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 BMDB0064041 (Prolyl-Methionine)
5233577 -OEChem-09042101473D 34 34 0 1 0 0 0 0 0999 V2000 -3.2198 2.5298 -0.7560 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4709 -0.8129 -1.6216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 -2.0833 1.6434 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -2.4384 -0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 1.2387 0.5162 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -0.7458 0.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3319 -0.2237 0.5188 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7106 -0.6810 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4660 0.6072 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 1.6246 0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 -0.6306 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -1.1037 -0.4995 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8903 0.1393 -1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4028 1.0988 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 -1.9516 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 3.4327 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 -0.6121 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 -1.2079 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7192 -1.3501 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3598 0.8738 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5328 0.5227 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 2.6494 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 1.5405 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8060 1.6184 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8948 -1.7452 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 -0.5455 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7343 -0.1892 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 0.6688 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5717 1.4597 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1244 0.5961 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3865 -2.6139 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 4.3574 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2926 2.8338 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 3.6907 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 11 2 0 0 0 0 3 15 1 0 0 0 0 3 31 1 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5233577 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 257 310 68 282 232 354 45 345 137 191 27 152 324 347 269 230 201 18 322 104 280 394 114 44 374 356 372 338 2 272 66 258 171 353 74 249 266 4 283 271 132 225 341 175 302 325 277 260 248 160 109 381 73 219 319 81 358 320 364 351 297 281 385 38 22 145 29 213 362 113 210 300 167 60 180 58 340 149 205 368 365 13 120 187 346 332 263 96 343 290 226 17 19 77 335 57 393 194 355 318 190 151 82 157 177 142 308 380 386 154 314 327 295 153 176 384 375 333 11 312 299 359 21 163 313 148 315 33 326 275 357 241 291 50 107 14 159 179 207 328 349 251 62 306 197 243 144 59 193 212 196 235 12 92 122 373 285 363 127 215 239 37 376 311 238 369 25 240 166 28 360 170 382 234 305 209 52 133 348 186 298 309 279 178 69 350 135 303 169 208 254 98 184 370 35 267 131 36 221 286 378 323 268 128 15 237 256 262 42 388 265 162 34 222 342 259 115 105 366 334 108 41 26 392 164 192 173 223 99 112 20 47 245 83 165 5 261 124 101 79 317 85 117 217 367 10 270 284 76 292 390 242 274 377 174 146 216 54 93 143 125 70 161 391 330 100 247 361 31 331 65 231 206 43 387 198 16 371 301 264 30 203 344 273 276 227 329 88 97 294 123 90 129 220 189 379 316 40 95 339 138 321 211 336 63 39 185 118 181 204 228 49 32 80 188 287 383 250 389 64 293 84 23 121 78 147 278 102 304 86 61 156 289 71 56 9 24 116 89 182 94 3 352 55 7 91 87 136 307 72 202 255 130 150 246 200 119 158 168 229 253 139 183 195 110 53 134 51 252 233 141 214 140 126 155 337 75 288 236 8 172 6 199 296 218 111 103 224 67 106 48 244 46 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.46 10 0.27 11 0.57 12 0.36 14 0.23 15 0.66 16 0.23 2 -0.57 24 0.36 26 0.37 3 -0.65 31 0.5 4 -0.57 5 -0.9 6 -0.73 7 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 3 3 4 15 anion 5 5 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 004FDBA900000001 > <PUBCHEM_MMFF94_ENERGY> 21.9818 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.731 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18117557546996675474 10608611 8 18341044198764141596 122479 349 18341329989956267965 12500047 106 18334572400218898382 12532896 13 18264490590216829311 12633257 1 18043231471613033570 12932764 1 17773872172437661590 13464514 151 18199468749330459910 13764800 53 18410015433466165057 14123255 52 18192990418351481941 14289901 80 18262796414628903330 15279308 16 18343299283985137454 15806764 133 18059033747185348156 1741750 31 18339637837329287897 17834072 32 18340486664474992768 20304884 271 18342733001042408521 20510252 161 18335414729252586187 20645477 56 18410017598182403869 20645477 70 17203052889863547318 21524375 3 18193550074164778997 22182937 141 18413389813288262713 2306618 200 18060142076085551323 23402539 116 18266166421878777727 23500284 214 18338800013832656513 23503958 25 18200024196213918320 23557571 272 18337675333622666775 23558518 356 18333454231332718967 25 1 18127124165499003653 5104073 3 18261944207539661664 6049 1 18129963237792404438 633830 44 17841148849500370397 81228 2 18187094974668887519 > <PUBCHEM_SHAPE_MULTIPOLES> 305.55 8.08 3.18 1.11 4.26 0.8 -0.03 5.45 0.48 -4.75 0.86 -0.31 -0.17 0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 588.464 > <PUBCHEM_SHAPE_VOLUME> 188.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0064041 (Prolyl-Methionine)
