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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM045491: 17-hydroxypregna-4,9(11)-diene-3,20-dione
118138 -OEChem-10101916273D 52 55 0 1 0 0 0 0 0999 V2000 -3.5445 -0.0092 1.9039 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6160 0.1806 -0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1778 0.3264 1.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 0.2611 -0.1126 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3190 -1.0001 0.2489 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0916 -1.0029 -0.3654 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5087 -0.1243 0.4850 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2465 -2.1557 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 -1.6182 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7915 0.3554 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 1.4516 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 0.4140 -0.5647 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9216 -2.1357 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 0.4882 -1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 1.4328 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 -2.1729 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0363 -0.8591 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6709 0.6925 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 1.6560 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3898 0.5206 -2.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5178 1.6336 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 -0.8705 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6253 2.1687 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 0.3673 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 -1.0323 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 -1.1972 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 -3.0466 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1327 -2.4398 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2622 -1.7900 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1383 -2.1852 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 1.4653 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 2.3956 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4373 -3.1016 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 -2.0149 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 1.3932 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2706 0.6159 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 -0.3437 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 2.3961 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 -2.3880 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 -3.0054 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 1.7173 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 2.5823 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 1.4536 -2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 0.5018 -2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -0.3026 -2.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3732 -0.4039 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 2.4851 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 1.7095 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7476 -1.7925 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 2.3660 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 2.6901 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6471 2.5608 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 46 1 0 0 0 0 2 18 2 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 118138 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 10 -0.28 11 0.14 12 0.28 15 -0.29 16 0.14 17 -0.28 18 0.45 2 -0.57 21 0.06 22 -0.14 23 0.06 24 0.49 3 -0.57 38 0.15 46 0.4 49 0.15 6 0.14 7 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 5 4 5 7 8 9 rings 6 12 17 19 21 22 24 rings 6 4 5 6 10 11 15 rings 6 6 10 12 13 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 10 > <PUBCHEM_CONFORMER_ID> 0001CD7A00000001 > <PUBCHEM_MMFF94_ENERGY> 67.8119 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.696 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18260828232975295992 10062212 137 18335697290603022843 10366900 7 16415478250714914955 11089746 13 17775277274882627760 11132069 177 18409736165928785583 11370993 70 18410011026682221187 11578080 2 16952519183802238038 12107183 9 17835522613534095426 12236239 1 17632292350590011911 12403259 415 18259977176684373724 12403260 363 18264764548636671294 12403814 3 17822008718444702383 12507557 5 18410574006695015505 12633257 1 16660365904411756098 12788726 201 17345758477846260641 13140716 1 18267589193876643552 13224815 77 18412833507363989286 13583140 156 17917426566348673339 13675066 3 18113907064875108075 14341114 176 18411984637844215698 14341114 328 18272937163079657792 14787075 74 18338513170305094578 14790565 3 18048606103662551796 15196674 1 18410856581262611450 15375358 24 18273501169199252319 15536298 74 18342745083202085222 15788980 27 17821729459207087328 16945 1 18341344317930075295 17349148 13 18114181969079311466 17980427 23 18261108642784137468 1813 80 16805608040804351254 19784866 9 18409728452425770674 200 152 18273209803255763215 20511986 3 18269255937577177483 20715895 44 18191864531429891533 21033648 29 18115848798500512748 21267235 1 18410865368702629379 21304253 335 18335990752975745397 21421861 104 17969214539201411506 21452121 103 18341330003189296930 21859007 373 17387960981263304853 22182313 1 17896031040470978799 23402539 116 18272363209171961580 23557571 272 17846218924837777398 23559900 14 18271813389345241678 26918003 58 18260546731811894032 296302 2 17418094325656194110 335352 9 18410855447987318670 34797466 226 15482389854054831944 34934 24 18342172250338927191 350125 39 18268151032019181931 3545911 37 18411700976249116310 3633792 109 18268703927670369813 3680242 22 18335983056642043714 4214541 1 18410011048257258417 4340502 62 18334863805439676163 474 4 17967821565010690294 5104073 3 18335427816165669803 542803 24 17894353280585641524 59755656 215 18341056220805001350 9709674 26 18341057336805713439 > <PUBCHEM_SHAPE_MULTIPOLES> 476.3 11.25 2.16 1.15 2.02 0.48 0.32 -3.12 -2.18 -0.28 -0.1 0.04 -0.18 -0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 1032.3 > <PUBCHEM_SHAPE_VOLUME> 258.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045491: 17-hydroxypregna-4,9(11)-diene-3,20-dione
