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Showing structure for CHEM042806: myrtecaine
71851 -OEChem-10101914443D 50 51 0 1 0 0 0 0 0999 V2000 0.5499 -1.2468 -0.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 0.3072 0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 1.1449 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 1.1263 -0.1893 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7726 -0.3925 0.8207 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2877 0.0070 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6024 0.6110 -1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 -1.1672 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2385 1.5713 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 1.9322 1.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 -0.6586 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5592 -2.4086 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 -2.1548 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 -0.9815 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 -0.0079 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 1.2774 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 -0.9071 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7973 2.5473 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9657 -0.5996 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4235 2.0420 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4472 -0.8428 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7249 0.3329 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9768 -0.7374 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5681 0.4018 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 1.3663 -2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 1.0762 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 2.6459 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 1.3923 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 1.7157 2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 1.7353 2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6411 3.0097 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 -1.1468 -2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3501 -2.8428 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1412 -3.1494 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 -3.1064 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 -1.7578 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6162 -0.5579 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 -1.9467 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 0.8788 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7063 -0.4215 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5171 1.5903 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8975 0.8615 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1544 -1.6140 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 -1.4225 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 2.4182 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 2.9176 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4522 3.3352 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4295 -1.5339 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8103 0.0245 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6933 -0.1119 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 2 0 0 0 0 8 12 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 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71851 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 180 83 107 18 233 102 353 123 163 361 65 286 126 298 140 299 54 318 241 94 120 50 377 12 51 181 118 360 238 378 91 3 283 63 78 34 369 10 33 222 79 99 337 325 62 345 59 26 86 376 287 38 72 28 245 20 88 6 71 280 191 312 49 315 105 60 198 247 89 354 32 53 352 311 67 16 259 212 226 213 242 291 150 340 171 229 316 351 114 66 184 257 154 256 30 119 336 24 81 205 255 145 113 349 275 23 41 56 166 158 253 327 47 141 346 15 138 339 178 185 266 295 93 170 116 31 44 366 193 306 143 144 42 293 356 219 125 215 133 137 227 235 260 258 319 142 130 365 347 194 128 370 307 211 22 197 268 134 267 363 308 64 182 271 5 281 36 331 37 224 304 290 52 115 276 57 350 237 174 46 210 117 300 236 272 8 97 208 313 96 68 98 177 73 162 152 167 147 19 201 209 289 273 292 335 103 146 207 310 190 343 372 216 156 251 135 333 195 48 192 77 244 270 106 284 264 309 320 186 218 277 249 367 85 348 364 82 328 25 265 7 221 355 282 43 4 148 380 39 40 288 375 359 294 358 189 21 214 240 188 279 90 217 153 161 169 254 108 371 58 234 200 95 262 175 302 305 129 122 223 80 149 379 297 250 155 55 362 199 230 109 9 110 296 74 314 334 165 124 357 121 202 239 168 203 61 329 243 285 11 204 139 84 187 164 17 76 206 179 111 261 231 101 87 151 225 373 29 303 263 374 2 323 326 330 136 13 127 69 274 344 35 341 14 301 112 100 246 75 176 324 104 228 196 322 172 159 252 278 232 132 220 92 45 131 160 269 321 173 342 368 27 317 157 248 183 70 338 332 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.56 11 -0.29 12 0.14 13 0.28 14 0.28 15 0.27 16 0.27 17 0.27 2 -0.81 32 0.15 5 0.12 7 0.14 8 -0.25 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 cation 3 3 9 10 hydrophobe 7 3 4 5 6 7 8 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000118AB00000001 > <PUBCHEM_MMFF94_ENERGY> 45.6954 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11370993 144 14924219370547716890 12507557 5 18259980466354723080 12633257 1 18408040706751819060 13583140 156 17385440999153765186 13675066 3 17240201045380101094 14123260 362 18343591749820010186 14142880 1 18198346161255456841 14251764 38 17632286926368584648 14787075 74 18339928212116831867 15183329 4 18337686252415795334 15342168 16 18338807715035903549 15463212 79 17274523382846288790 19489759 90 17704064084774788034 20300324 65 17846489340289232719 21033648 29 17022892476307966300 21033650 10 17131014009029802168 21623110 236 18263368156063914005 23402539 116 18201429268867971294 23557571 272 18058743540023452535 23559900 14 18272378560044798398 27216 239 17967817158754072175 2838139 119 17677594394613527685 4028521 119 18413384324192957695 474 4 18408886200628082762 4921388 177 15697996370843164743 5104073 3 18188206619652946506 6328613 192 18334582378393473156 7064713 232 18270686372399080280 90127 26 16660361485396759030 9965369 4 18268984303120031322 9971528 1 18342174428699742662 9981440 41 18342738490174637243 > <PUBCHEM_SHAPE_MULTIPOLES> 380.16 11.35 2.39 1.37 15.65 0.13 0.03 2.53 0.69 0.29 0.02 -1.07 0.46 -1.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 763.045 > <PUBCHEM_SHAPE_VOLUME> 227.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042806: myrtecaine
