Toggle navigation
BMDB
Browse
Metabolites
Biospecimens
Classes
Pathways
Proteins
Reactions
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About the Bovine Metabolome Database
Citing the BMDB
Wishart Research Group
TMIC Wishart Node
Contact Us
metabolites
pathways
proteins
reactions
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for BMDB0063901 (Hydroxyprolyl-Glutamate)
61161456 -OEChem-12252223133D 34 34 0 1 0 0 0 0 0999 V2000 4.7928 -0.7977 -0.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 0.4807 -1.8216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 -3.2470 -0.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 -2.3866 1.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5823 1.8590 1.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4860 1.7343 -0.8625 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 1.6112 -0.4642 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0729 -0.3734 0.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 0.8714 0.3320 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8621 -0.2114 1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 0.0646 0.7905 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3438 1.4969 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0814 0.3117 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 -0.9887 -0.6238 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2267 -0.0355 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8901 0.4697 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 -2.2558 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0620 1.3965 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 1.5514 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 -0.0863 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5756 -1.2303 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9706 -0.0748 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 2.2029 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 1.7131 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 2.5869 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 -1.2877 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 -0.4181 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9903 -0.5444 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9002 0.8310 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7388 -1.7089 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 1.0146 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2629 -0.3790 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0392 -4.0614 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3307 2.4746 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 30 1 0 0 0 0 2 13 2 0 0 0 0 3 17 1 0 0 0 0 3 33 1 0 0 0 0 4 17 2 0 0 0 0 5 18 1 0 0 0 0 5 34 1 0 0 0 0 6 18 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61161456 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 194 410 253 263 193 359 415 86 139 340 231 288 266 22 181 243 129 72 347 427 202 125 36 437 23 165 69 368 383 148 421 156 386 119 390 188 65 352 67 28 250 426 222 114 95 389 201 354 13 77 300 257 393 242 422 373 337 332 115 111 173 233 219 141 436 227 324 185 434 298 120 142 101 350 66 408 295 11 272 291 364 355 167 163 107 214 42 363 186 102 196 78 333 432 273 133 279 50 296 160 215 290 179 320 433 270 170 302 356 94 275 200 45 211 369 178 118 99 100 92 351 252 112 330 35 339 361 192 49 64 376 405 184 312 313 240 220 150 391 360 130 438 375 414 132 212 254 431 31 362 287 151 121 259 19 168 349 53 419 198 218 371 76 68 399 284 190 334 326 20 14 37 44 225 176 236 84 71 246 377 172 407 6 423 258 106 346 309 61 310 39 370 417 372 297 289 159 164 80 153 97 191 238 314 306 213 116 366 245 210 345 382 268 251 162 174 138 75 90 127 143 278 155 4 154 32 269 305 280 341 187 394 5 182 1 205 301 276 140 169 204 412 353 18 255 400 59 293 331 325 123 224 195 367 197 396 424 91 261 398 58 46 16 199 244 83 239 81 416 12 235 41 135 411 207 429 74 216 180 321 374 409 401 183 336 27 146 189 122 108 98 96 292 435 381 223 344 29 24 158 277 413 232 137 315 175 385 33 144 299 357 82 89 418 378 57 303 237 166 319 420 304 88 226 380 271 131 342 117 274 229 327 397 228 3 79 21 30 384 40 85 73 60 147 358 128 171 110 55 264 161 177 87 217 365 294 17 404 63 230 430 109 265 285 387 221 51 136 26 203 406 317 8 145 260 286 241 248 267 10 425 52 262 402 124 379 392 25 209 105 47 318 428 247 7 322 38 152 206 54 311 256 249 149 282 15 208 104 323 126 403 395 48 338 335 328 283 343 157 281 308 348 43 388 329 103 234 9 93 70 62 307 134 34 56 316 113 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.68 11 0.28 12 0.27 13 0.57 14 0.36 16 0.06 17 0.66 18 0.66 2 -0.57 25 0.36 27 0.37 3 -0.65 30 0.4 33 0.5 34 0.5 4 -0.57 5 -0.65 6 -0.57 7 -0.9 8 -0.73 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 3 3 4 17 anion 3 5 6 18 anion 5 7 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 03A53FF000000002 > <PUBCHEM_MMFF94_ENERGY> 26.6301 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.092 > <PUBCHEM_SHAPE_FINGERPRINT> 11405975 8 18409724097777221640 124424 183 17775565351492837840 12500047 106 18342451577879358746 12633257 1 18262501638159342202 13583140 156 17345463967981260090 13675066 3 17748827410195608724 14289901 80 18052815042641442552 14445660 50 18188204411871074028 1741750 31 18342742922754121619 204376 136 18410573955761978305 20681677 155 18333167276351759090 21033648 29 18189033357323151973 21524375 3 18411415090689106839 21731228 192 18334861593547245587 23402539 116 18060128830454038853 23500284 214 18272094902670585849 23503953 91 18335688477931369032 23559900 14 18202287983597441462 23598291 2 17677901303927486054 298252 57 17274814728058063831 474 4 18270399382826201521 474229 33 18410575111419618659 5104073 3 18188759682802954480 59755656 520 18411694371022146551 6992083 37 17894907481437272359 81228 2 18120383313629209007 > <PUBCHEM_SHAPE_MULTIPOLES> 325.25 9.55 2.49 1.2 2.1 1.79 0.03 -5.66 -1.75 -2.65 -0.17 -0.29 -0.04 -0.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 653.359 > <PUBCHEM_SHAPE_VOLUME> 190.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0063901 (Hydroxyprolyl-Glutamate)
