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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB008754 (Hydroxytyrosol)
82755 -OEChem-09032121073D 21 21 0 0 0 0 0 0 0999 V2000 2.9152 1.1206 0.9377 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 2.0058 -0.2254 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2137 -0.3461 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8192 -0.3864 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -0.4050 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 0.8116 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 -1.5665 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 -0.1643 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 0.8294 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 -1.5486 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 -0.3506 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 0.3605 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 -1.3648 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 1.7355 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -2.5059 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -0.2073 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 -0.9103 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 -2.4750 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 1.7780 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8565 1.8328 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 -1.2502 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 11 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 82755 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 7 10 11 5 8 4 1 9 6 12 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 10 -0.15 11 0.08 14 0.15 15 0.15 18 0.15 19 0.4 2 -0.53 20 0.45 21 0.45 3 -0.53 4 -0.14 5 0.14 6 -0.15 7 -0.15 8 0.28 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 6 4 6 7 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 18 > <PUBCHEM_CONFORMER_ID> 0001434300000002 > <PUBCHEM_MMFF94_ENERGY> 22.5727 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.376 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18334860540731540803 12932764 1 18202285788368149166 14325111 11 18337111164014285438 15310529 11 15123519068559459991 16945 1 18335428984053849759 20645464 45 18273495667562495254 20871998 184 18270969071204048015 21028194 46 18342741784540302422 21040471 1 18190751838056412582 23211744 41 18273216365543967422 23552423 10 17536045697982395302 2748010 2 18118695309513356423 369184 2 18342734130776822550 5084963 1 18340222803242870646 53812653 166 18268149764365519593 6333449 129 18410853218371680165 > <PUBCHEM_SHAPE_MULTIPOLES> 208.77 4.39 1.62 0.81 1.56 0.17 0 0.59 1.04 -0.66 0.02 0.36 0.05 0.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 430.959 > <PUBCHEM_SHAPE_VOLUME> 120.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008754 (Hydroxytyrosol)