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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB023787 (4-Hydroxyestradiol)
44348689 -OEChem-05081913533D 45 48 0 1 0 0 0 0 0999 V2000 5.1783 0.7540 -0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1692 1.8897 -0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6208 -0.4443 -0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 -0.0841 -0.6450 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2663 0.5935 0.5996 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7238 0.6322 0.6762 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0561 -0.6992 0.2558 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3288 -0.3895 -0.1602 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1535 -1.3998 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 -0.1782 1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6361 -1.2446 -1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1861 -0.7993 1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1318 1.8004 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9199 0.8371 -1.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4589 -0.5922 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3578 1.9516 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1134 0.6510 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 -1.7692 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5146 0.6915 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6188 -1.7156 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2619 -0.4849 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 1.6236 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4591 0.8215 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 -1.4316 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7987 -1.1809 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3777 -2.1753 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5217 -1.7916 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2127 -0.9695 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0521 0.4994 2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -0.6030 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 -2.2287 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0285 -0.4678 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1194 -1.8899 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2617 1.6449 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 2.7386 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 1.8375 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 0.9596 -2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 0.4241 -2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7546 2.6736 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4859 2.3696 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0557 0.4885 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 -2.7409 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1857 -2.6425 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6078 2.6042 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9660 -1.3536 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 41 1 0 0 0 0 2 19 1 0 0 0 0 2 44 1 0 0 0 0 3 21 1 0 0 0 0 3 45 1 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 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 18 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 19 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44348689 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 2 4 11 3 8 5 7 10 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 0.08 3 -0.53 41 0.4 42 0.15 43 0.15 44 0.45 45 0.45 7 0.14 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 5 4 5 8 10 12 rings 6 15 17 18 19 20 21 rings 6 4 5 6 7 9 11 rings 6 6 7 13 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 193 > <PUBCHEM_CONFORMER_ID> 02A4B51100000001 > <PUBCHEM_MMFF94_ENERGY> 71.0256 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.831 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18334293180189721263 10366900 7 17704352169072839795 10646746 165 18341891878999759800 10759866 29 18187654621707990870 11132069 177 18341332206328002729 11578080 2 13396979032391326793 11963148 33 18340480179470645279 12011746 2 18202284710072667646 12107183 9 17537704504609838000 12236239 1 17676203571937677443 12403259 415 17846491547765240712 12403814 3 17530964662078456709 12670546 56 17530959168340472660 12788726 201 18408890607095866809 13134695 92 15430032154539281926 13140716 1 18197777906848152267 13224815 77 18202287987074646455 13862211 1 18411131468477038259 14115302 16 17749111122807959258 14252887 29 16486980578875624532 14386348 63 17988927772937440847 15196674 1 18341334396545052455 15375358 24 18131627863905022301 15788980 27 16950281789113183821 1601671 61 18343308054371782568 16752209 62 18408316683822426019 16945 1 18271816700063302832 17349148 13 18412537717524895327 17804303 29 18342173405917173697 1813 80 16879342308576286554 18186145 218 12973601119042808445 18681886 176 18411141381224394012 19141452 34 17846216704846003207 19862831 5 17530964704447796251 200 152 16225760813650452138 20279233 1 18060702792529364727 20715895 44 17754163190287082901 21033648 29 17131822158186007067 21267235 1 18410301328201808011 21421861 104 17898003530066786458 22854114 59 17418089927351291698 23175994 123 17131836486334004537 23402539 116 18409161099835406823 23557571 272 18272376342897103060 23559900 14 18269841908930176894 2838139 119 16516507917133238781 296302 2 18410577275122780128 3004659 81 18259985942622752234 34934 24 18412542081354365703 465052 167 18409451422545428723 474 4 16879081926120455364 495365 180 17058914577240449627 5104073 3 18412263913090737834 59755656 215 18342464690821293518 67856867 119 18042688476046566756 7495541 125 18041568065081067243 77492 1 17603867801436790618 9709674 26 18271814483997575183 > <PUBCHEM_SHAPE_MULTIPOLES> 414.56 9.7 1.79 1.2 2.93 0.26 0.03 -0.64 -0.28 1.24 0.14 -1.57 -0.06 -0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 906.371 > <PUBCHEM_SHAPE_VOLUME> 223 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023787 (4-Hydroxyestradiol)