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Showing structure for CHEM025659: 5alpha-Cholest-8(14)-en-3beta-ol
157009892 -OEChem-03242319473D 74 77 0 1 0 0 0 0 0999 V2000 7.8207 -0.3319 0.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5860 0.2669 0.1499 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0887 0.2677 0.6401 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5961 0.8161 -0.5826 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1480 -1.1798 0.3502 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2677 -0.8080 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 -0.5445 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0771 0.3988 -0.4168 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4406 1.6745 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 1.6190 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4416 1.2363 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 -2.2216 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 -2.1966 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 -1.5655 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2154 -0.8191 -1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6467 -1.2893 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1099 1.4774 -0.7147 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6724 0.7089 -1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9414 1.1317 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3291 1.5785 -1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 -0.2976 0.8748 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5053 0.8983 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2132 2.4444 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1177 0.1241 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5276 -0.3700 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2066 -1.1339 0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3065 -0.2979 2.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6039 -1.5870 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 -0.0454 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 -1.4315 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 0.0307 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 2.2149 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 2.2787 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 1.1744 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4502 2.6490 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2714 1.0252 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1305 2.2750 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 -3.2245 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -2.0567 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 -2.5742 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3215 -2.8992 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5540 -1.9413 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 -2.4072 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 -0.5224 -2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0452 -1.4794 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8488 -1.1434 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 -2.3050 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 2.0555 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 0.1579 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6713 0.5640 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4442 1.7731 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1728 1.5149 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4882 1.7876 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6862 2.6124 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 1.1076 -2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 1.6236 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4187 -0.5981 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4797 0.2685 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1747 1.7313 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 1.9356 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1459 3.0191 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 3.1871 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4986 -0.7311 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1740 0.7843 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3119 0.2900 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4729 -1.0235 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1504 0.4884 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6141 -2.0301 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7861 0.6676 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3205 -0.1126 2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8965 -0.8210 2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5501 -2.2139 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0830 -2.1760 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2492 -0.7304 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 65 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 19 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 21 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 25 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 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009892 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 75 99 38 97 21 57 26 80 91 53 12 95 77 18 54 85 59 90 47 68 39 92 93 5 87 27 50 60 30 105 7 22 86 76 51 28 29 83 67 17 72 102 79 3 84 81 10 71 34 89 58 4 16 107 37 23 46 2 74 15 25 13 40 32 42 52 49 78 44 96 24 69 100 14 62 45 35 11 66 101 8 88 20 63 48 82 6 19 65 33 64 73 61 9 104 56 41 70 106 98 36 94 103 55 108 31 43 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 13 0.14 14 0.14 21 0.28 3 0.14 4 0.14 6 -0.28 65 0.4 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 23 hydrophobe 3 26 27 28 hydrophobe 5 17 22 24 25 26 hydrophobe 5 4 7 8 14 15 rings 6 2 3 5 6 12 13 rings 6 2 5 11 16 19 21 rings 6 3 4 6 7 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 095BC7E400000001 > <PUBCHEM_MMFF94_ENERGY> 74.317 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.776 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18335135427650510296 10100884 174 17558254695917047951 106641 1 18408602590888725560 10674148 151 15626224624654701154 11135609 99 17969510480155963035 11456790 92 17418089897819557258 11578080 2 13038366738948776656 11646440 116 17917709106493253984 11796584 16 16950284040588748395 11963148 33 17967806163427779627 12236239 1 18336259038603579892 12730499 353 18412260615199873482 12788726 201 16773230678846238928 12916748 109 18131914844987868372 13073987 5 18272368612035240968 13540713 4 17842287973811627021 13685833 64 18408322190028411169 13782708 43 17969781878300601114 13914758 101 11600009846875747878 14028597 1 17275111596087319995 14341114 176 18342176661491619989 14790565 3 18201152157747059272 14849402 71 17631446933533673569 14856354 85 15985095345736224021 15461852 350 15430035443935760006 15510800 12 17677062360483835275 1813 80 17603305912409136788 18335252 98 18334295357949364442 18608769 82 18340483460560921083 190975 80 18410291428444732627 19611394 137 18261678159557989793 20105231 36 18202289082861760374 21130935 74 18189893120039986026 21150785 3 14201397188068742139 21267235 1 18343303639551441430 21521721 280 18131066086852421080 21623969 137 18411139125775895123 21781051 124 18261406567343672894 22149856 69 18340499880679596217 22224240 67 18131632305513551935 23522609 53 17631463430693045481 23559900 14 18059276752873205184 23569917 315 18335987463669944570 2838139 119 9511464408098845915 3009799 131 8790886285095152879 3178227 256 18343584057422735595 335352 9 18343575245294491334 3383291 50 17749117720880469051 34797466 226 17131833188416695348 350125 39 18343577473264361260 3545911 37 18342450427281589766 4073 2 18263081012199649913 4093350 32 15482681151800908774 4340502 62 18412261740175096694 465052 167 18410577284097843367 474113 269 9582976635695501324 5104073 3 18268712706187819241 5385378 56 15410903932985464245 57724786 102 14764044814167625387 59755656 215 18341891849874356046 59755656 520 18040425586727627834 999808 66 18335140886712322435 > <PUBCHEM_SHAPE_MULTIPOLES> 570.36 20 2.14 1.39 19.86 0.02 -0.01 6.87 9.59 0.03 -0.08 1.25 -0.19 0.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 1183.083 > <PUBCHEM_SHAPE_VOLUME> 324.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025659: 5alpha-Cholest-8(14)-en-3beta-ol
