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 BMDB0064074 (Threonylglutamic acid)
7020163 -OEChem-12282219013D 33 32 0 1 0 0 0 0 0999 V2000 3.2423 -0.9696 -1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 0.8824 1.6909 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5941 -3.0077 0.8359 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 -2.6284 -0.9863 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4169 1.3836 -1.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1938 1.5780 0.7785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 -0.2189 -0.0868 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7954 2.5227 -0.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 -0.8744 0.6851 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4147 1.1802 -0.5352 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8113 -0.0234 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 0.2842 -0.7161 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4294 0.6189 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 0.3091 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4535 0.0380 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7853 -2.2349 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7774 1.1602 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 -1.0574 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 1.2717 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 0.9176 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5152 -0.5381 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3145 0.7457 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 -0.3726 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -0.6193 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8661 0.8540 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3166 -0.6013 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8281 0.9654 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 -0.4999 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4852 2.9102 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 2.4836 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0424 -1.5017 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 -3.8943 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2292 1.9200 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 31 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 32 1 0 0 0 0 4 16 2 0 0 0 0 5 17 1 0 0 0 0 5 33 1 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 12 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 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 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7020163 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 217 98 113 209 91 112 19 124 237 210 166 21 200 173 191 108 214 144 107 233 14 127 204 128 177 199 220 57 148 243 60 47 38 256 150 52 25 176 122 172 39 116 105 222 254 179 97 157 83 247 70 96 126 151 86 74 62 73 203 207 240 125 212 18 205 253 92 119 103 170 198 106 75 245 58 226 246 235 154 183 228 118 8 181 184 63 129 53 195 225 131 29 167 90 94 120 238 28 202 251 104 27 250 89 22 140 59 159 231 193 216 12 174 133 163 158 149 24 36 64 152 45 88 135 49 236 20 234 42 101 37 221 189 76 11 145 109 82 136 85 252 48 211 72 232 188 34 84 123 15 229 40 99 130 244 114 155 71 31 111 169 185 69 121 219 227 102 78 33 117 215 248 77 66 67 143 13 56 161 206 194 213 110 160 50 16 79 182 196 165 68 132 6 249 186 2 180 197 100 230 218 30 242 138 17 134 41 153 141 9 241 46 26 93 44 164 192 3 147 239 61 32 87 139 168 255 178 156 187 95 35 137 201 43 115 190 10 54 223 175 5 146 171 23 65 7 224 4 162 80 208 51 81 142 55 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.68 10 0.33 12 0.28 13 0.57 14 0.06 16 0.66 17 0.66 2 -0.57 23 0.37 29 0.36 3 -0.65 30 0.36 31 0.4 32 0.5 33 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> 12 1 1 acceptor 1 1 donor 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 3 4 16 anion 3 5 6 17 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 2 > <PUBCHEM_CONFORMER_ID> 006B1E8300000001 > <PUBCHEM_MMFF94_ENERGY> 21.7627 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.017 > <PUBCHEM_SHAPE_FINGERPRINT> 10922049 32 18334863801076085163 12500047 106 18340485672774552854 13544653 18 10159696884999701777 13931106 250 17416397873540838654 14251751 93 18335986445271389891 15099037 51 18408608028765695670 15279308 100 18409454708374322940 15375358 24 17917709124042017584 17134986 127 18335414660353572901 1741750 31 18411134783453065913 18186145 218 18341330020242636953 20645476 183 18187358848426559771 20645477 56 18265900331131718057 20645477 70 17417545682544687406 20671657 53 14692568814652337497 21069387 34 16702034041062023844 21524375 3 18409443679077817139 22218785 32 18411979144111558735 231179 274 17895755097649644973 23402539 116 18201714037800099156 23557571 272 18194412318919860372 23558518 356 17971475353761047378 23559900 14 18273501182975665072 25 1 18270123409576035379 3060560 45 18338507543644534613 3084891 72 18342457002222567712 31174 14 11674882225304330054 58051976 100 18335144245123598542 633830 44 18272935977653132773 6430166 295 18260545610809702768 74978 22 18337673126204525368 7832392 63 18115306807992497884 81228 2 17905317778178763619 81539 233 18115582622339247855 9882013 296 11674883294413803645 > <PUBCHEM_SHAPE_MULTIPOLES> 304.67 7.97 2.58 1.19 0.84 1.66 0.02 -4.77 -1.4 1.21 -0.12 0.06 -0.03 0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 592.16 > <PUBCHEM_SHAPE_VOLUME> 182.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0064074 (Threonylglutamic acid)
