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 BMDB0000594 (Glutamylphenylalanine)
111299 -OEChem-09232116273D 39 39 0 1 0 0 0 0 0999 V2000 0.0949 0.9025 -1.8482 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8759 3.4965 0.8896 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8634 3.0117 -0.0722 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 -0.0256 1.9567 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -1.5401 0.4168 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 1.2041 0.2874 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 0.5312 -1.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 1.2958 -0.0895 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9922 0.2107 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7488 0.7350 -0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6106 0.9454 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1313 0.7378 -0.2993 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2510 1.0132 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5118 -1.1874 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 2.6711 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 -1.8601 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 -1.7724 1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4004 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 -3.1517 -1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 -3.0640 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 -3.7535 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 1.1821 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0482 0.3032 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 0.3652 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 1.5236 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 -0.2154 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7659 1.8788 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5743 0.1211 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 1.6875 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5309 1.3235 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7792 -1.3984 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 -1.2461 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9700 -0.3249 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 1.2861 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9905 -3.6884 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3663 -3.5327 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2837 -4.7590 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2841 4.3683 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 -0.7688 2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 1 0 0 0 0 2 38 1 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 39 1 0 0 0 0 5 18 2 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 18 1 0 0 0 0 12 29 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 17 32 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 111299 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 126 106 85 140 168 170 192 154 104 46 201 29 120 71 84 61 131 6 117 183 72 194 153 36 162 127 144 23 138 34 160 63 41 75 95 196 175 57 69 134 13 115 180 54 30 91 119 103 130 92 198 45 37 2 135 208 97 139 70 48 157 9 186 16 197 203 24 107 8 146 96 207 66 167 166 68 53 35 94 3 52 58 50 176 145 82 184 179 137 105 44 79 39 164 87 112 193 98 62 209 161 89 111 26 148 185 123 10 204 47 81 22 38 109 129 31 205 121 93 77 169 51 206 27 159 132 19 200 17 14 80 173 67 88 59 60 42 158 11 191 187 33 152 83 142 43 182 64 156 188 165 133 147 118 20 25 32 122 12 86 65 49 110 190 28 125 4 171 202 99 149 124 55 177 195 78 151 76 181 141 174 56 150 143 5 136 108 113 178 199 74 40 102 155 73 18 100 189 172 114 90 163 128 15 21 116 101 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.57 11 0.06 12 0.33 13 0.57 14 -0.14 15 0.66 16 -0.15 17 -0.15 18 0.66 19 -0.15 2 -0.65 20 -0.15 21 -0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.36 34 0.36 35 0.15 36 0.15 37 0.15 38 0.5 39 0.5 4 -0.65 5 -0.57 6 -0.73 7 -0.99 8 0.36 9 0.14 > <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 3 2 3 15 anion 3 4 5 18 anion 6 14 16 17 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001B2C300000001 > <PUBCHEM_MMFF94_ENERGY> 36.5784 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.942 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17917993880115500292 10616163 171 18337399339372528214 11552529 35 18411698820376019964 12500047 106 18411702045654067260 12523318 42 18342444976693797968 12553582 1 18193282011996731586 12633257 1 17916886710286547657 12788726 201 18337396044763002691 13004483 165 18125713737078358279 13583140 156 17703777125087559816 13631057 29 18120098531522100612 14081887 123 18342165717835874362 14251757 5 18339091470355249432 16752209 62 18336536183662503715 17913733 40 17910974448072224457 20554085 129 17983273960016027945 20602899 9 18045472306233106173 212916 134 18197486333881602553 21452121 199 17906730658767226429 23559900 14 18196366133675871264 23598288 3 18044403684036522029 23728640 28 18409172112490522875 257057 1 17980762963315252765 3027735 51 18342449340328537599 463206 1 17687182410475028290 532947 4 17692534412129230479 5924683 9 18341885329311919778 9862522 239 18042962073963475037 > <PUBCHEM_SHAPE_MULTIPOLES> 392.86 8.73 4.33 1.29 13.75 0.16 0.02 0.86 0.07 -6.41 -0.28 0.7 0.22 -1.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 801.283 > <PUBCHEM_SHAPE_VOLUME> 225 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0000594 (Glutamylphenylalanine)
