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Showing structure for CHEM041994: 3-oxocholest-4-en-26-oate
86289540 -OEChem-03262312323D 71 74 0 1 0 0 0 0 0999 V2000 -7.3816 -2.0887 -1.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8886 -2.6075 0.5811 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6542 -2.6431 -1.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1964 1.3452 0.2485 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3274 -0.0052 0.7822 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8348 0.0054 1.0560 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5858 0.3311 -0.2733 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7029 1.0030 0.1459 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4951 1.6167 -1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 -0.3369 1.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1544 0.3266 -0.1066 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0283 1.6106 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 0.2142 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 -1.3415 1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 2.1725 -0.0576 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0399 2.5392 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5895 -0.9575 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 -1.3357 1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7968 0.3879 -1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6513 1.5337 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0789 1.7789 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6194 2.6329 -1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2715 0.0175 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6136 -1.7306 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4784 -1.3403 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7412 0.6324 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1754 0.3388 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 -0.8224 -0.7113 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2088 -1.1213 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 -2.1558 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 -0.7738 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0607 0.7698 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 -0.4954 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 0.2909 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 2.5869 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 0.8591 -1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 -1.4143 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 0.1477 2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3369 2.5011 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 1.7136 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 0.8432 2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 -0.6098 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8067 -1.5595 2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 -2.1517 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 3.0266 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 2.4470 2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 3.4841 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 2.6546 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 -0.6238 2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1161 -2.3241 2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2667 -0.3018 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 1.3891 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5124 2.4768 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1298 1.6235 1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7205 1.4524 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 1.5795 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 2.6671 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 1.7946 -2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7366 3.2409 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 3.2696 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6211 -0.0149 -2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8814 0.7470 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8839 -2.6398 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1415 -0.2768 -0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7661 0.8848 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1669 0.1070 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7901 1.2384 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8637 -0.5436 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2199 -1.3460 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6472 -1.9772 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8645 -0.2593 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 30 1 0 0 0 0 3 30 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 26 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 25 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 26 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 M CHG 1 2 -1 M END > <PUBCHEM_COMPOUND_CID> 86289540 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 16 20 28 25 12 26 6 14 13 2 23 21 9 8 11 27 19 5 15 29 10 22 4 24 1 17 18 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.57 11 0.14 17 -0.28 18 0.14 2 -0.9 23 0.06 24 -0.14 25 0.49 28 -0.11 3 -0.9 30 0.91 63 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 29 hydrophobe 1 3 acceptor 3 2 3 30 anion 5 15 21 26 27 28 hydrophobe 5 4 5 8 10 13 rings 6 11 17 19 23 24 25 rings 6 4 5 6 7 9 12 rings 6 6 7 11 14 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0524AC8400000003 > <PUBCHEM_MMFF94_ENERGY> 90.7632 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.971 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 12535344606459125722 10670039 82 16588020190956266677 10693767 8 18335130969627990058 12011746 2 17822844394774521329 12202916 173 18260830389682407650 12760667 363 18341337716792272736 12954195 1 18187363190522866933 13533116 47 18201722877618215664 13540713 4 17097790211912428896 13782708 43 18343864424276895110 13811026 1 18260546749640538136 14251764 30 18201435895633217865 14347332 77 18339923719248685160 14840074 17 17775567499335468198 14931854 50 17821995528958897279 15183329 4 17822008692738228008 15352257 5 18342458136368578198 15475509 35 17418369199643081074 15629462 23 18129096736921086793 19958102 18 18040156206130473986 20105231 36 17676492779016525755 2026 5 18342739589770843014 20567600 247 18272931613829177478 21033650 10 17023181574946748237 21267235 1 17749677389166983033 21279426 13 17749390411630524528 21521239 73 18335979843753473626 21637258 2 17846779624016994633 21682296 61 18413113844269169206 21792934 111 12895079531228020075 2215653 11 18259704506258354440 22224240 67 10303818687641886413 22393880 68 17603863459298818257 23522609 53 18124910964894914168 23559900 14 18186801400442392968 23569914 152 17686592685700129079 23569943 247 18267020544744986954 23576562 1 16299241270192634302 2838139 119 12035452757198074614 3004659 81 17967529103777019152 4058900 60 15140954024478255465 4340502 62 12031794673427713036 437815 12 18408887338984411172 5104073 3 13901329542683644871 59682541 35 11455891399668801071 59755656 215 17748820813362985234 6608658 132 15430309196529501709 > <PUBCHEM_SHAPE_MULTIPOLES> 599.78 20 2.71 1.66 14.34 0.07 -0.1 14.89 8.56 2.38 0.44 -1.16 0.26 0.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 1255.49 > <PUBCHEM_SHAPE_VOLUME> 337.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM041994: 3-oxocholest-4-en-26-oate
