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Showing structure for BMDB0062575 (Pro-Pro-Phe)
18223681 -OEChem-12262200353D 51 53 0 1 0 0 0 0 0999 V2000 1.6709 0.4452 1.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4094 -1.1175 -1.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9718 -2.5876 0.4341 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2013 -1.0583 -0.6885 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 -1.6762 0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 0.6568 1.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 -1.1344 0.4965 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3901 -2.0881 0.6592 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3656 -3.6007 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 -0.2614 0.0648 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3671 -2.7669 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 -3.8256 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 -0.4531 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7798 0.4149 -1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4403 1.7553 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2091 1.5002 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 -1.4043 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9337 -0.4607 -0.0954 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2832 0.8228 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1461 -1.3785 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3627 1.9735 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 2.1714 1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6749 2.8385 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 3.2343 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 3.9013 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6614 4.0991 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 -1.7952 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6357 -4.0078 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 -4.0910 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2481 -1.1955 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 -3.1456 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7885 -2.4191 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 -3.6485 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 -4.8390 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4257 -0.1774 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8165 0.5479 -1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6733 2.5232 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0852 2.0819 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4425 2.4261 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1436 0.9648 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7818 0.1498 1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 -1.4585 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6931 -0.2305 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 0.6411 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 1.1368 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 1.5058 1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5765 2.6933 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7765 -3.1450 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5562 3.3881 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 4.5744 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 4.9263 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 2 0 0 0 0 3 20 1 0 0 0 0 3 48 1 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 41 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18223681 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 319 172 196 9 111 139 257 107 53 384 21 363 262 99 277 199 47 124 91 388 123 128 109 194 288 338 347 183 132 415 133 317 367 295 412 332 409 108 171 346 396 94 27 70 371 32 178 64 136 197 97 280 352 274 209 364 30 75 135 115 251 88 293 312 35 398 259 419 407 395 330 411 191 50 44 306 282 10 248 366 360 148 285 247 254 13 408 106 369 340 11 98 256 402 323 426 92 276 315 266 25 23 349 375 416 161 116 165 345 82 190 210 207 355 214 145 170 168 435 322 342 104 291 134 206 305 5 432 173 203 33 175 436 353 392 95 68 80 249 299 15 177 102 404 380 421 414 180 158 228 406 286 219 394 51 89 189 275 74 181 245 354 153 344 66 141 186 225 387 331 335 187 287 393 422 378 6 425 46 72 76 28 169 381 216 264 195 200 389 373 383 336 224 434 60 307 112 385 329 357 110 127 362 4 281 377 316 211 233 131 237 150 423 14 260 7 67 350 157 129 85 144 368 156 325 192 36 397 300 57 22 343 370 417 52 290 122 174 38 176 163 231 252 314 218 48 309 151 427 359 54 2 166 250 235 243 261 376 213 327 311 146 263 126 328 379 120 152 296 386 101 65 238 34 418 86 400 241 334 149 321 298 339 324 268 223 222 69 55 96 405 341 304 358 24 90 253 205 185 83 18 246 284 236 226 154 179 184 37 130 201 113 61 140 382 164 258 16 160 118 270 119 232 17 240 43 114 420 424 8 234 159 242 42 410 202 301 93 137 142 326 289 138 63 272 3 428 29 297 302 71 84 77 269 333 356 273 147 162 401 198 20 56 227 167 308 433 351 41 40 279 267 337 320 244 294 403 103 204 12 271 361 39 220 193 121 62 372 431 19 212 143 399 230 117 390 430 58 182 31 81 59 365 87 105 45 217 292 73 79 188 283 49 255 26 78 318 125 100 239 429 313 221 413 391 229 310 348 155 374 208 265 215 303 278 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.57 10 0.33 11 0.3 13 0.57 16 0.27 17 0.57 18 0.36 19 0.14 2 -0.57 20 0.66 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 4 -0.57 41 0.36 42 0.37 46 0.15 47 0.15 48 0.5 49 0.15 5 -0.66 50 0.15 51 0.15 6 -0.9 7 -0.73 8 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 7 donor 3 3 4 20 anion 5 5 8 9 11 12 rings 5 6 10 14 15 16 rings 6 21 22 23 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 0116124100000001 > <PUBCHEM_MMFF94_ENERGY> 55.3165 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.882 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18410855434369258357 10670039 82 18336559274134733100 10675989 125 17973430015685951127 10871710 139 18410860983704440245 1100329 8 17978230783488666931 12788726 201 18337402646539680732 13402501 40 18128531759806002960 13690498 29 17983875388581792191 13911987 19 18263078980152787351 14223421 5 18267304235623296847 14363568 33 17976270354420009545 14787075 74 18188770690271617155 14790565 3 18267876145164088033 15575132 122 18259707821667840860 17492 54 18116439326079998532 19591789 44 18340486780533607288 20642791 178 18117571828016239477 20715895 44 17754718443548326773 20775438 99 17620144856280501701 20905425 154 18199189494656772831 21049683 271 18116716421218300095 2132832 1 17900795198864364075 21857420 4 15473899614312383622 22113638 7 18050285061584722988 22393880 68 18196660601239486190 22749437 52 18121776128246737136 23558518 356 18118122472228676154 23559900 14 17981598265234038970 350125 39 18122634850858785722 469060 322 18337684099650996273 6287921 2 18191320290210963548 9981440 41 18334575724529107826 > <PUBCHEM_SHAPE_MULTIPOLES> 496.65 8.63 5.52 1.1 2.9 0.89 -0.09 1.47 -0.89 -1.79 -0.68 0.3 0.31 0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 1046.934 > <PUBCHEM_SHAPE_VOLUME> 279.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062575 (Pro-Pro-Phe)
