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Showing structure for CHEM025938: 24-Ethyl-trans-22-dehydrocholesterol
6857781 -OEChem-03242318553D 78 81 0 1 0 0 0 0 0999 V2000 8.0345 -0.6589 1.3782 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 0.8610 -0.7303 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3321 -0.5392 -0.7471 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8564 -0.5024 -0.8961 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4724 0.3274 0.2677 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8015 0.4472 -0.6350 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2284 1.6031 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0452 0.4281 0.1372 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4894 -1.3044 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 1.6952 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -0.7431 -1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4373 -1.9243 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 1.6938 -2.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 -0.9352 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 1.5365 -0.9047 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6197 0.8940 1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 -1.9682 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4553 1.4394 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1450 -1.0929 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1389 0.7801 1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6117 -0.6376 1.3246 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6725 2.6894 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2273 0.9718 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 0.4098 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1438 -0.1619 0.3584 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1513 -1.6910 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9564 0.6813 1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5052 -2.0761 1.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4978 -2.4895 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4167 0.2666 1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 -1.0235 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 -0.0387 -1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2645 -0.2456 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 0.0424 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 1.0883 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 2.6248 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1228 -1.1246 -2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 -2.3848 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0506 2.3972 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 2.1439 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 -1.5149 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 -0.4439 -2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 -2.5381 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2168 -2.4003 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4564 2.7043 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 1.8134 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 1.2419 -2.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7148 1.9385 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1747 0.2957 2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3385 1.9353 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3979 -2.9169 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5364 1.4486 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9827 1.2107 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 2.4644 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6641 -0.5231 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4629 -2.1325 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6307 1.4979 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4545 1.0636 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2416 -1.3261 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 2.3438 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 3.3007 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 3.3750 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8268 1.0217 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 0.3703 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3714 -0.0566 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6287 -0.0278 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1967 -2.0213 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9286 1.7336 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4970 0.6491 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9885 -1.5681 2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4369 -1.8391 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6044 -3.1537 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9043 -2.1971 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6876 -3.5607 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4157 -2.3515 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8950 0.2319 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5214 -0.7128 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9629 0.9883 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 65 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 48 1 0 0 0 0 16 20 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 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 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 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 24 2 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 66 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 67 1 0 0 0 0 27 30 1 0 0 0 0 27 68 1 0 0 0 0 27 69 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> 6857781 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 177 155 69 21 114 25 52 186 203 124 65 210 98 75 121 51 109 42 73 15 173 55 119 122 39 14 30 138 176 130 151 40 87 44 160 174 168 184 33 88 57 35 125 191 143 37 13 175 43 144 120 112 141 86 179 46 200 92 108 53 126 41 129 59 136 152 91 162 27 99 116 80 213 62 198 199 134 111 206 209 172 142 163 67 106 107 47 157 211 58 192 84 60 1 72 131 34 63 194 123 115 193 31 11 101 208 56 118 140 190 165 10 147 188 201 54 61 110 26 128 153 12 103 214 159 23 79 207 161 24 89 204 167 171 182 104 132 166 64 113 105 148 49 97 78 2 189 150 4 85 158 95 195 170 5 76 66 205 215 137 197 145 180 48 19 45 146 81 181 82 70 38 139 9 50 183 68 212 100 71 102 93 127 77 185 169 90 3 156 28 202 7 135 17 196 74 154 96 29 83 149 164 117 6 187 178 94 18 32 22 133 20 36 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 12 0.14 14 -0.28 15 0.14 17 -0.29 19 0.14 21 0.28 23 -0.29 24 -0.29 25 0.14 51 0.15 63 0.15 64 0.15 65 0.4 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 22 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 4 24 25 26 27 hydrophobe 5 2 3 6 9 11 rings 6 2 3 4 5 7 10 rings 6 4 5 8 12 14 17 rings 6 8 14 16 19 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> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0068A43500000008 > <PUBCHEM_MMFF94_ENERGY> 86.2895 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.111 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18342734139614703240 10190206 1 9007067871977049719 10670039 82 10807941453505198675 10693767 8 12613019579592061872 10763959 59 10231747912275630082 11456790 92 17417800722552079954 11646440 116 17775282768620514384 11963148 33 17821718421606186242 12011746 2 8214137495669382484 12166972 35 15936413342364708092 12236239 1 15140962816471144396 12422481 6 18202008750345928199 13540713 4 17912652302430776765 13668630 136 14418137318419770451 13782708 43 17676764310283758130 13811026 1 18412260632521647861 13914758 101 11887681671642886420 14068700 675 17458349658742911029 14251764 18 16917341554495347661 14341114 176 18342182137733385901 14849402 71 17417520440658606960 14955137 171 18413110575762744389 15183329 4 8502378823734550015 15188451 53 17676485064453044295 16110190 28 18343587365265160183 17913733 40 17632582643092968231 18608769 82 18413107286250033038 20028762 73 17603302652945911362 21267235 1 18272093743446030662 21424621 283 13398636047652844157 21521239 73 12612755713463805672 21623969 137 18344146986112602510 21637258 2 17022616481244976509 21781051 124 18410583877490405918 21792934 111 18411700951044204757 22122407 14 14476673186841767274 22149856 69 18272102573382041033 22224240 67 17846780698597478447 23522609 53 18118153405201165125 23569914 152 11245569062348111921 23576562 1 9222642515253455283 312425 54 18411426077336899699 3178227 256 18201998833398141400 392239 28 18409171008836798035 4015057 19 12757443743171830159 4340502 62 18343581833051942078 5104073 3 18199749133132367424 5385378 56 17561085757051149638 54039377 194 15285649807118966113 9953998 17 18342738512239479275 999808 66 18334292063218734099 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 20.69 2.32 1.73 8.81 0.23 0.14 5.67 13.99 1.45 -0.23 0.19 0.09 0.89 > <PUBCHEM_SHAPE_SELFOVERLAP> 1266.776 > <PUBCHEM_SHAPE_VOLUME> 349.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025938: 24-Ethyl-trans-22-dehydrocholesterol
