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Showing structure for CHEM025822: 24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol
101614325 -OEChem-03242320063D 84 87 0 1 0 0 0 0 0999 V2000 8.2133 -0.3815 -0.5437 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -0.5681 0.2147 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3008 0.7933 -0.1300 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8871 -0.2187 -0.0156 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7948 0.6951 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -0.5926 0.1303 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5736 1.7654 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -1.6491 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -0.4640 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0109 1.2148 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 0.8229 0.0460 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7166 -1.7225 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 1.9456 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 -1.1763 0.5679 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1909 -1.0219 1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 1.7997 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 1.2345 -1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 0.7709 0.2316 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6552 -1.4897 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1534 -1.2453 1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -0.1866 -0.8065 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1712 -1.5631 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 -0.5040 0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0354 -2.4354 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8504 2.1602 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9841 0.0243 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3754 0.6436 -0.1747 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8858 1.3638 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3767 -0.3698 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1920 2.1194 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7535 -1.5420 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9122 -0.2227 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 -0.1542 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 2.8003 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 1.7759 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -1.4622 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2183 -2.6406 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4577 1.2573 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5970 1.8579 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4855 1.2067 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 -2.0290 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9497 -2.5342 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 2.7165 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 2.3276 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6192 -1.5078 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7273 -0.3884 2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 -1.0117 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 -2.0510 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 2.7981 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0681 1.4713 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 1.3156 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7263 0.5537 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6475 2.2260 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4455 0.4064 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4141 -1.1125 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2684 -2.5151 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1954 -1.2697 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 -0.7196 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8007 -2.2835 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 0.2537 -1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4452 -2.1029 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5839 -2.1676 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2312 0.2880 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9367 -1.2631 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9342 -3.0035 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1938 -3.1108 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0964 -2.2026 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5614 2.6567 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9431 2.0893 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 2.8037 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0808 -0.7796 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3567 0.7874 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5705 -0.9475 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2206 1.4260 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1282 2.0873 -1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0078 0.6526 -2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0213 1.4397 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1033 2.8341 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4510 2.6782 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1931 -1.2064 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8785 -2.1605 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4913 -2.1884 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6501 0.6169 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6249 -0.9385 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 73 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 33 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 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 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 23 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 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 26 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 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 27 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 74 1 0 0 0 0 28 30 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 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 31 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101614325 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 20 17 5 16 10 7 19 9 11 6 12 14 4 3 15 2 18 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 12 0.14 13 0.14 21 0.28 27 0.14 29 -0.28 3 0.14 31 0.14 32 -0.3 5 -0.28 6 0.14 73 0.4 83 0.15 84 0.15 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 24 hydrophobe 1 30 hydrophobe 5 2 3 4 7 10 rings 6 14 23 26 27 28 29 hydrophobe 6 2 3 5 8 9 12 rings 6 5 6 9 11 13 16 rings 6 6 11 18 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 060E82F500000001 > <PUBCHEM_MMFF94_ENERGY> 105.3334 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.766 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 17561367283794002263 11135926 11 17275103917160191327 12011746 2 18411704288016963634 12107698 1 15267346219054053410 12166972 35 18409169939696344601 12516196 113 18202282511228909505 12741549 16 18334005083318549940 12838862 33 18201706376322150952 13533116 47 17775286036895414858 13617811 41 17167584890913764140 13811026 1 18410292514474982544 14170010 4 18411983580907902696 14251764 18 17240480316927637155 14294032 229 14763527962604873859 14856354 85 15769769174896829461 15131766 46 17389395024205785572 15183329 4 18273209782044703201 15419008 47 18259981570309914733 15439362 3 17460891841491126204 15461852 350 18272363201457720759 15840311 113 18338238274986406829 15849732 13 18333170574712608311 18335252 114 18131626777194322636 21033648 29 18267014132532029824 21150785 3 17458349636613602405 21267235 1 18272094885105484272 21792934 111 18270951372555911776 221357 26 18273216379162124736 23559900 14 18271239533968826048 23576562 1 18263916804546315141 249057 3 18201719569659694470 255183 451 17415011153930719238 3004659 81 18408884048680305265 3009799 131 18407760330891213885 335352 9 18342741840174573414 350125 39 18342459266229683568 3633792 109 18272652316163281841 4073 2 18261677098495813450 4325135 7 17418377986539065438 4340502 62 12535630461817500220 59755656 215 18409166588793106958 6009941 240 17603871109094443395 6081469 158 18187085014739883774 6086070 43 16916784166455886243 > <PUBCHEM_SHAPE_MULTIPOLES> 652.68 23.63 2.23 1.28 20.85 0.19 -0.1 3.23 3.63 -0.16 0.22 0.77 0.04 1.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 1352.941 > <PUBCHEM_SHAPE_VOLUME> 372.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025822: 24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol
