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Showing structure for CHEM022627: meta-O-Dealkylated flecainide
134295 -OEChem-10191918323D 42 43 0 1 0 0 0 0 0999 V2000 -0.2396 2.7880 -0.0229 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 4.2509 -1.2177 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 4.0034 0.9032 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1357 0.1917 1.8515 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 1.3503 0.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5163 -3.8006 -0.8343 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2907 -0.5687 0.9986 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 -1.6583 0.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 -0.6862 0.3958 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0473 -1.2913 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 -0.4826 -1.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3397 -0.2971 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1781 0.2652 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 -1.5517 1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 -0.7641 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5814 -0.9963 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 0.0717 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 -2.2931 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6461 -0.1664 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 -2.5311 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0159 -1.4679 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 2.2891 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 3.3452 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 0.3145 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -1.3207 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4064 -2.3275 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5426 0.4991 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 -0.9852 -2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8598 -1.2624 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9654 0.3747 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7955 1.2923 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1605 0.3094 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2096 -0.1649 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0236 -1.1281 2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 -2.5690 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -2.3912 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2943 -3.1463 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 0.6504 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 -1.6402 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9744 2.7514 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 1.7954 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 -3.7799 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 15 2 0 0 0 0 5 17 1 0 0 0 0 5 22 1 0 0 0 0 6 20 1 0 0 0 0 6 42 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 134295 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 347 247 267 437 349 193 355 258 198 226 260 121 395 383 378 79 292 189 404 381 389 403 77 287 264 285 271 257 14 186 427 206 434 188 386 163 420 241 301 224 246 443 218 323 222 334 177 384 81 326 283 63 205 129 41 365 75 179 321 439 220 394 52 273 263 376 433 310 103 124 195 90 160 84 38 281 60 294 322 350 411 16 91 39 432 202 33 232 320 442 328 369 416 401 149 344 262 407 279 429 388 31 421 297 233 138 230 65 36 43 339 67 306 390 49 309 307 133 214 366 105 227 234 278 30 109 94 51 44 5 408 308 393 444 304 266 249 212 208 104 116 316 398 305 435 282 23 337 187 397 3 295 45 83 110 354 40 412 252 11 340 302 417 277 385 358 410 243 34 361 346 341 392 192 46 425 276 380 352 228 61 303 169 290 209 167 368 338 88 253 356 35 171 436 210 147 353 144 17 426 175 24 254 181 400 423 207 213 447 331 448 164 178 158 333 373 286 229 345 93 28 441 261 10 57 73 335 114 449 235 108 371 359 251 351 274 27 58 237 18 284 280 85 112 413 47 348 314 216 143 363 391 6 409 29 137 299 70 357 419 22 375 415 106 239 248 315 99 211 293 37 374 154 191 327 324 19 151 204 183 64 119 194 219 289 402 275 117 319 148 343 153 4 140 312 54 146 330 342 26 364 168 431 325 125 225 336 215 80 9 21 217 145 256 379 89 300 440 123 1 69 120 396 362 98 68 139 240 8 25 367 78 76 142 231 418 269 268 111 291 59 377 199 185 13 161 134 414 115 197 387 182 370 130 382 399 288 166 156 92 126 332 318 170 12 259 255 174 165 313 428 32 372 250 15 311 56 50 100 82 360 201 128 223 53 221 405 236 298 132 424 317 86 71 72 97 200 265 406 172 95 157 446 150 196 184 329 245 152 430 87 122 190 155 242 244 62 7 180 135 20 203 173 66 42 131 118 48 136 296 162 107 101 127 159 96 141 102 74 272 113 176 270 55 438 422 238 445 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.34 13 0.27 14 0.3 15 0.54 16 0.09 17 0.08 18 -0.15 19 -0.15 2 -0.34 20 0.08 21 -0.15 22 0.28 23 1.02 3 -0.34 33 0.36 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 42 0.45 5 -0.36 6 -0.53 7 -0.9 8 -0.73 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 donor 6 16 17 18 19 20 21 rings 6 7 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 6 > <PUBCHEM_CONFORMER_ID> 00020C9700000002 > <PUBCHEM_MMFF94_ENERGY> 40.8719 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.606 > <PUBCHEM_SHAPE_FINGERPRINT> 116883 192 18266463101097250882 12769317 202 18262519324481304044 12788726 201 18118121373213245282 13134695 92 18410295800441767726 13726171 33 15357971201536203919 13899415 180 18267007384864724406 14508225 48 18265627502620084286 14556957 393 17903392263120964398 15081414 286 18409176514594630656 15210252 30 17822577118458882764 15806764 133 18041293140008792899 17357779 13 18334297530775223500 17818456 19 17631745850683471529 1813 80 18129956563170821751 18186145 218 18260544528815911891 18335252 114 18267012874776921221 20567600 299 18268708479660872881 21478907 32 18050289159221289794 21641784 216 18044963207017206428 21860390 5 18410854407940341716 221357 26 18335133147281228647 22289505 5 18333727992220741975 22620623 9 17694522346801831662 23536364 44 17899692354072863302 23559900 14 18340486767590735378 238 59 17977367653664504095 25222932 49 15191308569291639551 3524813 1 17749378278748508917 3797600 57 12901547957495415629 46194498 28 18263637523812745095 5281201 14 18408887369228510823 574716 61 18200865296965606639 5969126 39 18196091037379853086 6287921 2 17899988419527965591 7164475 11 18049444734539233466 7399639 24 17469899138733152771 81228 2 18118419353938763040 9971528 1 18343577434804951498 > <PUBCHEM_SHAPE_MULTIPOLES> 423.94 9.22 4.34 1.39 11.25 5.14 0.04 -4.65 3.26 -5.26 0.81 1.06 -0.16 0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 885.499 > <PUBCHEM_SHAPE_VOLUME> 239.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022627: meta-O-Dealkylated flecainide
