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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for #
3704751 -OEChem-10081920253D 17 16 0 0 0 0 0 0 0999 V2000 1.5811 0.0794 0.0014 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 0.8235 1.2591 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5716 -0.9960 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 0.9031 -1.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 0.1745 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 -0.7867 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4636 -0.5774 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 0.3796 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0819 0.8107 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 0.8457 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 -1.4545 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 -1.3985 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5282 -1.2237 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5228 -1.2259 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6282 1.0172 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5858 -0.1798 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 1.0237 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 M CHG 1 2 -1 M END > <PUBCHEM_COMPOUND_CID> 3704751 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 7 2 4 5 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 1.34 2 -0.82 3 -0.82 4 -0.82 6 0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 hydrophobe 4 1 2 3 4 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 1 > <PUBCHEM_CONFORMER_ID> 003887AF00000001 > <PUBCHEM_MMFF94_ENERGY> 5.5782 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.441 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 15913323580896021147 12932741 1 17632021965229499919 12932764 1 18059861709468768047 14325111 11 18410856585842304911 14390081 3 18202560688024047721 170605 34 17096095829917632884 21040471 1 18339079422682119502 3248919 1 18114175389136815875 5084963 1 18335421244570060099 5460574 1 9223232944734631175 > <PUBCHEM_SHAPE_MULTIPOLES> 150.88 4.88 0.99 0.89 3.72 0.05 0.02 -0.12 -0.01 -0.31 -0.01 -0.45 -0.26 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 265.225 > <PUBCHEM_SHAPE_VOLUME> 99.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xadabb7d0>