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 BMDB0063963 (Leucyl-Glutamate)
5259589 -OEChem-12252222493D 38 37 0 1 0 0 0 0 0999 V2000 -1.0580 -1.3436 1.3189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 2.1449 -1.6291 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8466 2.9204 0.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 -0.3617 0.7419 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 -1.7826 -0.5652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 -2.7596 -0.9505 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5005 0.0278 -0.4698 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 -1.3098 -0.6168 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7947 -1.0288 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0729 0.4502 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 -0.8980 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 0.5791 0.1000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1252 1.3320 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9963 0.9723 1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 -0.3306 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1929 0.1417 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 2.0266 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3512 -0.7804 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 -0.8021 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6462 -1.4062 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7935 -1.6082 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0443 0.4994 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 0.5989 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3995 -3.3442 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2241 -3.0637 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5706 -2.9689 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4290 2.3500 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8557 0.9441 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1559 1.4015 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7557 0.2573 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3968 1.8571 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 1.3314 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 0.3145 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6774 -1.3556 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0425 -0.3896 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 1.1411 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 0.1735 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2483 -0.9563 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 17 1 0 0 0 0 3 17 2 0 0 0 0 4 18 1 0 0 0 0 4 38 1 0 0 0 0 5 18 2 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 11 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 13 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 M CHG 2 2 -1 6 1 M END > <PUBCHEM_COMPOUND_CID> 5259589 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 70 50 49 101 165 157 142 166 159 76 114 54 164 97 91 59 115 72 92 136 151 75 105 162 98 66 124 29 132 160 51 42 47 64 127 147 144 121 156 163 93 80 86 126 113 81 116 37 103 146 58 84 6 154 131 67 4 134 25 128 38 79 73 26 34 23 135 99 139 111 95 48 110 125 158 56 13 102 153 45 83 55 43 149 148 40 32 61 161 57 141 87 118 120 16 68 122 53 129 123 140 89 20 78 44 137 35 31 63 133 94 143 96 60 15 107 74 14 150 18 33 145 90 17 65 130 22 112 100 109 138 36 104 27 12 119 28 21 5 108 117 85 106 19 10 41 39 77 69 152 46 62 52 82 3 24 71 88 155 7 8 30 11 2 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 11 0.57 12 0.19 16 0.06 17 0.91 18 0.66 2 -0.9 24 0.45 25 0.45 26 0.45 3 -0.9 33 0.37 38 0.5 4 -0.65 5 -0.57 6 -0.85 7 -0.73 8 0.56 > <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 cation 1 6 donor 1 7 donor 3 10 13 14 hydrophobe 3 2 3 17 anion 3 4 5 18 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0050414500000001 > <PUBCHEM_MMFF94_ENERGY> 29.7285 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.934 > <PUBCHEM_SHAPE_FINGERPRINT> 124424 183 18333732412100752849 12788726 201 18263082111727238872 12916754 54 18262520428836538235 13583140 156 16844431903407105442 13675066 3 18408325505410854499 14004511 7 18342461439187528467 15099037 8 18125998510579630151 15442244 35 18412546547751029841 17041 49 18341057396903360085 17492 89 18196652023678807415 17834072 14 17274827930270579666 17834072 8 18335415734258849423 17980427 23 16917072156972370913 1813 80 18041006111618022692 18511873 20 18409733962874098969 19141452 34 18342455928544293942 192875 21 18202844357798138105 19489759 90 16917063326339839611 20600515 1 17988936560556976072 20671657 1 18189906498462082205 21501502 16 18266464402340388557 21524375 3 18408890629498610931 23402539 116 18261104154532899306 23493267 7 14056982915660922031 23532345 12 18342459274423719423 23557571 272 15841012025731998977 23559900 14 17989200469544246528 23598291 2 18265329684633825799 23622692 118 18056751259619648399 312423 11 18191033506839667631 314173 85 18410858729310398138 45790113 50 18117005583806876455 57003041 33 12031785846768370283 6992083 37 18412272735270171401 7164475 11 18053092106708248687 74978 22 18263368156026763211 81228 2 18119265973465346384 9981440 41 17330266680954407657 > <PUBCHEM_SHAPE_MULTIPOLES> 331.12 9.29 2.47 1.11 6.81 0.56 0.03 -2.53 1.04 -0.42 -0.61 -0.43 0.2 -0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 641.645 > <PUBCHEM_SHAPE_VOLUME> 199.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0063963 (Leucyl-Glutamate)
