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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM025651: 4alpha,24-Dimethylcholesta-7,24-dien-3beta-ol
157009890 -OEChem-03242319003D 78 81 0 1 0 0 0 0 0999 V2000 -7.2906 1.8704 -0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 -0.9007 0.1735 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1821 -1.8208 0.5087 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8505 -0.0490 -0.4155 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1649 0.7672 -0.0744 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0778 -1.9473 -0.2492 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5252 -1.1303 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2689 -0.2543 0.3630 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6465 0.0777 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 0.8646 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -2.9054 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2972 -2.9768 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6488 1.5130 -1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6812 0.3813 0.5208 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8220 -1.0185 1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 -1.4074 -0.9886 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4827 -0.1234 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4127 -1.5192 1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8975 1.8101 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0183 2.1583 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0782 1.1467 -0.7584 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0123 -0.3479 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7485 -0.6724 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 -2.5604 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4897 -0.1564 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 0.8432 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2683 2.1674 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7376 0.2121 1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7132 2.8037 -1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9301 3.1745 1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -2.3215 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0412 -0.5878 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 -2.4721 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3539 -0.9976 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5052 -0.4598 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4567 0.7931 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 1.5151 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 1.5230 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 -2.6723 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -3.8707 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 -3.9868 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 -2.7500 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6977 0.8107 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9336 2.2918 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6783 1.0882 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4677 -1.8929 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 -0.3962 2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9873 -0.9276 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 -0.7599 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 0.7599 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 0.2580 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -2.2900 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3572 1.3769 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2991 2.6488 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 2.2442 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9736 2.9812 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3164 2.6277 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2508 0.4329 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 0.6202 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9807 -0.6420 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7651 -1.4725 0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7474 -0.2250 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5686 -1.1214 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6496 -3.0486 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 -3.3262 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0454 -2.2202 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5259 2.2933 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5874 0.1280 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0400 -1.1003 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9270 -0.0276 2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4661 0.8345 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -0.7166 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0650 3.6472 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 2.1358 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5323 3.1818 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9120 3.4499 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0552 2.8301 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3218 4.0839 1.1200 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 9 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 11 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 10 1 0 0 0 0 4 32 1 0 0 0 0 5 8 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 16 1 0 0 0 0 6 33 1 0 0 0 0 7 18 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 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 21 1 0 0 0 0 14 23 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 25 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 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 68 1 0 0 0 0 25 69 1 0 0 0 0 26 27 2 0 0 0 0 26 28 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> 157009890 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 159 141 189 202 13 42 68 51 249 114 234 183 244 7 147 179 119 152 237 158 259 216 26 238 229 126 241 232 180 84 215 192 206 274 8 24 224 48 47 87 187 74 165 136 195 62 214 293 43 9 264 35 303 67 252 93 121 239 95 246 245 81 300 236 5 106 46 100 210 52 177 10 130 50 76 292 196 112 248 288 134 171 164 29 138 203 272 102 66 186 80 86 12 199 99 145 225 137 19 269 96 3 32 79 168 92 231 157 60 298 219 36 89 53 235 302 129 156 69 107 109 167 118 131 263 160 190 209 128 247 104 44 22 30 161 197 297 223 37 230 207 27 82 122 38 56 146 116 289 176 127 132 120 277 110 54 201 218 191 287 90 31 16 279 40 193 227 20 14 103 222 73 98 75 143 49 273 41 78 150 94 217 57 58 91 23 25 283 172 250 188 276 101 65 271 11 299 148 262 117 175 71 17 59 154 290 294 124 184 284 185 33 304 280 21 275 242 257 28 34 97 2 45 285 155 213 200 18 6 278 233 282 63 204 170 4 162 108 228 205 72 295 113 123 174 77 55 15 149 253 198 181 281 88 226 291 151 142 255 115 85 296 220 61 153 266 301 144 243 166 251 182 211 125 83 265 70 105 39 260 140 221 261 212 268 256 133 135 208 163 194 111 286 64 258 270 254 169 178 267 139 240 173 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 15 0.14 18 -0.29 21 0.28 25 0.14 26 -0.28 27 -0.28 28 0.14 29 0.14 3 0.14 30 0.14 4 0.14 52 0.15 67 0.4 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 24 hydrophobe 1 28 hydrophobe 3 27 29 30 hydrophobe 4 16 22 25 26 hydrophobe 5 2 3 6 11 12 rings 6 2 3 4 7 9 10 rings 6 4 5 7 8 15 18 rings 6 5 8 13 14 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 095BC7E200000001 > <PUBCHEM_MMFF94_ENERGY> 93.9745 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.954 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18186803608181910736 10319926 262 17530971284812681410 10554248 39 17917714578740550902 10673678 19 18343867706127632150 10835480 77 18337108969592342157 12236239 1 15285653079267282275 12403259 415 18337400357016033294 12422481 6 17967813881942179516 12616971 3 14273742862648441722 13402501 40 18335138678608755637 13911987 19 17917715711894394587 13914758 101 13117991198290480991 14040221 97 18195258930083362992 14117953 113 18343867711135041900 14556957 393 17059782108889406585 14739800 52 17895465934670698104 14840074 17 17346597456989858901 15183329 4 13686306785745913600 15324884 4 18047226044286035415 17980427 23 17967532414917080807 18393751 57 18335987540319459643 18608769 82 18340768243163564227 19319366 153 18059849528905133102 20511986 3 17168133512946222851 20715895 44 18412823599787183848 21033648 29 18333734610770794955 21130935 74 18187086109756656187 21150785 3 14548732920036671546 21521721 280 18273219689859268851 21859007 373 17604700071799659156 23522609 53 16773252707691029393 23559900 14 18408323277077519857 23569914 2 17463929611007430004 24771293 8 18260548939425532885 2748736 6 18343582941190648840 2838139 119 18408594864791173388 2916195 48 18333731307924847214 3411729 13 18334292059461824074 34797466 226 18060143089629112127 4093350 32 17274835618320179068 437795 51 18201435900171077361 4403749 210 18335416907386781843 44317340 157 18201439151614282046 5104073 3 18115031779592666651 5109719 28 18261967326626279744 513202 73 11602809199037892307 5364581 5 17969790867498300988 6608658 132 16056610823831117978 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 18.87 3.24 1.47 6.15 0.04 0.22 15.35 2.12 3.54 -0.83 0.17 -0.03 2.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 1269.816 > <PUBCHEM_SHAPE_VOLUME> 347.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025651: 4alpha,24-Dimethylcholesta-7,24-dien-3beta-ol
