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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB023118 (16beta-Hydroxystanozolol)
14299609 -OEChem-03232314323D 57 61 0 1 0 0 0 0 0999 V2000 5.1844 -1.4527 -0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4788 1.1546 -0.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7820 0.3585 0.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2619 -0.8962 0.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 0.5708 0.4018 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8201 -0.7013 -0.2155 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7944 0.8777 -0.1366 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1406 -0.3323 0.1774 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6182 -0.0858 -0.3058 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2472 -0.6659 0.4215 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9190 -1.8898 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 -1.6802 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1204 1.2704 0.3388 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2909 1.6241 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 2.1734 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6161 0.8489 0.3979 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1943 2.4518 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 -1.2621 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 -0.6455 -1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 -0.0292 -1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 1.6281 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 -1.1936 1.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 -0.8857 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4228 0.4123 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1568 -1.6504 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 0.4224 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 1.0276 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 -0.4060 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8986 -2.0298 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3111 -2.8209 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 -1.7642 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 -2.5122 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0946 1.1253 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2312 2.1135 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 2.4060 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 3.0248 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 2.1151 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 1.1631 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5547 3.3493 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2118 2.6851 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 -1.5314 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 -2.1562 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 0.1743 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3636 -1.5754 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 -0.5191 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 0.7457 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 -0.9820 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7118 0.1734 -2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6524 2.0169 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9522 2.4134 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6286 -0.6827 2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1104 -2.2693 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3289 -1.0734 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0610 -1.3317 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3025 0.6555 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2607 -2.7230 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4423 1.1248 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 54 1 0 0 0 0 2 16 1 0 0 0 0 2 55 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 3 57 1 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14299609 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 10 0.28 16 0.28 18 0.18 2 -0.68 21 0.18 23 -0.18 24 -0.33 25 0.14 3 0.3 4 -0.71 54 0.4 55 0.4 56 0.15 57 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 5 3 4 23 24 25 rings 5 5 6 10 14 16 rings 6 5 6 7 8 11 12 rings 6 7 8 9 13 15 17 rings 6 9 13 18 21 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00DA31D900000001 > <PUBCHEM_MMFF94_ENERGY> 95.3543 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.009 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18342164618904722992 10447042 23 18334566953973604694 10906281 52 18338537290925539147 11488393 25 17130165104048387222 11578080 2 17097762470770924559 11963148 33 18410849984278345311 12011746 2 18411417324172230159 12107183 9 17687741640990981345 12166972 35 17821731620039835404 12236239 1 17894630340035044635 12516196 113 18272369802231694969 12553582 1 18130495414226171236 12788726 201 18272094876584654736 13140716 1 18197488730557457194 13224815 77 18410856538355000080 13402501 40 18411701006324449987 13533116 47 17676481705857464194 13544653 18 18260275161451696097 13675066 3 17917987265543896754 13685833 64 18334581278644377667 13862211 1 18412258454678173899 14178342 30 18053376600967632864 14341114 176 18408326592111472171 14341114 328 18411982459710338035 14787075 74 18335702762543916707 14790565 3 18340774831036936033 14955137 171 17703796950134566401 15196674 1 18411419492434661665 15788980 27 18273491264883484767 15927050 60 17550668158955328052 17349148 13 17967534549383788554 17492 89 18265892445904468194 17844677 252 18410580569426447985 1813 80 17603871091592846949 18681886 176 18411419527701754832 19141452 34 17775282798521807103 1979834 28 17632579348873702766 200 152 18343300375297032249 20028762 73 18059288872548955799 20261772 1 17988920089230392510 21033648 29 16844998023273244875 21267235 1 18412270523061418083 21279426 13 18338234848008283781 21421861 104 18044090159628824874 21682296 61 17773888497144487910 22182313 1 17773599325538494325 23402539 116 18341607127459082407 23522609 53 18194151614094386993 23557571 272 18201727206132489756 23559900 14 18053943952941058182 239999 70 18272093794780020150 2871803 45 18408322172563666410 3004659 81 18187083936381234786 335352 9 18411136953413798725 3411729 13 18198053888620350488 34797466 226 16415203424453242192 350125 39 18411701001755572249 3680242 22 18335983073378989642 3886686 26 17039483819135028394 4073 2 17895480339854125291 4214541 1 18410573951266784849 4325135 7 18187649132544659796 465052 167 18412548733894684238 5104073 3 18341608179272506928 5283173 99 18042113281268095549 5486654 2 18337396036473748462 59755656 215 18337678525052971134 9709674 26 18269840817544032455 > <PUBCHEM_SHAPE_MULTIPOLES> 492.79 12.43 2.16 1.1 5.11 0.57 0.24 -2.71 -1.5 0.01 -0.22 -0.87 -0.24 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 1073.585 > <PUBCHEM_SHAPE_VOLUME> 265.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023118 (16beta-Hydroxystanozolol)
