Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
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 CHEM005932: 2-HEPTYL BUTYRATE
529496 -OEChem-10091915393D 35 34 0 1 0 0 0 0 0999 V2000 -0.9405 -0.4211 0.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 -0.9581 -0.5939 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -1.4830 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 -0.1539 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2961 -1.4641 -0.3236 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3598 -0.1847 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 1.1536 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 -2.7882 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 1.1381 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8092 0.8647 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 -0.2763 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3917 1.9848 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3403 2.5885 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 -1.6768 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 -2.2980 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 0.6664 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 0.0537 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -1.2670 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8718 -0.9843 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 -0.4181 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9767 1.3813 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 1.9579 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 -3.6293 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 -2.8581 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 -2.9557 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5964 0.9464 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9679 2.1040 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0565 0.3639 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 1.2599 1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 0.4565 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 2.7657 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 1.6034 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 3.4316 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 2.9595 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 1.8619 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 529496 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 30 407 74 42 397 33 349 10 147 146 369 402 326 411 35 24 353 98 394 4 374 308 28 247 366 12 96 370 38 183 50 138 107 177 235 399 259 236 18 23 207 312 27 41 364 356 66 95 203 175 387 286 325 187 354 165 19 32 303 196 67 220 171 36 222 45 398 316 39 102 70 378 355 357 172 9 101 60 206 142 1 266 20 126 380 240 301 197 200 191 375 185 343 377 291 52 406 141 40 143 31 390 157 248 323 396 331 167 199 409 228 253 379 17 352 148 216 361 6 337 290 8 81 368 241 294 283 388 225 315 97 208 176 221 258 318 333 302 365 155 278 14 280 257 268 209 34 139 132 373 144 300 344 153 260 403 13 61 164 82 271 173 194 332 383 79 124 54 25 295 5 381 244 256 128 238 156 133 401 226 311 106 7 296 269 339 231 73 224 51 272 382 53 186 255 324 65 400 275 68 104 307 362 386 162 376 319 293 277 263 384 210 329 57 254 88 55 123 346 72 298 288 48 371 87 250 3 134 159 158 297 129 279 342 75 330 46 304 322 179 170 336 392 389 214 338 192 11 78 127 188 122 270 90 112 16 405 137 110 174 211 218 265 114 105 80 193 161 58 111 367 404 21 47 251 227 347 341 267 391 314 83 118 160 113 242 100 393 410 109 358 201 108 205 198 360 252 84 135 239 125 363 274 372 169 91 178 276 262 121 99 334 351 85 213 145 150 168 232 233 71 321 152 395 180 115 408 22 119 306 212 140 230 43 76 261 29 15 37 154 189 317 284 130 285 117 229 120 182 44 131 86 313 59 219 245 340 136 287 116 327 204 92 348 166 328 77 151 69 310 350 190 246 249 292 26 202 359 217 320 299 64 49 94 335 305 309 184 149 234 215 281 163 62 93 264 195 103 345 89 63 223 282 237 56 181 243 385 273 289 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 10 0.06 11 0.66 2 -0.57 5 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 13 hydrophobe 1 2 acceptor 1 9 hydrophobe 4 3 4 6 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0008145800000002 > <PUBCHEM_MMFF94_ENERGY> 7.1858 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.298 > <PUBCHEM_SHAPE_FINGERPRINT> 11715629 250 18338804415968133983 122479 349 18335708243106932594 12346645 44 18408885113922105666 13618510 140 18268148660654019457 14123255 352 18409445865153140188 14123255 52 18410293575669514840 14251710 61 9294993674701465924 14251764 75 18198072386580673369 15342168 16 17984713212363025809 15775835 57 18341054021185490585 1741750 31 18342461434871572650 17834072 32 18338800017980255560 18186145 218 18129954364363596742 18915474 69 10519982682373590312 20645477 56 18271816760657075146 20645477 70 16773534204691274142 20671657 1 17906740202374501335 20767249 271 18413385449743551008 20871998 22 8790301319013200503 21499 59 18341610348473427807 21524375 3 18341892969879716043 23402539 116 18270112556268025583 23403322 49 9439400220436935288 23500284 214 18341623619811648402 23559900 14 17916589722759051110 23590187 32 18339361859805669336 23590187 49 18411700958958711121 27216 239 18260835886359116921 305870 269 18262800644607421307 3268164 11 17988634246256020332 6430166 295 18411418406551552400 7062679 6 18262243343585955948 8050 44 17974007250215373757 8199 26 18340208488074908880 > <PUBCHEM_SHAPE_MULTIPOLES> 255.8 8.7 2.78 0.79 11.57 0.25 -0.04 -6.57 -0.67 -2.1 0.38 -0.35 -0.16 0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 469.512 > <PUBCHEM_SHAPE_VOLUME> 162.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM005932: 2-HEPTYL BUTYRATE
