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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB111962 (Leucyl-Methionine)
118276 -OEChem-09042101443D 39 38 0 1 0 0 0 0 0999 V2000 -3.4950 2.9190 -0.3503 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0755 -1.3325 1.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 -2.9812 -0.5167 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 -2.5415 0.9904 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 -0.5743 -0.4086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 -1.7989 -1.7865 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 -0.2698 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2587 0.9848 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9143 -0.5892 -0.9678 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6370 -0.7398 0.3886 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8253 -0.8877 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 2.2022 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 1.2589 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 0.3132 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1677 1.7483 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1891 -2.1558 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 4.4440 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 -0.1421 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 -1.1251 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5429 0.8446 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 0.2330 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 -0.5988 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 0.2132 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1019 0.0887 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 3.1198 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 2.1332 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4214 2.3203 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3859 1.4408 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5819 2.1353 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 0.4040 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -0.2937 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 -1.6651 -2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 -1.9500 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 1.9885 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 1.8738 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 -3.8892 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 4.5849 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1783 5.2934 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7236 4.4181 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 11 2 0 0 0 0 3 16 1 0 0 0 0 3 36 1 0 0 0 0 4 16 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 34 1 0 0 0 0 15 35 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> 118276 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 424 323 388 52 195 289 487 335 340 489 99 151 193 15 199 463 143 449 244 331 451 337 459 175 123 267 256 230 207 473 415 167 48 315 405 138 309 407 291 373 194 453 158 249 379 240 177 140 235 429 24 263 324 6 301 203 400 292 391 160 75 432 311 238 446 259 221 219 341 393 233 169 180 248 152 260 398 36 91 146 313 325 371 321 273 312 381 234 268 458 254 288 257 34 300 262 418 130 406 50 317 470 456 445 327 290 447 342 163 287 105 2 285 72 483 385 386 96 187 271 401 417 150 469 89 94 19 481 322 71 425 145 122 363 282 476 378 30 431 366 330 402 128 403 56 106 353 284 255 475 339 490 232 223 482 134 231 408 182 90 343 76 237 395 100 202 346 428 168 299 29 390 114 355 328 457 112 439 251 493 38 419 220 205 293 27 170 11 245 332 316 361 247 455 411 113 107 161 226 200 21 159 118 307 214 241 172 380 47 250 117 471 442 280 101 441 426 480 141 354 178 305 265 338 155 215 420 78 108 348 188 31 103 22 443 362 427 64 350 217 65 165 478 8 148 298 314 83 196 356 370 166 376 14 374 201 86 276 222 318 372 264 364 225 369 486 412 192 252 124 44 28 212 32 450 414 468 198 258 63 132 85 492 422 239 210 368 495 126 49 261 360 77 347 308 465 174 253 82 357 62 409 54 436 416 20 454 399 92 139 171 444 7 466 462 389 190 227 55 278 1 129 491 485 383 116 137 17 452 109 279 176 68 119 306 295 3 477 333 387 479 272 95 121 304 162 303 173 229 345 191 104 211 319 384 474 281 60 149 66 359 435 5 185 367 297 74 80 228 51 488 98 79 270 16 396 438 484 189 46 156 164 43 209 334 58 377 39 186 37 423 41 464 81 410 69 433 53 127 472 365 437 197 13 275 115 10 102 84 153 213 397 12 302 344 296 147 336 125 467 218 45 57 157 23 421 135 181 67 224 110 392 35 144 246 120 351 73 329 40 93 294 243 404 88 236 111 286 358 9 154 183 349 18 440 208 142 59 216 70 61 461 375 430 310 25 269 136 382 460 448 184 179 413 283 277 26 206 131 33 326 266 242 394 352 204 97 42 434 133 87 320 494 274 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.46 10 0.36 11 0.57 15 0.23 16 0.66 17 0.23 2 -0.57 3 -0.65 31 0.37 32 0.36 33 0.36 36 0.5 4 -0.57 5 -0.73 6 -0.99 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 3 3 4 16 anion 3 8 12 13 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001CE0400000004 > <PUBCHEM_MMFF94_ENERGY> 23.9223 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.731 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18342179964047215958 11132069 177 17914058848127152426 12173636 292 18410011001318469671 14123255 52 18193555563048976713 14178342 30 18187083949023660498 14466204 15 17328577328740640504 17134986 127 17979072687367604069 1741750 31 18337388232338836609 18186145 218 17983866583755604201 20621476 13 17326321130870680573 20645477 56 18341624680647419307 20671657 1 17473541353105438965 21524375 3 17827081710523930049 22182937 141 18341337699691862737 23402539 116 18124023796022451742 23557571 272 18338529632540083462 3187 122 18120076532283483393 6049 1 18128843917675323310 621550 34 18129111176136477007 6913067 236 17772458234327310342 7808743 9 18261691289320986596 81228 2 18188507851310581875 84936 182 17618783557532019817 90316 7 18194401327818773843 9925002 15 16834869644138294646 > <PUBCHEM_SHAPE_MULTIPOLES> 326.13 7.44 4.43 1.09 3.06 2 -0.13 5.71 1.06 -5.28 -0.11 0.8 -0.37 1.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 605.065 > <PUBCHEM_SHAPE_VOLUME> 206.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB111962 (Leucyl-Methionine)
