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 BMDB0063832 (Cysteinyl-Glutamate)
18218194 -OEChem-12252222003D 30 29 0 1 0 0 0 0 0999 V2000 -4.8707 0.4323 0.3292 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 3.1196 0.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9018 -0.3757 1.5529 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 2.5941 -1.4183 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1317 -1.7452 -1.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 -1.6138 1.1732 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 0.3968 -0.2726 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 -2.2466 -0.9643 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3305 1.0708 0.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5100 0.1538 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -0.4078 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 -0.9413 -0.6723 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7435 -0.2814 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7272 2.3118 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0913 -1.1516 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4376 -1.3158 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 1.4191 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2098 0.7002 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 -0.6877 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 0.3914 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7118 0.4188 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 -0.9868 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 -0.3497 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0811 -1.7792 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7260 -1.6458 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0173 -2.8038 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 -2.1246 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 3.9308 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0343 -0.0852 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8859 -2.3197 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 29 1 0 0 0 0 2 14 1 0 0 0 0 2 28 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 16 1 0 0 0 0 5 30 1 0 0 0 0 6 16 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18218194 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 338 381 108 282 326 238 376 16 50 407 243 176 86 166 257 215 139 226 279 190 80 362 313 110 171 17 51 261 392 164 111 207 131 26 383 419 228 405 255 409 87 101 417 194 45 220 62 151 40 372 198 406 237 397 335 122 272 39 251 318 373 64 363 160 324 271 52 309 292 325 90 83 130 152 400 270 106 57 65 230 102 121 293 191 352 331 112 205 2 310 221 304 365 105 184 136 301 410 328 320 75 227 126 350 15 359 214 114 288 378 314 322 329 77 234 262 37 380 129 253 185 247 386 55 135 155 200 343 332 388 132 305 374 212 44 403 42 311 88 296 308 256 401 73 36 23 307 277 312 278 321 31 66 415 71 174 404 28 41 280 18 177 162 134 248 145 182 294 125 369 209 142 387 208 138 188 24 361 229 201 161 54 181 421 173 355 163 346 193 353 265 148 283 323 175 46 241 210 290 113 85 246 351 315 98 412 144 33 100 259 120 204 420 32 231 107 408 330 413 72 269 183 63 6 316 347 29 116 27 327 276 306 158 74 61 19 395 344 96 268 302 21 128 319 84 382 149 118 7 368 394 370 340 22 235 156 38 218 25 3 232 213 103 252 342 289 334 78 206 240 358 124 91 99 69 217 224 133 4 245 13 178 115 47 127 89 79 211 266 336 203 298 35 97 284 159 341 402 422 109 146 12 287 396 104 56 356 418 82 389 337 11 339 345 333 317 70 76 275 202 195 30 94 143 348 49 364 349 48 187 68 286 244 137 222 379 95 223 119 357 59 391 153 390 385 236 199 53 219 140 180 233 170 377 147 20 281 263 34 167 274 393 43 179 225 366 58 367 264 141 93 117 9 169 60 297 165 81 249 398 295 92 239 157 416 186 216 5 354 303 14 254 10 300 123 285 414 375 260 8 168 360 384 172 250 411 197 399 299 371 196 150 192 67 273 267 154 189 242 258 291 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.41 11 0.06 12 0.33 13 0.57 14 0.66 15 0.23 16 0.66 2 -0.65 20 0.37 26 0.36 27 0.36 28 0.5 29 0.18 3 -0.57 30 0.5 4 -0.57 5 -0.65 6 -0.57 7 -0.73 8 -0.99 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 3 2 4 14 anion 3 5 6 16 anion > <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> 0115FCD200000001 > <PUBCHEM_MMFF94_ENERGY> 21.1189 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.865 > <PUBCHEM_SHAPE_FINGERPRINT> 12553582 1 18337947905232685146 12841375 25 18410292497659123276 15442244 35 18412826897863170369 17834072 8 18411132499152696695 1813 80 18339090306350715910 18186145 218 17895182355713821891 18511873 20 18343020004200964531 20339313 130 18408886264978446905 20361792 2 18408602556724354190 20645477 70 18265886042229256799 20671657 53 18334571347703880659 20711985 344 18043521716607371280 20871998 22 18409719664991501600 20871999 31 18114744815442009980 21069387 34 17560503093424218813 21296965 67 18409446951621298680 23419403 2 17843088520723223968 23532345 12 18202285810180277323 23557571 272 18339919304380695896 23598291 2 18340480188101582575 7364860 26 18197214956520424632 81228 2 18118973481728892168 > <PUBCHEM_SHAPE_MULTIPOLES> 293.81 7.93 2.74 1.12 3.12 1.89 -0.05 -4.88 -0.26 -1.89 0.69 -0.2 -0.05 -0.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 559.633 > <PUBCHEM_SHAPE_VOLUME> 181.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0063832 (Cysteinyl-Glutamate)
