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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB008788 (3-Methylphenol)
342 -OEChem-09032120153D 16 16 0 0 0 0 0 0 0999 V2000 2.3679 -1.0991 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 -0.3077 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 -1.0422 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 1.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 -0.3826 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5181 -1.0126 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 1.7462 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 1.0116 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 -2.1292 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0776 1.6700 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 -1.9685 -0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8419 -1.2032 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2866 -0.4176 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 2.8317 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 1.5375 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 -0.4826 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 342 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.53 10 0.15 14 0.15 15 0.15 16 0.45 2 -0.14 3 -0.15 4 -0.15 5 0.08 6 0.14 7 -0.15 8 -0.15 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 donor 6 2 3 4 5 7 8 rings > <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> 9 > <PUBCHEM_CONFORMER_ID> 0000015600000001 > <PUBCHEM_MMFF94_ENERGY> 17.8294 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 18185500 45 18197777919316283503 21040471 1 17113819051013878053 23552423 10 18188215307981544910 241688 4 18409166571639826153 2748010 2 18410569582831305765 29004967 10 18263363766543683145 > <PUBCHEM_SHAPE_MULTIPOLES> 158.77 2.71 1.69 0.6 0.66 0.44 0 -1.11 0 -0.29 0 0.03 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 327.629 > <PUBCHEM_SHAPE_VOLUME> 92.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008788 (3-Methylphenol)