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Showing structure for CHEM025821: 24epsilon-Ethyl-25(27)-dehydrolophenol
157009912 -OEChem-03242319013D 81 84 0 1 0 0 0 0 0999 V2000 8.3333 -0.3460 0.1679 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 -0.4694 -0.0485 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3977 0.6769 -0.7197 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6007 -0.5828 -0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0429 -0.5512 0.2270 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7722 -0.2622 -0.7081 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8373 0.7380 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7210 0.8053 -0.1648 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2956 -1.7919 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 -1.8183 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 1.8753 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 1.2713 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8895 -1.7196 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2246 0.8844 0.2240 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9081 1.9936 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9430 -0.9945 -0.0677 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4642 -0.3345 1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4373 1.8709 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 -0.7012 1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3561 -1.6540 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9969 -0.3282 -0.3305 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2716 -0.3090 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8736 2.1917 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9213 -2.4725 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5084 -0.9715 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8344 -0.2647 -0.2009 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0258 -1.0826 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8690 1.1952 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3847 -0.5394 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7770 1.5066 1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9772 2.1846 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 0.4697 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 -0.6946 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 -0.5682 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6824 0.8756 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2524 -1.9475 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 -2.6514 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7716 -1.9188 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 -2.7324 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3602 2.6298 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 2.3670 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4416 1.6084 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 1.6443 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8342 -1.7134 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4833 -2.6850 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3261 0.8878 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 2.9179 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 2.1193 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 -0.9466 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0873 0.5085 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 -0.1804 1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 -1.2408 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 2.7913 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 -0.0492 2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 -0.4645 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7142 -1.7291 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4666 -1.8202 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9024 -2.4798 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0529 -0.2577 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3811 -0.3053 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2802 0.7310 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 2.2027 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4444 3.0624 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7437 2.3198 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 -2.5944 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 -3.0084 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 -3.0092 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5891 -2.0043 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3933 -1.0206 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 -1.0951 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9096 -0.3020 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9471 -2.1148 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9846 -1.1395 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5765 0.4485 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1794 -1.2094 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4545 -0.4641 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6080 1.0521 2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8135 2.5845 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8369 1.1352 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0433 1.9765 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0016 3.2263 -0.3626 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> 157009912 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 32 64 22 47 37 55 60 10 36 19 63 13 15 72 67 61 75 59 29 7 53 3 20 52 34 2 28 54 30 40 35 69 58 38 68 57 62 23 73 41 49 6 45 24 27 21 12 39 76 44 50 48 9 17 31 4 14 51 74 25 70 18 71 33 8 16 46 43 66 11 77 26 5 56 42 65 79 78 > <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> 7 > <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> 095BC7F800000001 > <PUBCHEM_MMFF94_ENERGY> 95.1812 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.762 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18408041827917780531 100830 39 18338797819637722413 10299344 5 18413670218664739487 10580692 12 18412545418185063613 10674148 151 18335699460389221704 11089746 13 17561359587339286361 11135926 11 18336535062687212951 11456790 92 18408881828889154168 11719270 70 18059856151338521511 12236239 1 18131913775430183407 12664476 115 18202281404050591281 13617811 41 16298105380708682878 13885169 127 18408322173101833997 14118638 360 15502363492069280013 14251764 18 18413390943164854541 14849402 71 18340771545640506641 14856354 85 16487247786731010477 14933364 13 18408885131254793325 15021287 119 17530969111981086829 15131766 46 15264777876240814472 15183329 4 18411415103690053449 15461852 350 17489583494417086583 15840311 113 18261394493884357037 15849732 13 18409166619617670103 16120349 18 18411979199835506629 18608769 82 18408038511401408773 20771845 171 13407073653547489202 21033648 29 17845916521065156304 21130935 74 18410011018520113411 21150785 3 12895353296242022459 21267235 1 18409449176894282686 21315763 28 18413107269360080135 21792934 111 18410847767963463344 232437 2 18408886243514491190 23559900 14 18266732670562026960 23569943 247 17751070315475358299 249057 3 18343582966522433687 335352 9 18410575106164530022 350125 39 18411417306491668756 3633792 109 18059581247619133626 397830 11 15430897560342787925 4073 2 18114747152089244690 4093350 32 17489590035056523670 4098825 35 18410009935744729681 4169191 19 18413388722751425069 59755656 520 17313100878062342059 6009941 240 17748830718280224041 6086070 43 17060049397978989003 6328613 192 18342739611619329089 6691757 9 16916792929207983439 67123 10 18410856581700396479 7226269 152 18130790045310007065 > <PUBCHEM_SHAPE_MULTIPOLES> 632.1 25.1 2.3 1.02 24.14 0.32 -0.39 2.27 -2.12 -0.35 0.18 0.41 0.1 -0.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 1305.515 > <PUBCHEM_SHAPE_VOLUME> 361.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025821: 24epsilon-Ethyl-25(27)-dehydrolophenol
