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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB016136 (4-[(2-Methyl-3-furanyl)thio]-5-nonanone)
62182 -OEChem-09042108103D 39 39 0 1 0 0 0 0 0999 V2000 0.7767 2.1844 0.1699 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 -0.5850 1.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 1.3227 -0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 0.6498 -0.3257 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1313 0.7609 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 -1.5429 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -0.4933 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9303 -2.1841 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 -0.4766 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 -3.2847 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4396 -0.3295 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 1.7547 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7162 -3.9612 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9543 1.6862 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 1.4228 -1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 1.1645 -1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 1.9113 1.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 0.5013 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2944 0.9405 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 1.6294 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 -2.3053 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0844 -1.0960 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 -1.4151 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 -2.6090 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 -0.6871 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 -1.3512 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 -2.8578 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 -4.0376 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 -1.2391 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8465 0.5092 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6480 -0.1540 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3485 -4.4277 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1732 -4.7410 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4947 -3.2398 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 1.3728 -2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4159 0.8718 -2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2196 1.7744 2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 1.2093 2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8789 2.9293 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 7 2 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62182 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 177 167 465 440 476 404 228 56 256 392 448 458 337 168 345 71 292 473 311 57 213 330 238 447 24 444 457 117 357 412 252 402 123 367 286 121 285 428 466 398 284 5 393 406 474 145 442 437 267 107 128 31 464 122 375 450 417 86 254 33 209 416 310 150 60 470 362 427 396 247 371 480 17 234 280 257 132 445 425 294 43 84 320 295 216 156 124 387 403 304 239 29 179 377 190 26 432 347 19 125 317 227 119 479 135 194 415 399 394 180 381 90 15 478 454 40 103 401 346 287 426 441 30 255 80 303 397 144 92 202 344 249 23 343 421 32 274 198 369 169 275 379 368 333 199 236 281 472 99 462 183 4 438 47 112 113 192 100 109 221 193 61 210 262 383 58 342 431 273 187 3 324 283 8 45 205 436 348 293 329 477 253 350 160 70 269 162 108 218 469 365 481 241 102 159 389 268 223 49 380 349 302 188 197 181 456 340 68 336 258 63 158 186 65 361 64 243 443 152 225 449 204 52 94 191 229 424 69 34 411 46 279 76 151 200 422 341 55 435 263 306 154 376 322 289 338 360 270 157 439 372 62 129 356 355 313 468 475 25 391 131 82 385 222 363 78 418 245 407 37 314 226 230 118 471 12 298 176 266 352 459 53 219 395 251 446 378 452 14 261 242 148 212 207 217 20 413 248 451 140 390 83 215 51 101 235 170 206 98 42 297 382 203 429 196 130 264 370 339 172 73 111 77 195 405 211 374 220 305 87 299 319 174 85 13 10 163 309 358 141 433 386 50 95 351 246 331 127 312 455 2 38 161 146 296 120 147 366 332 430 139 59 240 178 328 126 88 106 22 89 153 6 461 116 48 214 460 97 467 453 91 434 231 115 171 265 272 149 143 201 28 74 175 18 334 39 278 182 142 288 301 300 408 208 423 105 36 232 291 282 250 165 137 307 110 384 189 364 316 308 11 75 315 463 276 104 27 354 184 259 155 335 420 21 138 9 166 409 72 419 321 260 244 224 35 410 277 359 373 134 271 41 388 16 133 54 318 173 327 136 400 96 81 185 79 414 323 7 290 233 237 353 93 44 326 325 114 67 164 66 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.28 12 0.05 14 -0.04 15 -0.15 16 -0.01 17 0.18 2 -0.57 3 -0.28 35 0.15 36 0.15 4 0.29 6 0.06 7 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 11 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 4 1 4 5 9 hydrophobe 5 3 12 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0000F2E600000001 > <PUBCHEM_MMFF94_ENERGY> 11.0828 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 17905053903956588479 11578080 2 17702098290800997504 11680986 33 18127115588655282168 121448 382 18199170815975851724 12715332 25 18337395950611215304 13052359 8 18335695031703406822 13134695 92 17480020130724761455 13583140 156 17095246887214850104 14178000 15 17764312042913667999 14817 1 12334347631571257497 15209289 33 18130507422975829896 15309172 13 18265619783857387152 16945 1 18336262332680257940 17357779 13 18051678134427920247 17492 54 17969481789415112847 20344682 1 17749672870513702269 21160774 45 18335134293715775621 21452121 99 17611981158358257215 23402539 116 18128531571054164900 23419403 2 17559103500805128090 23557571 272 18270966855449069318 23559900 14 18342453722049026328 54173680 148 18410856607222176470 58779409 54 18338789109053194998 81228 2 18117559754435454506 > <PUBCHEM_SHAPE_MULTIPOLES> 341.96 6.37 3.94 1.33 9.75 4.03 -0.24 1.52 0.6 -5.08 -0.24 -0.92 -0.72 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 660.919 > <PUBCHEM_SHAPE_VOLUME> 210.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016136 (4-[(2-Methyl-3-furanyl)thio]-5-nonanone)
