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Showing structure for CHEM025746: 24beta-Ethyl-25(27)-dehydrolophenol
157009899 -OEChem-03242319063D 81 84 0 1 0 0 0 0 0999 V2000 8.3505 -0.5538 -0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 -0.3040 0.1639 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4327 0.8851 -0.4145 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5871 -0.4874 -0.4286 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0674 -0.5948 0.1244 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7745 0.0386 -0.3694 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8987 0.8332 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7836 0.7720 -0.1443 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2310 -1.5939 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 -1.7348 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 2.0935 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 1.5673 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 -1.7156 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3107 0.7426 0.1477 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0646 1.9134 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9363 -0.7210 0.2553 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3358 -0.3595 1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 1.8825 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 -0.9328 1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3107 -1.7593 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9878 -0.4211 -0.6019 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2523 0.0591 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9895 2.0734 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0106 -2.1368 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4775 -0.6265 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7891 0.1732 0.4778 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9148 -0.5149 1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1496 0.3803 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2286 0.2564 1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4206 -0.8297 -1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2264 1.6152 -1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 0.8127 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 -0.4681 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 -0.1357 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 0.9805 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1123 -1.6111 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2591 -2.4854 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 -1.9707 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 -2.6103 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2695 2.9305 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2562 2.4551 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 2.0354 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 1.8526 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -1.5704 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 -2.6970 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4806 0.6056 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4136 2.8767 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3029 1.8972 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8097 -0.8120 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8968 0.4615 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 -0.3022 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 -1.2982 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0577 2.8066 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3716 -0.3108 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0589 -0.7974 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7987 -1.9783 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4807 -2.0631 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7861 -2.5406 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9783 -0.2169 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4123 0.1974 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2115 1.0542 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0741 2.0152 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6348 2.8906 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7982 2.3403 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0443 -2.1231 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1754 -2.7563 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8916 -2.6801 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6226 -1.6272 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2918 -0.7596 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7473 -1.2626 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6291 1.1568 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0914 -1.5316 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5925 -0.6205 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0846 1.2795 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9547 -0.2346 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6650 0.3007 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5387 -1.4751 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6804 -0.5557 -2.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2572 -1.4093 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0342 2.4978 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4826 1.7730 -2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 70 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 32 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 33 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 34 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 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 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 20 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 21 1 0 0 0 0 14 23 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 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 25 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 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 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 1 0 0 0 0 26 28 1 0 0 0 0 26 71 1 0 0 0 0 27 29 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 30 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> 157009899 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 21 11 36 5 53 30 3 34 35 23 47 19 17 55 2 22 26 28 8 32 44 41 45 27 49 12 39 29 15 48 52 16 9 40 31 42 13 38 7 46 33 24 43 4 54 51 25 14 18 50 37 57 10 56 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 15 0.14 18 -0.29 21 0.28 26 0.14 28 -0.28 3 0.14 30 0.14 31 -0.3 4 0.14 53 0.15 7 -0.28 70 0.4 80 0.15 81 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 24 hydrophobe 1 29 hydrophobe 5 2 3 6 11 12 rings 6 16 22 25 26 27 28 hydrophobe 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> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 095BC7EB00000001 > <PUBCHEM_MMFF94_ENERGY> 95.0378 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.762 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18259705610339399139 10050765 1 18049443647379121023 10299344 5 17847062181794897319 11089746 13 17346599699131378001 11135926 11 18410848859349711895 12236239 1 17632857538601228623 12838862 33 18338499902734073862 13617811 41 16660368073855492284 14170010 4 18410855478004662060 14251764 18 18060703887819832897 14294032 229 15841006464171208107 14856354 85 15913038842799551813 15131766 46 16228884673021007356 15142383 8 17821722832146266460 15183329 4 18412820279539729931 15198563 99 17822285726276514661 15301273 46 17894629253450614444 15419008 47 17894906330829974149 15439362 3 17242749829830809980 15461852 350 16702302382261040287 15510794 2 18260269660084087987 1577012 14 17846779620481487703 15849732 13 18113901567807625447 16087824 20 18336545998797697789 16090146 7 16081667585684703440 16728433 281 17751632148901183309 18608769 82 18333732433200952020 19841028 212 17023459747225497378 20105231 36 18187372025333879187 20771845 171 13984666911438652978 21267235 1 18411423886850648796 21792934 111 18341889680129927104 21792961 116 18113893823591226398 221357 26 18412825772877066432 22224240 67 17132111342850761206 22311459 1 18341895181766534230 23559900 14 18269831076743087968 23576562 1 18115860971054248967 249057 3 18342458161858631710 255183 451 17700987544172661398 3004659 81 18333447646936526320 3009799 131 18040434391056617325 3178227 256 18410860962176687395 335352 9 18413389856358774510 34797466 226 17989213646899737796 350125 39 18413109476651731264 3633792 109 18343866597530288584 4073 2 18187650270859011298 4169191 19 18411703205738511217 4325135 7 18060701684343198638 4340502 62 14045742620864009317 439807 62 18334297548709590098 59755656 215 18261108547862488919 6009941 240 17749392585522286563 6081469 158 17530962454639391678 6086070 43 17203045313066437659 6691757 9 16630532877407845711 > <PUBCHEM_SHAPE_MULTIPOLES> 632.1 25.62 2.04 1.22 26.19 0.29 -0.09 0.66 1.26 -1.98 0.24 2.02 -0.11 0.71 > <PUBCHEM_SHAPE_SELFOVERLAP> 1305.49 > <PUBCHEM_SHAPE_VOLUME> 361.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025746: 24beta-Ethyl-25(27)-dehydrolophenol
