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Showing structure for CHEM025947: 7,24-Stigmastadien-3beta-ol
157009940 -OEChem-03242319433D 78 81 0 1 0 0 0 0 0999 V2000 7.1677 0.9734 0.8041 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 -0.6935 -0.2584 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8802 -1.5675 -0.6166 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4979 0.3576 0.0435 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7477 1.2093 -0.4239 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3008 -1.7607 0.3347 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1619 -0.8070 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 0.4011 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2482 1.2272 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0031 -2.5581 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 0.2644 -0.9770 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3922 -2.6660 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 2.0391 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4901 -1.2317 1.1257 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9581 -0.0552 -1.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 -0.6080 -2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9872 -1.2052 -1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 -0.6062 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3579 2.2194 -1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9998 1.1950 1.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0444 0.2350 1.2825 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4108 -0.3251 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 -2.4013 1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7990 -0.1275 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6607 0.8204 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4881 2.2813 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5032 0.3999 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4581 2.7138 1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3671 1.3238 -1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6865 -1.0476 -1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6219 -2.1583 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7505 -0.1105 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 -2.3800 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2842 -0.0418 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 1.0826 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 1.7837 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 1.9707 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 -2.2233 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 -3.5346 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 0.8799 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 -3.7058 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3502 -2.3463 2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 2.6748 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0998 2.7290 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -0.6520 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5223 -0.7818 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1703 0.3319 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6022 0.7995 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0467 -1.4150 -2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 -0.0152 -3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 -2.0394 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 -1.3210 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3051 -1.1947 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 1.7490 -2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2494 2.6739 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 3.0422 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4709 1.8744 2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2383 0.6323 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4073 -0.4270 2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 -0.7453 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9532 0.6621 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 -3.1115 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0488 -2.0666 2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8133 -2.9576 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3356 -1.0730 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6944 0.2691 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5224 1.4846 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4613 2.4543 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5972 2.9329 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4981 2.6001 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2965 3.7671 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3190 2.1256 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4072 2.3486 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4003 0.9589 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0041 1.3547 -2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6477 -1.1497 -2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9182 -1.7160 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6620 -1.4075 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 67 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 32 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 20 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009940 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 261 290 299 14 241 334 247 284 195 170 188 2 139 135 262 305 71 24 53 330 382 106 128 99 279 7 238 134 160 203 322 28 226 177 211 282 46 329 91 100 136 110 201 324 126 224 252 302 208 147 386 141 38 266 280 231 150 172 77 95 376 182 26 255 271 62 161 186 283 336 109 116 258 111 36 317 118 153 50 194 37 97 121 176 15 234 19 257 168 169 311 154 145 250 237 233 267 52 397 12 120 133 287 185 328 124 367 245 275 235 146 162 350 68 165 369 119 242 246 325 32 155 78 214 327 398 239 335 34 125 248 197 288 87 268 230 225 289 130 142 173 332 373 159 114 291 189 59 113 11 251 301 21 61 193 157 81 294 313 229 383 127 381 44 41 72 129 321 364 254 107 112 320 55 140 39 85 222 6 221 323 337 73 236 138 400 353 281 228 86 4 74 357 293 27 190 318 215 104 13 92 270 163 35 363 66 183 361 204 58 137 253 219 5 333 339 23 93 18 347 192 51 342 148 31 187 105 227 356 213 56 260 131 29 331 326 166 75 89 60 365 392 272 83 132 300 312 63 346 103 196 296 303 9 319 384 54 249 232 101 94 8 102 96 30 84 316 175 181 338 209 371 274 200 178 191 144 33 389 295 345 308 244 372 17 42 199 395 64 48 149 344 108 43 3 122 152 88 210 277 206 355 10 156 375 352 202 370 69 256 151 40 343 179 390 16 351 307 76 98 79 380 340 82 399 158 259 49 123 47 396 220 198 80 90 278 309 391 20 297 45 385 360 25 286 70 207 205 358 285 217 362 298 67 263 164 243 393 387 57 388 292 269 379 180 216 378 65 218 143 276 264 22 174 273 115 374 306 171 315 167 349 240 341 377 348 265 314 223 359 212 366 394 184 368 310 354 304 117 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 16 0.14 17 -0.29 21 0.28 24 0.14 25 -0.28 26 0.14 27 -0.28 29 0.14 3 0.14 30 0.14 4 0.14 51 0.15 67 0.4 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 28 hydrophobe 3 27 29 30 hydrophobe 5 14 22 24 25 26 hydrophobe 5 2 3 6 10 12 rings 6 2 3 4 7 8 9 rings 6 4 5 7 11 16 17 rings 6 5 11 13 18 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 095BC81400000001 > <PUBCHEM_MMFF94_ENERGY> 85.9949 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.987 > <PUBCHEM_SHAPE_FINGERPRINT> 10554248 39 18040715874697629598 10674148 151 17822012026387146058 11089746 13 18410573985478661247 11135609 149 17982726381592219542 11796584 16 17603871139370626882 12107183 9 18040428915279309586 12236239 1 15554456175418748047 12422481 6 17022900142550276143 12616971 3 15719393970520215239 12633257 1 17676485085579597676 12778500 126 16298100974003651980 13673619 4 10881394331682193750 13726171 33 17534941698509973404 14767858 380 13830131710745729410 14955137 171 11530488834806346319 15142383 8 17530677715429409636 15183329 4 18260550013267329641 15238133 3 18113905996187841606 15350500 55 18200588216067968144 15461852 350 17846498183579305684 18608769 82 18334864970109296731 20157964 124 17489590073779378430 20511986 3 16558740214005347334 20567600 254 18335692845675394147 20715895 44 18411703192600031696 21033648 29 18338812164405770667 21150785 3 15985099730359437821 21196832 93 15769196384782651263 21279426 13 18337123292849572054 21403212 168 18041265613062213370 21774942 28 18059296448490950817 21859007 373 18114170922033530220 23081809 10 16660368129289601199 23516275 100 18199737197520070601 23559900 14 18267043746648605430 24771293 8 18343582945216973728 2748736 6 18334014999611481229 2838139 119 18201719561576279089 3633792 109 16486984942520134406 3680242 22 18114465569737922824 404807 78 13470110969274519244 4093350 32 17560808663025034837 439807 62 11455905645231569053 465052 167 13190340162930530882 495365 180 17632304510117375358 5104073 3 17459195242912974616 5385378 56 18260831436509481883 59755656 215 18335422327091911166 6004065 56 17489017279370817264 6086070 43 18115017627965381227 6371009 1 18334574633644740013 7226269 152 18342461469215493768 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 18.71 2.66 1.85 16.52 0.16 -0.34 -10.98 -0.62 1.77 0.92 -0.21 -0.04 0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 1268.12 > <PUBCHEM_SHAPE_VOLUME> 347.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025947: 7,24-Stigmastadien-3beta-ol
