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H 0 0 0 0 0 0 0 0 0 0 0 0 4.7996 -4.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4677 5.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -4.1372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1534 -3.9128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0192 -5.5838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1090 -3.8228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8699 -0.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7899 -5.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4992 6.6273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8960 -4.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8679 -5.4903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2753 -5.4307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2891 -4.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 -5.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5183 1.5614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8433 -5.7395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24 1 2 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 25 2 0 0 0 0 30 29 1 0 0 0 0 32 31 1 0 0 0 0 36 33 1 0 0 0 0 37 34 1 0 0 0 0 39 38 1 0 0 0 0 40 35 1 0 0 0 0 65 2 1 6 0 0 0 65 26 1 0 0 0 0 66 3 1 0 0 0 0 66 35 2 0 0 0 0 67 4 1 1 0 0 0 67 29 1 0 0 0 0 68 5 1 1 0 0 0 68 41 1 0 0 0 0 68 65 1 0 0 0 0 69 6 1 6 0 0 0 69 42 1 0 0 0 0 70 7 2 0 0 0 0 70 66 1 0 0 0 0 71 8 1 1 0 0 0 72 43 1 0 0 0 0 72 44 1 0 0 0 0 73 42 1 0 0 0 0 73 70 1 0 0 0 0 74 41 1 0 0 0 0 75 45 1 0 0 0 0 76 43 1 0 0 0 0 77 46 1 0 0 0 0 78 48 1 0 0 0 0 79 47 1 0 0 0 0 80 57 1 0 0 0 0 81 58 1 0 0 0 0 82 27 1 0 0 0 0 83 28 1 0 0 0 0 84 31 1 0 0 0 0 85 33 1 0 0 0 0 86 30 1 0 0 0 0 87 49 1 0 0 0 0 88 50 1 0 0 0 0 88 87 1 0 0 0 0 89 51 1 0 0 0 0 89 83 1 0 0 0 0 90 53 1 0 0 0 0 90 84 1 0 0 0 0 91 52 1 0 0 0 0 92 44 1 1 0 0 0 93 47 1 0 0 0 0 94 46 1 0 0 0 0 95 45 1 6 0 0 0 96 49 1 0 0 0 0 97 50 1 0 0 0 0 98 48 1 0 0 0 0 99 59 1 0 0 0 0 99 82 1 0 0 0 0 100 60 1 0 0 0 0 100 91 1 0 0 0 0 101 54 1 0 0 0 0 102 34 1 0 0 0 0 103 32 1 0 0 0 0 104 52 1 0 0 0 0 105 51 1 0 0 0 0 106 55 1 0 0 0 0 107 56 1 0 0 0 0 108 56 1 0 0 0 0 109 55 1 0 0 0 0 110 53 1 0 0 0 0 111 54 1 0 0 0 0 112 61 1 0 0 0 0 113 62 1 0 0 0 0 114 63 1 0 0 0 0 115 67 1 0 0 0 0 115 71 1 0 0 0 0 116 69 1 0 0 0 0 116 86 1 0 0 0 0 117 74 1 0 0 0 0 85117 1 1 0 0 0 118 75 1 0 0 0 0 119 92 1 0 0 0 0 120119 1 0 0 0 0 123121 1 0 0 0 0 124122 1 0 0 0 0 126125 1 0 0 0 0 130 71 1 6 0 0 0 130121 1 0 0 0 0 131 76 1 6 0 0 0 131 77 1 0 0 0 0 132 78 1 0 0 0 0 132118 1 6 0 0 0 133 79 1 0 0 0 0 134 81 1 0 0 0 0 133134 1 6 0 0 0 135 80 1 0 0 0 0 136 93 1 0 0 0 0 136120 1 0 0 0 0 137 94 1 0 0 0 0 137122 1 0 0 0 0 138 96 1 0 0 0 0 138127 1 0 0 0 0 139 97 1 0 0 0 0 139128 1 0 0 0 0 140 98 1 0 0 0 0 140129 1 0 0 0 0 141 95 1 0 0 0 0 141127 1 0 0 0 0 142123 1 0 0 0 0 142135 1 0 0 0 0 143124 1 0 0 0 0 144125 1 0 0 0 0 145126 1 0 0 0 0 143145 1 1 0 0 0 146128 1 0 0 0 0 146144 1 0 0 0 0 148129 1 0 0 0 0 149147 1 0 0 0 0 150 9 1 6 0 0 0 150 37 1 0 0 0 0 150113 1 0 0 0 0 151 10 1 6 0 0 0 151 38 1 0 0 0 0 151112 1 0 0 0 0 152 11 1 1 0 0 0 152 36 1 0 0 0 0 152106 1 0 0 0 0 153 12 1 6 0 0 0 153 39 1 0 0 0 0 153107 1 0 0 0 0 154 13 1 1 0 0 0 154 57 1 0 0 0 0 154104 1 0 0 0 0 155 14 1 1 0 0 0 155 63 1 0 0 0 0 155102 1 0 0 0 0 156 15 1 1 0 0 0 156 62 1 0 0 0 0 156110 1 0 0 0 0 157 16 1 6 0 0 0 157 59 1 0 0 0 0 157108 1 0 0 0 0 158 17 1 1 0 0 0 158 61 1 0 0 0 0 158111 1 0 0 0 0 159 18 1 1 0 0 0 159 58 1 0 0 0 0 159149 1 0 0 0 0 160 19 1 1 0 0 0 160 60 1 0 0 0 0 160148 1 0 0 0 0 161 20 1 1 0 0 0 161 64 1 0 0 0 0 161105 1 0 0 0 0 162 21 1 1 0 0 0 162 64 1 0 0 0 0 162109 1 0 0 0 0 163 22 1 1 0 0 0 163101 1 0 0 0 0 103163 1 1 0 0 0 164 23 1 6 0 0 0 164114 1 0 0 0 0 164147 1 0 0 0 0 165 40 1 0 0 0 0 72166 1 6 0 0 0 73167 1 6 0 0 0 74168 1 1 0 0 0 75169 1 6 0 0 0 76170 1 1 0 0 0 77171 1 6 0 0 0 78172 1 1 0 0 0 79173 1 6 0 0 0 80174 1 6 0 0 0 81175 1 6 0 0 0 101176 1 1 0 0 0 115177 1 6 0 0 0 116178 1 6 0 0 0 117179 1 1 0 0 0 118180 1 1 0 0 0 119181 1 6 0 0 0 120182 1 1 0 0 0 121183 1 1 0 0 0 122184 1 1 0 0 0 123185 1 1 0 0 0 124186 1 6 0 0 0 125187 1 1 0 0 0 126188 1 6 0 0 0 127189 1 1 0 0 0 128190 1 1 0 0 0 129191 1 6 0 0 0 147192 1 1 0 0 0 199 89 1 0 0 0 0 199 99 1 0 0 0 0 200 92 1 0 0 0 0 200 93 1 0 0 0 0 201 95 1 0 0 0 0 201 96 1 0 0 0 0 202 82 1 0 0 0 0 202108 1 0 0 0 0 203 85 1 0 0 0 0 203106 1 0 0 0 0 204 90 1 0 0 0 0 204103 1 0 0 0 0 205 88 1 0 0 0 0 205138 1 0 0 0 0 206 87 1 0 0 0 0 206139 1 0 0 0 0 207 94 1 0 0 0 0 207143 1 0 0 0 0 208 97 1 0 0 0 0 208144 1 0 0 0 0 209 91 1 0 0 0 0 209148 1 0 0 0 0 210105 1 0 0 0 0 210109 1 0 0 0 0 211107 1 0 0 0 0 211112 1 0 0 0 0 212104 1 0 0 0 0 212142 1 0 0 0 0 213130 1 0 0 0 0 213135 1 0 0 0 0 214131 1 0 0 0 0 214137 1 0 0 0 0 215132 1 0 0 0 0 215140 1 0 0 0 0 216133 1 0 0 0 0 216136 1 0 0 0 0 217145 1 0 0 0 0 217146 1 0 0 0 0 218134 1 0 0 0 0 218149 1 0 0 0 0 219 84 1 0 0 0 0 219156 1 0 0 0 0 220 83 1 0 0 0 0 220161 1 0 0 0 0 221 98 1 0 0 0 0 221160 1 0 0 0 0 222100 1 0 0 0 0 222154 1 0 0 0 0 223110 1 0 0 0 0 223150 1 0 0 0 0 224111 1 0 0 0 0 224151 1 0 0 0 0 225113 1 0 0 0 0 225155 1 0 0 0 0 226114 1 0 0 0 0 226159 1 0 0 0 0 227102 1 0 0 0 0 227164 1 0 0 0 0 86228 1 1 0 0 0 141229 1 1 0 0 0 230153 1 0 0 0 0 230157 1 0 0 0 0 231152 1 0 0 0 0 231162 1 0 0 0 0 232158 1 0 0 0 0 232163 1 0 0 0 0 233193 1 0 0 0 0 233194 2 0 0 0 0 233195 2 0 0 0 0 233228 1 0 0 0 0 234196 1 0 0 0 0 234197 2 0 0 0 0 234198 2 0 0 0 0 234229 1 0 0 0 0 237 25 1 0 0 0 0 238 28 1 0 0 0 0 239 35 1 0 0 0 0 65240 1 1 0 0 0 67241 1 6 0 0 0 68242 1 6 0 0 0 69243 1 1 0 0 0 71244 1 6 0 0 0 72245 1 6 0 0 0 73246 1 6 0 0 0 74247 1 1 0 0 0 75248 1 6 0 0 0 76249 1 1 0 0 0 77250 1 1 0 0 0 78251 1 6 0 0 0 79252 1 1 0 0 0 80253 1 1 0 0 0 81254 1 1 0 0 0 82255 1 1 0 0 0 83256 1 1 0 0 0 84257 1 1 0 0 0 85258 1 6 0 0 0 86259 1 1 0 0 0 87260 1 1 0 0 0 88261 1 6 0 0 0 89262 1 6 0 0 0 90263 1 6 0 0 0 91264 1 6 0 0 0 92265 1 6 0 0 0 93266 1 1 0 0 0 94267 1 1 0 0 0 95268 1 1 0 0 0 96269 1 1 0 0 0 97270 1 6 0 0 0 98271 1 1 0 0 0 99272 1 6 0 0 0 100273 1 1 0 0 0 101274 1 6 0 0 0 102275 1 6 0 0 0 103276 1 6 0 0 0 104277 1 6 0 0 0 105278 1 6 0 0 0 106279 1 6 0 0 0 107280 1 1 0 0 0 108281 1 1 0 0 0 109282 1 6 0 0 0 110283 1 6 0 0 0 111284 1 6 0 0 0 112285 1 1 0 0 0 113286 1 1 0 0 0 114287 1 1 0 0 0 115288 1 1 0 0 0 116289 1 1 0 0 0 117290 1 1 0 0 0 118291 1 6 0 0 0 119292 1 1 0 0 0 120293 1 6 0 0 0 121294 1 6 0 0 0 122295 1 6 0 0 0 123296 1 6 0 0 0 124297 1 1 0 0 0 125298 1 6 0 0 0 126299 1 1 0 0 0 127300 1 6 0 0 0 128301 1 6 0 0 0 129302 1 1 0 0 0 130303 1 1 0 0 0 131304 1 6 0 0 0 132305 1 6 0 0 0 133306 1 6 0 0 0 134307 1 6 0 0 0 135308 1 1 0 0 0 136309 1 1 0 0 0 137310 1 1 0 0 0 138311 1 6 0 0 0 139312 1 1 0 0 0 140313 1 6 0 0 0 141314 1 6 0 0 0 142315 1 6 0 0 0 143316 1 6 0 0 0 144317 1 1 0 0 0 145318 1 6 0 0 0 146319 1 6 0 0 0 147320 1 6 0 0 0 148321 1 6 0 0 0 149322 1 6 0 0 0 M CHG 4 193 -1 196 -1 235 1 236 1 M END > T3D2587 > t3db > [Na+].[Na+].[H]\C(CO)=C(\C)C(=C)[C@]([H])(O)C[C@@]([H])(C)[C@@]([H])(O)[C@]([H])(CC[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)[C@]1([H])O[C@@]2([H])[C@@]([H])(O[C@]3([H])C[C@]4([H])O[C@]5([H])[C@@]([H])(O)[C@]6([H])O[C@]([H])([C@]([H])(O)[C@@]([H])(O)C[C@]7([H])O[C@]8([H])C[C@]9([H])O[C@@]%10([H])[C@]([H])(C[C@@]9([H])O[C@@]8([H])[C@@]([H])(O)[C@@]7([H])OS([O-])(=O)=O)O[C@@]7([H])[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O[C@]7([H])[C@]%10([H])O)[C@]7([H])O[C@@]8([H])C[C@@]([H])(O)[C@@]([H])(O[C@@]8([H])[C@]([H])(O)[C@@]7([H])O)[C@]([H])(O)C[C@@]([H])(O)C[C@]7([H])O[C@@]8([H])C[C@@]([H])(O)[C@@]([H])(O[C@@]8([H])[C@]([H])(O)[C@@]7([H])O)[C@]7([H])O[C@]8([H])[C@]([H])(O)[C@]9(C)O[C@]%10([H])CC[C@]%11(C)O[C@]%12([H])C[C@]%13([H])O[C@@]([H])(CC[C@@]%13([H])O[C@@]%12(C)C[C@@]%11([H])O[C@@]%10(C)C[C@@]9([H])O[C@@]8(C)C[C@@]7([H])O)[C@]7(C)O[C@]8(C)C[C@]9([H])O[C@]%10([H])C[C@]%11([H])O[C@]%12([H])C\C([H])=C([H])/[C@]%13([H])O[C@]%14(C)C[C@]%15(C)O[C@]%16(C)CC[C@]([H])(O[C@@]%16([H])C[C@@]%15([H])O[C@@]%14([H])C[C@@]%13([H])O[C@@]%12([H])C[C@@]%11(C)O[C@@]%10(C)CC[C@@]9(C)O[C@@]8([H])C[C@@]7([H])O)[C@@]([H])(O)[C@]([H])(O)C[C@@]([H])(C)[C@@]([H])(C)CC=C)[C@]([H])(O)C[C@@]6([H])O[C@@]5(C)C[C@@]4([H])O[C@@]3(C)C[C@@]2([H])O)[C@@]([H])(O)[C@@]1([H])O)OS([O-])(=O)=O > InChI=1S/C164H258O68S2.2Na/c1-24-26-65(2)68(5)41-74(168)117(179)85-33-36-152(11)106(203-85)55-109-162(21,231-152)64-161(20)105(210-109)51-89-83(220-161)28-25-27-82-99(199-89)59-157(16)108(202-82)56-107-153(12,230-157)39-38-151(10)112(211-107)61-158(17)111(224-151)54-101(176)163(22,232-158)103-32-31-84-90(204-103)53-110-156(15,219-84)62-113-150(9,223-110)37-34-102-155(14,225-113)63-114-164(23,227-102)147(192)149-159(18,226-114)58-81(175)134(218-149)133-79(173)47-93-136(216-133)120(182)119(181)92(200-93)44-72(166)43-76(170)131-77(171)46-94-137(214-131)122(184)124(186)143(207-94)145-126(188)125(187)144-146(217-145)128(190)139-97(208-144)50-88-87(206-139)49-96-138(205-88)127(189)141(229-234(196,197)198)95(201-96)45-75(169)118(180)132-78(172)48-98-140(215-132)129(191)148-160(19,221-98)60-100-91(209-148)52-104-154(13,222-100)57-80(174)135-142(212-104)123(185)121(183)130(213-135)71(8)115(177)67(4)29-30-86(228-233(193,194)195)116(178)69(6)42-73(167)70(7)66(3)35-40-165;;/h24-25,28,35,65,67-69,71-149,165-192H,1,7,26-27,29-34,36-64H2,2-6,8-23H3,(H,193,194,195)(H,196,197,198);;/q;2*+1/p-2/b28-25-,66-35+;; > NWQUHAJRFNRIIU-UTZKGOOOSA-L > C164H256Na2O68S2 > 3425.856 > 3423.581083218 > 66 > 492 > 369.1574273144581 > 0 > 28 > 0 > 0 > disodium (2S,3R,4R,4aS,5aR,6aS,7aS,8R,9R,10R,11aR,12R,12aR,13aS,14aR)-10-[(2R,3R,4R,4aS,6S,7R,8aS)-6-[(1R,3R)-4-[(2S,3R,4R,4aS,6R,7R,8aS)-6-[(1R,3S,5R,7S,9R,10R,12R,13S,14S,16R,19S,21R,23S,25S,28R,30S)-25-[(1S,3R,5S,7R,9S,11S,14R,16S,18R,20S,21Z,24R,26S,28R,30S,32R,34R,35R,37S,39R,42S,44R)-11-[(1S,2R,4R,5S)-1,2-dihydroxy-4,5-dimethyloct-7-en-1-yl]-35-hydroxy-14,16,18,32,34,39,42,44-octamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.0³,²⁰.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴.0²⁶,⁴⁴.0²⁸,⁴².0³⁰,³⁹.0³²,³⁷]pentatetracont-21-en-34-yl]-9,13-dihydroxy-3,7,14,19,30-pentamethyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.12.0.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,³⁰.0²³,²⁸]hentriacontan-10-yl]-3,4,7-trihydroxy-octahydropyrano[3,2-b]pyran-2-yl]-1,3-dihydroxybutyl]-3,4,7-trihydroxy-octahydropyrano[3,2-b]pyran-2-yl]-2-[(2S,3R)-2,3-dihydroxy-3-[(1S,3R,5S,6S,7R,8S,10R,11R,13S,15R,17S,19R,21R,22S,24S,25S,26R)-6,7,11,21,25-pentahydroxy-13,17-dimethyl-8-[(2R,3R,4R,7S,8R,9R,11R,13E)-3,8,11,15-tetrahydroxy-4,9,13-trimethyl-12-methylidene-7-(sulfonatooxy)pentadec-13-en-2-yl]-4,9,14,18,23,27-hexaoxahexacyclo[13.12.0.0³,¹³.0⁵,¹⁰.0¹⁷,²⁶.0¹⁹,²⁴]heptacosan-22-yl]propyl]-4,8,9,12-tetrahydroxy-hexadecahydro-2H-1,5,7,11,13-pentaoxapentacen-3-yl sulfate > -9.362965292359274 > 1 > 32 > -2 > -1.260639141018288 > -1.9845809169453394 > -3.65083383451784 > 994.6600000000009 > 800.1078000000027 > 36 > 0 > disodium (2S,3R,4R,4aS,5aR,6aS,7aS,8R,9R,10R,11aR,12R,12aR,13aS,14aR)-10-[(2R,3R,4R,4aS,6S,7R,8aS)-6-[(1R,3R)-4-[(2S,3R,4R,4aS,6R,7R,8aS)-6-[(1R,3S,5R,7S,9R,10R,12R,13S,14S,16R,19S,21R,23S,25S,28R,30S)-25-[(1S,3R,5S,7R,9S,11S,14R,16S,18R,20S,21Z,24R,26S,28R,30S,32R,34R,35R,37S,39R,42S,44R)-11-[(1S,2R,4R,5S)-1,2-dihydroxy-4,5-dimethyloct-7-en-1-yl]-35-hydroxy-14,16,18,32,34,39,42,44-octamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.0³,²⁰.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴.0²⁶,⁴⁴.0²⁸,⁴².0³⁰,³⁹.0³²,³⁷]pentatetracont-21-en-34-yl]-9,13-dihydroxy-3,7,14,19,30-pentamethyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.12.0.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,³⁰.0²³,²⁸]hentriacontan-10-yl]-3,4,7-trihydroxy-octahydropyrano[3,2-b]pyran-2-yl]-1,3-dihydroxybutyl]-3,4,7-trihydroxy-octahydropyrano[3,2-b]pyran-2-yl]-2-[(2S,3R)-2,3-dihydroxy-3-[(1S,3R,5S,6S,7R,8S,10R,11R,13S,15R,17S,19R,21R,22S,24S,25S,26R)-6,7,11,21,25-pentahydroxy-13,17-dimethyl-8-[(2R,3R,4R,7S,8R,9R,11R,13E)-3,8,11,15-tetrahydroxy-4,9,13-trimethyl-12-methylidene-7-(sulfonatooxy)pentadec-13-en-2-yl]-4,9,14,18,23,27-hexaoxahexacyclo[13.12.0.0³,¹³.0⁵,¹⁰.0¹⁷,²⁶.0¹⁹,²⁴]heptacosan-22-yl]propyl]-4,8,9,12-tetrahydroxy-hexadecahydro-2H-1,5,7,11,13-pentaoxapentacen-3-yl sulfate > 0 > T3D2587 > Maitotoxin > 59392-53-9 > MTX > Organic Compound; Ether; Ester; Marine Toxin; Animal Toxin; Natural Compound $$$$