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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
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Showing structure for T3D3977: Methylparaben
7456 -OEChem-09042104433D 19 19 0 0 0 0 0 0 0999 V2000 -2.4002 -0.8394 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 -0.3105 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 1.4612 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 0.1886 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 1.3039 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2429 -1.0946 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 1.1361 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 -1.2625 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 -0.1470 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7479 0.3633 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8313 -0.7992 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 2.3123 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 -1.9917 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 2.0131 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 -2.2643 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2008 -1.8280 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1933 -0.2939 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -0.2941 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 0.5652 -0.0019 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 9 1 0 0 0 0 2 19 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7456 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.43 10 0.63 11 0.28 12 0.15 13 0.15 14 0.15 15 0.15 19 0.45 2 -0.53 3 -0.57 4 0.09 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 donor 1 3 acceptor 6 4 5 6 7 8 9 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> 3 > <PUBCHEM_CONFORMER_ID> 00001D2000000001 > <PUBCHEM_MMFF94_ENERGY> 29.8116 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18411970360745104912 11062470 55 12757144688567038855 12032990 46 18341056237631435822 12897270 3 18408882958048716823 12932764 1 17203598285615475685 14325111 11 18410573989647086368 16945 1 18410575123349491558 20201158 50 18407760343723654219 21040471 1 18338516455954874464 21501925 9 18336816550737975626 23402655 69 18196357144805180421 23552423 10 18261396619782066821 2748010 2 18267866077538628462 5084963 1 18342459265585943072 528886 8 18339073792074810200 8809292 202 18115030826147220139 > <PUBCHEM_SHAPE_MULTIPOLES> 208.77 5.42 1.45 0.59 1.8 0.18 0 -1.06 0 0.05 0 -0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 435.192 > <PUBCHEM_SHAPE_VOLUME> 119.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3977: Methylparaben