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Showing structure for CHEM025936: 24-Ethyl-24(25)-dehydrolathosterol
157009936 -OEChem-03242319123D 78 81 0 1 0 0 0 0 0999 V2000 -7.8433 -1.6865 0.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5105 0.9352 -0.2038 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6820 1.8686 -0.5131 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3541 0.0696 0.3480 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6711 -0.7282 -0.0156 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5746 1.9651 0.2595 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0256 1.1839 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 -0.0821 0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 -0.8561 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 2.9154 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7505 0.3160 -0.4363 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7916 2.9664 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1869 -1.4954 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 1.3982 0.9851 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9846 0.2004 -1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3136 1.0977 -1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 1.6038 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1473 -0.2893 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4093 -1.7512 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5774 -2.1008 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6006 -1.0533 0.6139 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5825 0.3949 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 2.5379 1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 0.1373 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7356 -0.9022 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5543 -0.3064 -1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -2.2344 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9789 0.0199 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3859 -3.2817 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8567 -2.8429 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4587 2.4011 -1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 0.5800 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9295 2.5184 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 0.4220 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 -0.8030 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 -1.4757 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3434 -1.5442 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3223 2.6560 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 3.8947 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8404 1.0433 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 3.9803 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 2.7027 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2253 -0.8124 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4927 -2.2978 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4703 0.8840 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5445 0.8600 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 -0.1643 -2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5891 -0.6840 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9838 1.9560 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4018 0.4869 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6297 2.3972 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8738 0.5057 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1806 -0.9454 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8623 -1.3059 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3346 -2.1693 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8195 -2.6021 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5456 -2.9163 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9056 -2.5695 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7697 -0.3445 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6538 0.7585 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 -0.5637 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1799 3.3079 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4979 2.1901 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 3.0274 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6013 1.0539 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9722 -0.1598 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1216 -2.1609 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -0.9715 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0689 0.6083 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9934 0.7421 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5322 0.4549 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5133 -0.8783 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1208 -2.8764 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6640 -3.8718 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9333 -3.9603 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5247 -3.2849 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2016 -2.1371 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 -3.6351 0.7884 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> 157009936 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 123 105 130 54 132 109 42 33 95 5 133 47 100 108 41 103 3 138 38 39 91 127 40 153 50 172 140 85 160 184 19 69 82 134 154 14 65 84 52 63 36 179 152 35 79 55 30 93 104 11 27 98 12 96 114 29 87 9 107 66 136 110 25 118 128 143 182 37 15 7 145 86 171 22 24 71 112 167 180 21 53 48 67 17 92 62 168 32 94 186 150 75 113 81 125 77 70 43 83 46 78 45 31 56 195 58 175 6 148 165 76 90 117 141 158 44 135 101 189 194 10 159 60 188 151 116 181 73 51 89 164 34 161 4 185 59 28 8 157 99 187 144 129 18 64 49 13 23 68 142 162 155 131 111 57 146 80 20 170 177 1 16 122 178 174 120 193 124 137 147 102 106 149 72 61 74 163 183 190 88 191 121 156 119 115 126 176 26 97 173 166 139 169 192 > <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> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 095BC81000000002 > <PUBCHEM_MMFF94_ENERGY> 85.2078 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.942 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 18411989083040596812 10533779 47 18338810004971417739 11456790 92 17560817563020673627 11524674 6 17632578271095959615 11578080 2 16010690752428687807 117089 54 17984993588065927486 11796584 16 18040703758409816080 12166972 35 18041002846921073612 12236239 1 15285621215126524269 12422481 6 16845297094504457636 12516196 113 18413670214781053520 12616971 3 16845569841891331853 12645989 146 18270676589053871719 12760667 363 18200870678248307116 13533116 47 18272930561630586760 13617811 41 17749110015249703180 13673619 4 18335421296268455909 13685833 64 18413108377065977752 13690498 29 18260543420318405597 13782708 43 18335414699441028963 14294032 229 16878772787781839189 14341114 176 18341891952436710257 14347332 77 18334292029164963716 14556957 393 13912589538195339367 14840074 17 17704068465314551750 14866123 147 18055354626148752040 14955137 171 18339361967707177641 15082195 135 18041573507517067460 15183329 4 16877661258180874700 15352257 5 18334576841115121922 15510800 12 18128821850819587670 17980427 23 12031777072583032993 18335252 98 18408887348080273766 18608769 82 18334575793665380314 19301679 30 17774171093391959854 20567600 75 18334009497378177156 21033650 10 17023463041143762909 21130935 74 18271245049361039755 21150785 3 16515404088171941572 21267235 1 17968098668612689283 21279426 13 18263631905673781045 21682296 61 18412265030283556227 21781051 124 17168719643102028251 22223350 30 17416389081895926515 2297311 6 17967812769466476245 23522609 53 18123785068987503272 23559900 14 18334851728002553068 23569943 247 18341610374423554395 24771750 20 17972607864446375332 2748736 6 10665228142253538974 2838139 119 9799689268900379594 3004659 81 18040997367075481824 335352 9 17967244313913270237 34797466 226 17313666057035224580 4098825 35 17822295690531432076 4340502 62 14405191668008226132 437815 12 18411703209648142689 439807 62 18260267421762814882 46194498 28 17894908572823676524 465052 167 18202001015214984958 5104073 3 17988922253999964024 5109719 28 17774139328779762400 54039377 194 18058172731641181558 563151 40 17678459654488371889 59755656 215 17894908538332075803 636775 8 18340497690689601302 6697151 62 18058145320041507489 8863177 126 18410571833394155842 9831232 110 18260826007675847142 999808 66 18260838102915721579 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 19.46 3.25 1.42 7.89 0.1 0.19 15.68 2.35 2.63 -0.88 -0.07 -0.18 2 > <PUBCHEM_SHAPE_SELFOVERLAP> 1267.641 > <PUBCHEM_SHAPE_VOLUME> 347.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025936: 24-Ethyl-24(25)-dehydrolathosterol
