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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM026075: (24S)-14alpha,24-Dimethyl-9beta,19-cyclo-5alpha-cholest-25en-3beta-ol
157009959 -OEChem-03242318333D 78 82 0 1 0 0 0 0 0999 V2000 7.0126 -2.3667 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 -0.0596 0.2547 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1618 -0.6858 -0.0294 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6275 -0.6448 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 1.4888 0.3029 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2378 1.9752 -0.1202 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3108 0.2235 -0.4511 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5419 -0.8776 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8443 1.1390 0.6395 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3096 -2.0734 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7922 2.1996 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 -0.2684 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1516 1.6724 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 2.0059 0.5405 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1182 3.4034 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6427 -0.3754 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6492 3.4417 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 -2.6931 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 1.9337 -1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 -1.7868 -0.5510 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5818 0.9826 2.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2237 1.5435 -0.4316 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9861 0.3409 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1563 2.7102 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7936 -0.4460 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6039 -1.6088 -0.2665 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4688 -2.2738 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7459 -2.6383 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7054 -3.3874 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9118 -2.8745 1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -1.5716 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0971 0.0192 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 1.7768 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 0.2379 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -1.8489 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 -1.1163 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 -1.9969 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 -2.7476 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 3.2776 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7116 2.0608 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3696 -0.3042 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 -0.9584 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9422 2.2859 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2588 1.7666 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 2.0565 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 4.1790 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 3.5969 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4832 0.2556 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 -0.4111 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0602 4.1668 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8937 3.7930 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -2.8976 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7726 -3.6678 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4622 0.9942 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 2.7380 -2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9215 2.0727 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9565 -1.7260 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4555 1.9470 2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2938 0.3738 2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4317 0.4802 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7778 1.2280 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 -0.3399 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 0.7130 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0763 2.3567 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4573 3.2614 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 3.4089 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1124 -3.2508 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4933 0.2263 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1147 -0.8247 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3017 -1.1633 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0429 -3.1096 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1836 -1.5548 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8642 -2.6541 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1687 -3.9690 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1449 -4.0890 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9793 -2.6983 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6570 -2.3420 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 -3.6052 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 67 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 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 43 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 16 48 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 18 20 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 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 61 1 0 0 0 0 23 25 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 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 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 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 29 1 0 0 0 0 28 30 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 M END > <PUBCHEM_COMPOUND_CID> 157009959 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 11 5 7 8 6 4 3 2 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.68 10 0.09 2 -0.19 20 0.28 26 0.14 28 -0.28 29 0.14 3 -0.19 30 -0.3 31 0.1 32 0.1 4 -0.2 5 0.09 67 0.4 7 0.09 77 0.15 78 0.15 8 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 24 hydrophobe 1 27 hydrophobe 5 22 23 25 26 28 hydrophobe 5 6 9 14 15 17 rings 6 2 5 6 8 9 12 rings 6 3 7 10 16 18 20 rings 7 2 3 4 5 7 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 095BC82700000001 > <PUBCHEM_MMFF94_ENERGY> 112.7026 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.779 > <PUBCHEM_SHAPE_FINGERPRINT> 10169797 241 18199203934869773430 10462674 125 14757259899722426462 10622 236 17897709982037577882 10838868 158 17536609747627618003 11135609 12 18338250305616726555 11285246 1 17822294621585560011 11315621 136 18407760348129034086 11578080 2 13769066020598022564 117089 54 18341339915510385406 11796584 16 18199186187511024804 11963148 33 18194395830482901910 12124843 1 18115293597116604143 12166972 35 18040439897315617156 12422481 6 17274836730911972367 12645989 146 18270959167616515063 12760667 363 18341894104468429007 12969540 114 14634876344210257929 13544653 18 18412267263539800161 1361 87 17750518554402326915 13690498 29 18186801344950657781 13782708 43 17917150499216180614 14068700 675 18413387622638098800 14211702 104 18271533000805671294 14790565 3 17041199615546643061 14931854 50 18114166550527196271 14950920 106 15769485530391947875 15042514 8 18412546487542145565 15082195 135 17823709740316779732 15219462 58 16485842485715066490 15274700 232 17334224429484928526 15320467 1 17114380901509276815 15351339 4 17968086495995989211 15510800 12 18262517108647996987 17492 89 18411418414402937317 17627616 140 17897158027448548987 17686467 74 18261111886048713800 17909252 39 18266462199090991137 19315092 285 16770975813006412067 200 152 18129095616029100272 20028762 73 18343018874577794758 20775530 9 18410004451488354163 21033650 10 16878218663152546077 21267235 1 18410860936211464214 21478907 32 18411984680060555018 221490 88 18264489662593642129 22393880 68 18114734954429219661 23379529 103 18411985771241029471 23559900 14 18340760430380851408 249057 3 18263362499903468461 2838139 119 11169920489140781915 3004659 81 18260260867447288863 314194 84 18199186364063450879 329604 57 18410857685021604063 3459 39 8502372166029112271 4073 2 18410294666654498698 4280585 95 18335415725389346190 437795 163 18336552703040348878 439807 62 18410293614493324503 46194498 28 17532927423562348037 463206 1 18264777738808466859 5104073 3 18131071523943622320 54583773 228 18334867143515378622 5486654 36 18410585002687006401 6431902 208 18410857663684320247 6669772 16 17693659633279110397 7495541 125 17704067400346778120 7970288 3 18341889740491779135 9709674 26 18335426746434196632 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 14.39 4.39 1.24 1.21 0.11 0.34 -15.13 -2.62 -2.86 -0.1 -0.96 -0.09 0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 1283.744 > <PUBCHEM_SHAPE_VOLUME> 343.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026075: (24S)-14alpha,24-Dimethyl-9beta,19-cyclo-5alpha-cholest-25en-3beta-ol
