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Showing structure for CHEM025376: 5-Stigmastene-3beta,7alpha-diol
157009859 -OEChem-03242319293D 81 84 0 1 0 0 0 0 0999 V2000 -2.6693 2.9756 0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7840 -1.1573 1.1894 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 0.0247 -0.4383 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5120 1.2461 -0.2928 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9987 0.8706 -0.0368 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4952 -0.2115 -1.0293 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4760 0.1974 0.7225 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2904 -1.3136 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9864 -0.6530 -0.7406 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0980 2.1197 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5157 -1.3968 -1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 1.7084 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 2.1168 -0.1493 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8439 -0.4439 0.5314 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1383 0.0939 -1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8624 0.5484 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1107 -1.6405 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3719 1.7788 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5156 -1.3193 -2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3183 0.2568 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5633 -1.9841 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 0.2434 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4294 -0.7429 1.0437 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7567 -1.9511 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2893 -0.3612 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8700 -0.3684 -0.1057 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3775 -0.7730 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5993 0.9858 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6290 -2.1449 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3122 0.2644 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0523 1.0308 -2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 1.8363 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0675 0.4765 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 0.2866 -2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.1989 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -1.4717 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 -2.1592 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 1.9213 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 3.1882 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1929 -1.4309 -2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9954 -2.3651 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1326 2.1918 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 2.0114 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6791 2.6818 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1776 -0.3214 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 0.9629 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3988 0.1834 -2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 -0.8072 -2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 -1.2140 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5977 -2.5847 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0566 2.5834 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9129 -2.1901 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4896 -0.6155 -2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5470 -1.6726 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8771 1.1640 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8147 -0.1239 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5732 -2.6007 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0105 -2.6176 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 1.3167 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5613 0.1490 2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1307 -0.2518 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 -2.1708 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 -2.4281 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 -2.4656 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1613 3.8016 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9382 0.2364 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3023 -1.3700 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3307 -1.1387 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8240 -1.7724 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6673 -0.8759 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 1.8050 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 1.2238 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4942 -2.1202 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9517 -2.8982 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6547 -2.4762 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2406 1.2338 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3547 -0.0620 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1084 0.4101 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1418 0.9985 -2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7163 1.9624 -2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6297 0.1965 -2.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 65 1 0 0 0 0 2 23 1 0 0 0 0 2 69 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 34 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 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 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 18 1 0 0 0 0 13 44 1 0 0 0 0 14 22 1 0 0 0 0 14 24 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 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 23 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 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 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 68 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 70 1 0 0 0 0 28 31 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 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009859 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 107 28 44 148 211 163 6 208 75 110 120 5 147 123 2 134 121 203 70 218 78 18 56 150 157 60 63 169 72 125 133 128 96 135 59 103 224 51 98 73 42 191 37 33 10 47 143 215 186 187 31 158 206 40 106 69 176 190 97 87 130 39 124 174 212 41 25 104 88 138 35 43 210 101 116 108 172 93 99 100 54 225 195 168 20 53 181 149 86 151 205 200 113 165 77 9 183 179 155 115 7 92 159 127 74 58 66 171 84 89 48 154 173 117 68 34 207 15 8 156 145 19 164 161 71 52 80 182 81 112 152 188 233 67 227 57 65 85 160 24 144 132 189 129 162 38 153 45 64 184 46 180 136 232 26 27 4 12 111 23 17 175 139 114 131 109 178 118 11 55 22 142 79 226 177 137 94 167 14 76 91 197 141 202 21 222 36 95 199 192 3 122 102 201 216 82 166 214 50 49 220 119 217 204 30 230 13 231 146 62 228 29 105 213 61 198 32 170 196 16 219 209 83 126 194 140 185 90 193 223 229 221 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.68 13 0.42 16 -0.28 18 -0.29 2 -0.68 20 0.14 23 0.28 51 0.15 65 0.4 69 0.4 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 31 hydrophobe 3 27 29 30 hydrophobe 5 3 4 7 10 12 rings 6 14 22 25 26 27 28 hydrophobe 6 3 4 5 6 8 11 rings 6 5 6 9 13 16 18 rings 6 9 16 17 20 21 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 095BC7C300000001 > <PUBCHEM_MMFF94_ENERGY> 103.591 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.024 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 18060140946994442712 10290309 65 18199466572030785991 10299344 5 18113057142471369730 11135926 11 18114453496421953159 11315181 36 18040152916296216953 11524674 6 15913320312610435278 117089 54 17243312779642014643 12035758 1 17346600781194013788 12166972 35 17748829647879033644 12236239 1 18113621183689369316 12596602 18 17894911827854550129 12633257 1 17203325659141872153 13140716 1 18127687343718551359 13782708 43 16916777552475483870 14341114 176 18412258471525786001 14347424 109 11815904423384987668 14856354 85 18341612659087180079 14955137 171 18059571420934856008 15021287 119 12751228229520223642 15131766 46 12462130373433899706 15183329 4 16630527328315048594 15328829 1 18187363229667468836 15461852 350 12179852714131504249 15537594 2 18343860022020202527 15685185 35 17390527533988428844 15927050 60 17692531534860123948 17844677 252 17917705816886058144 18335252 98 18411419510664206786 18608769 82 18411419539732406907 18927931 339 18272082812669853325 20105231 36 18342744018156203974 21033648 29 16844708868531044545 21150785 3 16081087086742466312 21267235 1 18412263930618798400 21315759 40 17894911798654838618 21781051 124 18341623616092122622 21792961 116 18335693901826002926 21796203 349 18125187019975520409 21859007 373 12103306866531982707 22182313 1 17774447075274518709 23522609 53 18191331358105360428 23559900 14 18262512723122293145 23569917 315 18187653462368450290 2838139 119 12535631570467819163 3009799 131 7997969067966920314 3178227 256 17846778516706697330 335352 9 18272359863983619709 335507 130 18410856573273940342 3383291 50 18335697277681685627 34797466 226 17775292686000921380 350125 39 18412544318905921161 4093350 32 16701740562184932080 4098825 35 17022899052140130485 4258327 124 16226630584058707326 4325135 7 16298385773227163722 4625314 4 17458344139192659095 497634 4 17894627032926233333 504579 68 18261100855602267132 5104073 3 18269825424518387922 5265222 85 18130221666406939286 54039377 194 18186526531605425219 57724786 102 15482091886735800442 59755656 215 17418381276558042926 9849439 229 17480030696213318113 9896288 288 18129388112187123257 999808 66 18335704948809215435 > <PUBCHEM_SHAPE_MULTIPOLES> 626.23 21.2 2.25 1.52 19.14 0.5 -0.58 -7.27 2.3 -1.26 0.46 0.43 -0.03 -0.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 1292.938 > <PUBCHEM_SHAPE_VOLUME> 357.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025376: 5-Stigmastene-3beta,7alpha-diol
