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 BMDB0063848 (Glutaminylasparagine)
14767397 -OEChem-12232223393D 34 33 0 1 0 0 0 0 0999 V2000 0.1976 0.5427 1.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7156 -2.8964 1.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 -2.5773 -0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1436 0.3628 0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6501 1.4982 0.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8761 0.1704 -0.1848 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 3.0291 0.4638 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5764 -1.6327 -0.9275 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4898 0.9845 -1.6573 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9905 1.7119 -0.1264 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4780 1.3540 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8731 -0.7550 0.3024 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0850 0.7473 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -0.0344 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1789 -0.6843 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 -2.1464 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2967 -0.3787 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7905 0.7043 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7238 1.7459 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 1.3928 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0884 2.1057 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 -0.4864 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8495 0.3480 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 -0.8051 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 -0.0965 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9194 -1.3693 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0014 -1.0154 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 3.7260 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0578 3.0379 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5229 -1.9981 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8585 -2.2327 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9382 1.8852 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5942 0.3112 -2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 -3.8012 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 16 1 0 0 0 0 2 34 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 17 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 18 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14767397 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 318 266 133 295 11 106 210 165 125 81 94 57 330 231 270 315 149 276 46 179 127 325 126 118 14 200 258 61 153 107 92 272 284 244 71 201 145 221 288 321 51 305 310 85 209 317 121 137 238 199 294 176 239 188 255 4 277 163 98 323 269 316 117 95 233 87 50 261 38 301 300 190 213 260 215 147 223 313 34 273 41 120 136 40 158 285 326 83 226 9 254 303 20 214 132 312 140 35 292 47 90 191 139 247 331 282 202 166 104 297 64 171 162 168 70 93 309 245 135 234 146 298 124 240 37 225 187 138 253 63 164 271 44 193 320 232 156 175 7 211 251 207 141 186 77 296 256 311 242 32 119 60 181 182 289 252 161 206 264 227 8 283 24 114 69 235 208 194 189 222 58 72 304 314 134 42 286 185 169 290 177 49 29 263 183 228 43 217 184 203 75 172 329 293 229 82 155 56 178 142 167 205 243 67 84 154 262 151 17 257 130 16 89 88 306 53 110 103 131 150 180 116 111 279 45 324 230 101 196 287 322 195 148 113 274 192 281 36 241 52 280 216 48 105 10 250 267 97 55 31 59 328 174 268 302 224 327 144 79 170 115 91 78 157 99 86 275 13 333 74 159 108 308 128 160 173 6 319 212 218 123 307 143 237 129 12 25 66 152 80 332 15 102 19 299 96 65 249 109 23 33 204 62 22 197 68 30 18 5 219 3 28 73 112 248 27 278 100 265 2 39 198 236 246 26 220 54 122 259 76 21 291 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.57 10 0.33 12 0.36 13 0.57 14 0.06 15 0.06 16 0.66 17 0.57 18 0.57 2 -0.65 23 0.37 28 0.36 29 0.36 3 -0.57 30 0.37 31 0.37 32 0.37 33 0.37 34 0.5 4 -0.57 5 -0.57 6 -0.73 7 -0.99 8 -0.8 9 -0.8 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 donor 1 9 donor 3 2 3 16 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 8 > <PUBCHEM_CONFORMER_ID> 00E1552500000001 > <PUBCHEM_MMFF94_ENERGY> 27.8827 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.882 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17060342929361559050 12553582 1 18198086766715670492 12555020 224 18411135797002193726 12788726 201 18270962315642393760 13464514 151 18194964041965666813 13549 16 18410291406389393860 14115302 16 18260558822456127356 14251740 79 18199472056186804496 14251751 93 18334012826321086675 15099037 51 18408884027216076773 15375358 24 18202283615357153966 17834072 14 18272090509082468324 17834072 8 18335417945940387484 18186145 218 18411409623058868249 200 152 17275102816873076828 20645476 183 17749383784849414723 20645477 56 18191301791840066993 20645477 70 17917155004393832988 21069387 34 17775566476489582413 21521239 73 18058712677063385247 21652331 79 9007052449028505878 22218785 32 18335692850065346239 22802520 49 18121500425626490025 23402539 116 18201155451443922757 23559900 14 18341331180480081360 25 1 18337669720485246751 3084891 72 18410571743305201201 3084891 8 18192990409523975941 45790113 53 18124045786349589187 57005193 9 18342453734243254118 59755656 215 18334855014011139847 6138700 20 18268431231069196790 621550 34 17330840630529518025 74978 22 18337388373951658921 81228 2 17985571977977851848 9709674 26 18195522829547145439 9882013 296 12247684872320474056 > <PUBCHEM_SHAPE_MULTIPOLES> 321.16 8.65 2.74 1.11 5.25 0.77 -0.14 -0.08 3.3 -0.62 -0.49 -0.57 0.07 1.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 628.784 > <PUBCHEM_SHAPE_VOLUME> 190.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0063848 (Glutaminylasparagine)
