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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM042046: 4α-formyl-stigmasta-7,24(241)-dien-3β-ol
50986208 -OEChem-03262312513D 80 83 0 1 0 0 0 0 0999 V2000 7.2769 -2.0936 -0.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4800 0.8197 1.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 0.8933 0.0929 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2686 1.8209 0.3041 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8814 -0.0572 -0.4993 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1964 -0.8565 -0.1285 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0110 1.9131 -0.3975 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6036 1.1193 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6322 -0.1963 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3166 0.1857 0.1862 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6436 -0.9721 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 2.7971 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 2.8444 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6461 -1.7106 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9228 1.0516 1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 1.3264 -1.0453 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7181 -0.4423 0.3643 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3922 0.2463 1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 1.5747 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9552 -1.7968 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0057 -2.3688 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -1.3547 -0.8119 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0368 0.3910 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1787 2.4551 -1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7481 0.6520 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5140 0.2359 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2630 -0.6391 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8499 -1.9199 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4177 -0.3045 1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7337 -2.8356 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8924 -1.6997 -1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1299 -1.0791 2.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 2.4140 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0459 0.3899 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 2.5267 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 0.2448 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4599 -0.9102 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3788 0.8641 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8061 -1.7119 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4731 -1.5351 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5696 3.7911 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 2.4751 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3059 2.5157 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 3.8698 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 -2.4949 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 -1.0789 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9132 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0332 0.4946 2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9827 0.7512 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7767 -1.0056 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8886 0.9653 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5234 -0.1284 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0463 -0.6167 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 2.4118 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 -2.6642 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -2.1932 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -1.2904 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 -2.9196 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -3.1310 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3152 -0.7519 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5804 -0.6032 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9815 0.7863 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6497 3.1692 -2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9964 2.0829 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 3.0193 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8202 1.3194 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0379 1.1987 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5870 -0.1472 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5071 -2.6271 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3736 -2.4842 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0024 0.6440 2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2190 -2.4199 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9863 -3.0178 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1431 -3.8080 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6918 -1.0380 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4559 -1.2549 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3501 -2.6514 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6350 -0.9060 3.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1158 -2.1587 2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1650 -0.7370 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 69 1 0 0 0 0 2 25 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 34 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 35 1 0 0 0 0 8 19 2 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 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 45 1 0 0 0 0 14 46 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 49 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 17 50 1 0 0 0 0 18 51 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 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 23 26 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 70 1 0 0 0 0 29 32 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 50986208 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 249 187 215 3 206 74 128 112 70 245 53 7 41 191 79 35 186 33 151 267 210 77 81 242 143 179 22 28 197 209 120 40 165 261 260 83 102 58 194 167 85 96 140 64 24 199 216 37 13 111 184 213 113 71 152 180 115 31 93 185 256 236 258 29 203 39 46 272 163 55 90 92 220 175 266 109 211 235 217 59 280 75 129 139 69 98 136 208 124 72 176 243 82 150 171 226 130 241 149 108 148 212 219 142 273 56 223 18 218 275 52 263 30 80 86 6 42 127 205 145 65 17 173 156 255 262 177 153 221 34 61 277 89 189 49 110 172 160 214 170 57 23 201 196 48 157 114 271 97 68 25 27 119 168 122 95 155 154 229 133 169 44 238 100 225 147 279 131 99 240 47 116 121 117 138 222 16 15 103 134 78 200 166 10 51 63 192 5 204 50 254 11 73 14 87 202 230 141 276 174 159 84 107 158 190 227 239 207 104 19 43 237 126 76 123 36 9 137 181 32 94 183 233 195 60 135 105 91 118 162 193 12 67 146 8 231 251 259 62 234 26 2 228 20 278 178 38 232 101 45 182 4 252 54 264 257 88 244 125 270 198 246 66 106 21 164 268 248 265 144 253 250 188 161 247 132 274 269 224 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 15 0.14 17 0.06 19 -0.29 2 -0.57 22 0.28 25 0.45 26 0.14 27 -0.28 28 0.14 29 -0.29 32 0.14 4 0.14 5 0.14 54 0.15 66 0.06 69 0.4 71 0.15 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 24 hydrophobe 1 32 hydrophobe 3 28 30 31 hydrophobe 5 16 23 26 27 28 hydrophobe 5 3 4 7 12 13 rings 6 3 4 5 8 9 11 rings 6 5 6 8 10 15 19 rings 6 6 10 14 17 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0309FCE000000001 > <PUBCHEM_MMFF94_ENERGY> 95.0575 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.024 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 18341621404035674412 11135609 12 18411133684015089782 11578080 2 16126377160982576658 117089 54 17974293415851026251 11963148 33 18335129878232030170 12236239 1 15841259385989484704 12422481 6 18201723968534328879 12522641 126 18116997895172384861 12623949 98 17917439687321003566 12730499 353 18202558459331659902 13673619 4 18412267211599655725 13685833 64 18272089387842789928 13690498 29 17967531247377092149 13782708 43 18265896857067625918 13811026 1 18411412891106656271 14556957 393 15647053720843148215 14849402 71 17346032393496070080 14950920 106 17275102873493492609 15142383 8 11887670650904504170 15183329 4 14562522986546105911 15289351 153 9223239511760804244 15352257 5 18343865537027203439 15448158 91 18188771790373471431 15510800 12 18114750442878140867 16992779 147 16629102476850938288 17686467 74 17603866736744565140 18335252 98 18341893005025041886 18608769 82 18413101784133130702 20028762 73 18202001058112813775 20105231 36 17561089069230642606 21150785 3 14490196024790930937 21267235 1 17917434164989877902 21521721 280 17632291298839995754 21623969 137 18060138721615781926 22149856 69 18200884993453751312 2260408 40 16988295200262208029 23522609 53 18124629511377059745 23559900 14 18261950731215532836 24771750 20 18121220042258379300 25222932 49 18334847316780931202 2747138 104 18410013226022208832 3383291 50 17968104157244005475 3663271 9 17346884472690600859 404807 78 17458922516764093266 4073 2 18339921498555570261 4093350 32 15482670217663791016 46194498 28 18408317779619991492 484989 97 18270401590856662630 5104073 3 18129657470644133152 58083652 198 16988548105523005097 58902169 19 13839985533885695899 8863177 126 18413668011104381415 999808 66 18412267216353325279 > <PUBCHEM_SHAPE_MULTIPOLES> 646.81 21.42 2.92 1.7 8.97 0.39 -0.81 -14.7 -3.81 1.18 1.22 1.93 -0.1 2.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 1343.571 > <PUBCHEM_SHAPE_VOLUME> 367.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042046: 4α-formyl-stigmasta-7,24(241)-dien-3β-ol
