155 1 6 0 0 0 70156 1 6 0 0 0 71157 1 1 0 0 0 72158 1 1 0 0 0 73159 1 1 0 0 0 74160 1 6 0 0 0 75161 1 1 0 0 0 76162 1 6 0 0 0 77163 1 6 0 0 0 164 78 1 0 0 0 0 165 79 1 0 0 0 0 166 80 1 0 0 0 0 81167 1 6 0 0 0 82168 1 6 0 0 0 83169 1 1 0 0 0 84170 1 6 0 0 0 M END > CHEM040616 > 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@@]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])(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(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(O)CCCCCCCCCCCCCCCCC > InChI=1S/C90H156N4O42/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(110)94-53(54(105)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-125-83-74(117)73(116)76(62(45-99)127-83)129-84-75(118)81(77(63(46-100)128-84)130-82-52(37-48(3)101)68(111)70(113)59(42-96)126-82)136-90(87(123)124)40-57(108)67(93-51(6)104)80(135-90)72(115)61(44-98)132-89(86(121)122)39-56(107)66(92-50(5)103)79(134-89)71(114)60(43-97)131-88(85(119)120)38-55(106)65(91-49(4)102)78(133-88)69(112)58(109)41-95/h33,35,52-63,65-84,95-100,105-109,111-118H,7-32,34,36-47H2,1-6H3,(H,91,102)(H,92,103)(H,93,104)(H,94,110)(H,119,120)(H,121,122)(H,123,124)/b35-33-/t52-,53+,54-,55+,56+,57+,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76-,77+,78?,79?,80?,81-,82+,83-,84+,88-,89-,90+/m1/s1 > XUXNJXVKBOUSKQ-XRMQCICGSA-N > C90H156N4O42 > 1966.224 > 1965.019415079 > 46 > 292 > 209.5864189387765 > 0 > 26 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxyoctadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-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 > 1.34 > 2.306823230774351 > -4.17 > 1 > 6 > -3 > 2.887781719903538 > 2.515383580145911 > 2.07139977088265 > 754.4600000000006 > 468.04829999999953 > 64 > 0 > 1.34e-01 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxyoctadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-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 GT3 (d18:0/20:0) $$$$