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 BMDB0063856 (Glutaminylleucine)
44232492 -OEChem-12232223303D 39 38 0 1 0 0 0 0 0999 V2000 0.7096 0.3828 1.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 -2.1660 -1.4146 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2684 -2.6704 0.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5075 0.6190 0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 -0.1468 -0.2841 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8227 2.3747 -0.9955 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3136 -1.6691 0.3509 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 0.2674 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3927 1.2843 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7865 -0.7604 0.5352 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2940 0.9973 -0.8400 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7774 1.0089 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1516 0.5276 -1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3249 2.3030 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 0.3786 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 -1.9429 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 -0.3922 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8264 -0.3960 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -0.2559 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2672 0.8500 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5799 1.8489 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 -1.2062 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1744 0.4543 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9379 -0.0806 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 1.6039 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 1.5075 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8617 -0.1920 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7205 1.2258 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4693 0.0055 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 1.8104 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7962 2.8654 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7007 3.0211 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8193 -0.8970 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 -0.9967 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1321 2.3704 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 2.8507 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 -2.9494 -1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7303 -2.4947 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2853 -1.8222 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 1 0 0 0 0 2 37 1 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 18 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 12 26 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 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44232492 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 168 55 227 138 20 58 52 94 237 220 76 192 107 190 103 249 184 50 164 120 73 232 83 183 235 7 219 149 163 248 131 236 238 179 12 213 78 31 127 181 228 130 141 182 196 99 176 167 205 188 173 37 166 197 175 211 189 6 198 66 246 242 60 71 187 61 170 202 92 250 123 43 180 172 137 223 165 53 21 97 200 104 85 122 207 206 54 102 174 118 257 70 177 234 247 146 110 16 251 233 201 48 158 25 100 96 47 243 42 231 64 91 68 160 65 199 36 119 224 114 194 171 117 108 159 72 79 126 254 256 109 212 121 185 218 133 230 105 152 136 26 129 151 62 162 244 39 241 217 87 153 157 225 81 67 22 154 147 226 32 77 63 56 125 155 115 10 49 222 195 140 17 46 69 23 98 252 5 112 8 148 209 161 82 44 191 221 75 29 239 28 208 111 40 24 80 245 186 135 93 259 156 59 169 204 45 4 74 51 139 210 193 106 116 142 84 86 34 33 144 215 89 101 124 88 3 57 253 214 134 216 35 145 203 13 255 27 229 15 41 143 9 178 38 11 19 240 128 150 14 258 132 95 30 113 90 2 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.57 10 0.36 11 0.33 15 0.57 16 0.66 17 0.06 18 0.57 2 -0.65 24 0.37 3 -0.57 35 0.36 36 0.36 37 0.5 38 0.37 39 0.37 4 -0.57 5 -0.73 6 -0.99 7 -0.8 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 3 2 3 16 anion 3 9 13 14 hydrophobe > <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> 4 > <PUBCHEM_CONFORMER_ID> 02A2EF2C00000001 > <PUBCHEM_MMFF94_ENERGY> 25.5961 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.808 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18408884057476377330 11405975 8 18411138060734827736 12346177 29 18342173392705172135 124424 183 17632857525067590776 12500047 106 18201998815532378691 13167823 11 18410575128193260490 13583140 156 17560510819965083872 13675066 3 17967822651811788384 14251751 93 18335425677214037499 14787075 74 9799107648486888428 15375358 24 17775289326734699974 17492 89 18191589863559561618 17834072 8 17967533432940237436 19141452 34 18409168783779845022 19489759 90 17418089875954128504 200 152 11312048834230835505 20281475 54 18261113002260279916 22485316 2 18409448094509769922 23402539 116 18130220463436918261 23559900 14 18130790041004360208 23598291 2 18187652465159583260 26918003 58 18131068208771837386 312423 11 17823993418263033253 34934 24 18261672580226569346 4214541 1 18410857672147257992 474229 33 10735862968197853100 5104073 3 18409164437700255656 53777708 50 18190755325638643029 5486654 2 9871451119943511441 559249 180 18411415072939973618 573450 72 18410290324358328882 58051976 100 18408605893861195911 633830 44 16732986457220062140 6992083 37 18335714835829289725 > <PUBCHEM_SHAPE_MULTIPOLES> 332.01 10.72 2.39 1.08 11.62 0.76 0.04 0.06 -1.08 -2.43 0.27 -0.58 -0.06 -0.81 > <PUBCHEM_SHAPE_SELFOVERLAP> 639.775 > <PUBCHEM_SHAPE_VOLUME> 200.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0063856 (Glutaminylleucine)
