Toggle navigation
Browse
Foods
Compounds
Nutrients
Pathways
Search
ChemQuery Structure Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
Reports
Examples
About
About the FooDB
Other Databases
Database Schema
Foodb API
FAIR Compliance
Wishart Research Group
TMIC Wishart Node
Contact Us
foods
compounds
nutrients
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 FDB111926 (Histidyltyrosine)
515713 -OEChem-12282218293D 41 42 0 1 0 0 0 0 0999 V2000 -1.1267 -0.4585 1.4311 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5276 2.3930 -0.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 3.6442 0.4765 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1001 -1.8179 0.6367 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 0.1936 -0.5497 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 -2.8742 -0.5421 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8403 -0.9635 1.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1924 0.7022 -0.4025 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5730 1.3412 -0.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5562 -1.7537 -0.5711 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8658 1.6317 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 -2.1771 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 -0.6229 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9988 0.7085 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9202 -1.0694 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 2.5704 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 1.0669 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1661 -0.4802 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1305 -0.0600 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8970 0.2140 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2129 -1.3332 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0784 -0.9862 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5972 0.1310 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 1.1359 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -1.4398 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 1.5772 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 2.6646 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3104 -3.0255 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 -2.5220 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 0.0235 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2412 -2.6130 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0063 -3.6615 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7153 1.9979 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 -0.7597 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9592 -1.5641 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5965 0.1825 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 0.4956 1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 -2.2666 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4212 0.4558 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 3.2101 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5970 -1.4211 1.3727 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 40 1 0 0 0 0 3 16 2 0 0 0 0 4 22 1 0 0 0 0 4 41 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 30 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 15 1 0 0 0 0 7 23 1 0 0 0 0 7 35 1 0 0 0 0 8 19 1 0 0 0 0 8 23 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 515713 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 192 258 300 238 49 255 302 287 10 53 279 176 288 334 234 245 34 259 269 135 95 160 77 122 215 140 271 195 283 120 141 338 145 167 45 325 187 125 273 247 337 227 2 43 370 149 225 345 75 291 80 309 219 123 74 20 202 261 84 364 353 109 280 317 35 31 196 197 59 72 162 220 274 246 319 276 16 241 30 278 226 58 155 164 111 366 336 254 348 158 61 54 265 92 51 350 46 267 37 303 365 146 105 299 312 26 7 201 168 5 354 147 174 239 129 323 232 144 206 102 110 38 23 260 39 60 130 103 230 136 262 151 311 127 186 266 341 18 28 166 205 17 165 371 322 57 343 349 67 203 296 148 143 199 161 275 79 198 298 104 73 126 33 361 263 372 6 257 4 27 181 78 12 326 208 82 360 356 249 369 236 44 332 107 64 339 355 250 373 313 112 321 281 212 218 272 50 116 81 119 320 66 315 342 188 117 100 314 328 285 142 270 310 21 32 359 113 256 182 193 128 223 133 324 62 83 93 211 29 114 357 207 179 251 124 159 224 183 86 177 90 118 248 347 15 69 292 169 304 306 233 228 163 363 42 180 76 231 106 88 297 189 108 243 134 56 235 318 307 331 89 200 3 362 191 22 352 240 178 156 327 132 221 289 301 358 175 150 152 340 47 24 222 184 268 316 185 344 97 173 253 91 8 68 237 65 13 216 293 71 209 335 330 153 277 229 115 63 210 11 154 85 194 52 294 290 213 217 137 171 41 242 329 157 138 19 121 286 367 351 94 308 139 295 40 264 131 204 48 244 368 70 305 96 190 87 14 98 333 36 346 172 55 170 282 284 252 25 101 99 214 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.57 10 0.33 11 0.14 12 0.18 13 0.57 14 -0.14 15 -0.33 16 0.66 17 -0.15 18 -0.15 19 0.08 2 -0.65 20 -0.15 21 -0.15 22 0.08 23 0.04 3 -0.57 30 0.37 31 0.36 32 0.36 33 0.15 34 0.15 35 0.27 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.5 41 0.45 5 -0.73 6 -0.99 7 0.03 8 -0.57 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 3 2 3 16 anion 3 7 8 23 cation 5 7 8 15 19 23 rings 6 14 17 18 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 0007DE8100000001 > <PUBCHEM_MMFF94_ENERGY> 39.0003 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.957 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18044946907490353200 11265709 11 18409169913699434188 11646440 116 18271536350942861659 12403260 363 18127409175866827879 12422481 6 18125745425510384513 12553582 1 18267887110515547510 12760667 363 18410851032354730214 12788726 201 18337686247419590652 13004483 165 18410004438756225048 13533116 47 17489593325170296582 13862211 1 18410571790877019127 14466204 15 18413111641431312761 14528608 73 9007064543302983475 15042514 8 18265615390401469772 15099037 51 18409449206621644999 15885798 251 18409168830993070660 16752209 62 18187927240198457840 17349148 13 17702960230676274891 17492 89 17978791534545764555 17980427 23 17060072462001296353 1813 80 17530962522799732100 19141452 34 18273213140044789511 20832881 197 18261112976015696584 21250096 35 18411136982702999046 21279426 13 18264487295813305405 23402539 116 18273208703686080941 23559900 14 17988086694256265852 23845131 108 17334225532832061249 3004659 81 18186525414834456142 345986 75 18188192213847326224 34934 24 18268711791423127356 5104073 3 18269279126285145691 59755656 215 18337953363872088799 7226269 152 18407758123162128645 79837 15 17765722321306286408 8988823 20 17346593101734609168 > <PUBCHEM_SHAPE_MULTIPOLES> 429.93 12.47 2.91 1.02 0.76 1.37 0.07 -4.84 2.47 -0.02 -0.14 0.15 -0.07 0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 907.68 > <PUBCHEM_SHAPE_VOLUME> 241.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB111926 (Histidyltyrosine)
