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Showing structure for CHEM018720: Metipranolol
31477 -OEChem-03112018103D 49 49 0 1 0 0 0 0 0999 V2000 1.5132 1.6389 -0.2927 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2191 2.2760 -0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8074 0.2033 -0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1604 -1.8844 0.7937 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 -1.1507 0.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 1.2944 0.6654 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8846 -0.0853 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 -2.4454 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 1.6299 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1936 1.2768 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 0.6637 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7579 0.3023 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 1.1706 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 0.5558 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7618 -2.4497 -1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -3.5393 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5335 1.5321 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3806 0.3952 -2.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 -0.3572 -2.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 1.4506 2.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0267 -1.0935 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4978 -1.3842 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 1.3624 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 -0.0439 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9574 -0.2478 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 -2.6556 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 2.6360 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8256 0.9017 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 -1.1571 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 2.0400 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6816 -3.4738 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -2.0585 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 -1.8821 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 -3.5490 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 -4.5264 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8797 -3.3998 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 0.5366 -2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0678 1.0710 -3.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2533 -0.6418 -2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1344 -1.4131 -2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 -0.3050 -2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1457 0.1308 -3.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1617 2.0746 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 1.9299 1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8339 0.5207 2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 2.1294 2.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9984 -0.6727 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6589 -2.3943 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9093 -1.3269 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 43 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 21 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 30 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31477 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 275 248 302 331 119 118 440 40 380 258 471 441 73 307 455 383 374 452 104 185 115 449 404 363 280 386 93 246 197 402 294 242 130 165 175 274 66 379 361 419 228 342 349 372 283 318 88 156 92 311 202 147 378 382 351 71 254 418 432 400 287 211 411 90 365 215 207 461 295 65 281 98 328 209 373 241 454 300 458 125 315 381 199 371 204 301 74 439 333 393 427 376 330 201 257 358 187 451 324 200 124 396 344 292 145 395 95 235 252 313 105 384 332 162 414 267 154 423 137 48 203 261 264 138 408 198 47 210 79 224 75 84 413 391 227 41 475 214 325 107 108 355 37 146 282 56 36 176 112 448 70 212 425 337 57 288 222 122 437 59 110 415 430 389 247 221 69 234 416 213 326 109 127 327 356 309 426 166 412 469 370 388 306 114 184 463 148 191 420 314 170 442 403 196 297 256 164 409 168 319 141 44 153 43 347 369 336 293 245 16 435 152 208 366 291 217 236 407 273 364 4 249 237 172 27 465 312 443 410 194 438 26 385 45 367 387 310 476 255 103 232 285 477 177 50 100 142 392 225 298 22 134 433 460 91 354 457 167 52 401 360 474 470 97 276 406 263 135 219 271 305 206 72 343 428 35 260 233 453 456 238 181 158 42 444 467 78 266 216 67 239 317 434 46 21 77 422 81 353 49 464 308 121 251 101 82 5 250 76 265 38 340 223 96 279 131 352 15 87 195 83 25 397 284 51 218 94 346 86 468 136 32 296 31 89 345 19 173 431 149 183 62 450 323 159 424 226 341 144 80 120 316 58 362 174 348 394 272 320 182 220 335 421 30 447 259 405 179 472 192 269 20 338 377 99 68 205 466 139 188 169 253 33 60 128 243 286 24 180 157 230 189 445 55 240 14 429 123 23 357 150 417 459 278 29 229 268 399 231 161 368 117 290 133 375 193 143 113 289 339 8 359 116 303 11 270 85 322 102 39 321 54 350 178 155 190 329 390 160 53 473 462 10 151 304 12 299 334 277 132 436 171 106 163 7 398 61 17 186 126 6 34 129 13 262 18 64 244 63 446 1 2 9 140 111 28 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.36 10 0.08 11 -0.14 12 -0.14 13 -0.14 14 0.08 17 -0.15 18 0.14 19 0.14 2 -0.68 20 0.14 21 0.66 22 0.06 29 0.36 3 -0.23 30 0.15 4 -0.57 43 0.4 5 -0.9 6 0.28 7 0.27 8 0.27 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 cation 1 5 donor 3 8 15 16 hydrophobe 6 10 11 12 13 14 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00007AF500000003 > <PUBCHEM_MMFF94_ENERGY> 57.4792 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.6 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 18115025191039410492 12553582 1 18059281128632476596 12596599 1 18126009264971913930 12596602 18 17131271405808045187 12633257 1 18053673464374587978 12892183 10 18202282510975968368 13140716 1 16698963045093688281 13533116 47 18342176674461074139 13583140 156 18271517671793156313 14251764 30 17843421587337984262 15295992 7 12535630487745247620 15375462 189 17988635324530441432 15475509 8 16589149308605925749 15635459 17 18186237325270759394 15848702 151 17894909659349876245 1813 80 17022624186880523013 18335252 114 9654482257420595827 19930381 70 18338797801687551443 20645477 70 18186794786482764608 212916 134 15051736400042212751 21421861 104 18060148638747989655 21475661 188 11959733763363965379 23557571 272 16515677815265274228 23559900 14 18408318882729877240 2748010 2 14130483210926276733 33382 64 18335424629516129227 4072396 5 17418380177800775729 5262128 65 15287921256023343710 59444896 2 13643499933370779197 7097593 13 17916021261839803720 90316 7 17060327539993012921 > <PUBCHEM_SHAPE_MULTIPOLES> 424.29 9.1 3 1.97 1.99 2.05 -1 4.24 2.68 -3.42 1.15 0.99 -0.05 -0.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 858.476 > <PUBCHEM_SHAPE_VOLUME> 250.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018720: Metipranolol
