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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM027509: 5-Hydroxyauranetin
11079623 -OEChem-09042105183D 48 50 0 0 0 0 0 0 0999 V2000 -0.2717 -0.5840 0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 -2.6901 0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6437 2.8571 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1571 -2.2945 0.1583 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1849 0.2605 0.1158 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 2.4203 0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0665 3.2624 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5225 -1.1783 -0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 0.9668 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0737 -0.3247 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1521 0.4853 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 -1.4227 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9754 1.1714 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 2.1063 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 1.7820 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 -1.2228 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 0.0720 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 0.0503 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2011 -0.1759 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2474 -0.1366 1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5335 -0.5886 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5797 -0.5493 1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2228 -0.7754 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 -3.3198 -1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9556 3.2357 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0712 -2.4349 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 0.3777 1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1677 -1.3501 1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 -0.0415 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 0.0354 2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0287 -0.7644 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0552 -0.6751 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 3.0987 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 -4.3195 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 -3.4183 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 -2.7538 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 2.4549 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0546 3.5074 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5987 4.1200 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0487 -2.0320 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1919 -3.5034 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 -1.9549 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8803 0.5184 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 1.2441 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6551 -0.5326 1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1941 -1.6725 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6944 -2.1427 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2324 -0.4056 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 26 1 0 0 0 0 5 17 1 0 0 0 0 5 27 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 14 2 0 0 0 0 8 23 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 23 2 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11079623 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.16 10 0.08 11 0.05 12 0.08 13 0.08 14 0.47 15 0.09 16 0.08 17 0.08 18 0.03 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.45 4 -0.36 5 -0.36 6 -0.53 7 -0.57 8 -0.36 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 6 1 9 10 11 14 15 rings 6 18 19 20 21 22 23 rings 6 9 10 12 13 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 4 > <PUBCHEM_CONFORMER_ID> 00A90FC700000001 > <PUBCHEM_MMFF94_ENERGY> 133.3593 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.876 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18338801088054645362 10688039 33 18113900455379778477 1100329 8 18196365038669629170 11963148 33 18334850670955964530 12107183 9 18055085268229026505 12236239 1 17846503681791390129 12516196 113 18411138048007824003 12553582 1 18340476812114960359 12596602 18 17060341829285767003 12623949 98 17702677549035918190 13140716 1 18194962078595789992 13402501 40 18259989301319203387 13533116 47 18271810167929644913 13540713 4 18267008488998470836 13544653 18 18335141972948638565 13685833 64 18261114110456839859 13782708 43 17531245097794726035 14790565 3 17182228448481419500 14840074 17 18201719561428573287 14863182 85 18411989061449852654 15196674 1 18339358548923551488 15927050 60 17620477247699139676 16728300 4 17679553707254874514 17357779 13 18261099773550395125 17492 89 18193553368289319442 1813 80 18341628000805053421 19591789 44 18340768152789545566 200 152 18343297063819322113 20028762 73 18130784620107410246 20645477 70 18335136518371639227 21033650 10 16226042242058100533 21197605 99 18122914397802317499 21267235 1 18411423903856464150 21279426 13 18261667083143554589 21623969 137 18335704974568469483 21641784 216 18041013812268291772 221490 88 18337952277719986372 22182313 1 18338499864554661196 22393880 68 18192991509499749406 23559900 14 18337660906764527540 25222932 49 17677889213880034323 2871803 45 18333729091827256554 3178227 256 18337956799829880537 34797466 226 16588311634852530549 350125 39 18411134745231363832 3737641 26 18200318697441432743 46194498 28 17603865667244474037 463206 1 18267580389584271735 465052 167 18113335353241085792 5104073 3 18269548339435908704 5309563 4 18410014312801785391 9709674 26 18336265626513686766 > <PUBCHEM_SHAPE_MULTIPOLES> 529.27 13.48 3.4 1.1 10.64 0.97 0.03 -7.37 -3.26 -2.06 1.06 0.72 -0.14 1.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 1153.84 > <PUBCHEM_SHAPE_VOLUME> 289.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027509: 5-Hydroxyauranetin
