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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM006693: 4-METHYL-4-PENTEN-2-ONE
19543 -OEChem-09042103493D 17 16 0 0 0 0 0 0 0999 V2000 -1.0794 -0.6308 1.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0788 0.3599 -0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 0.0413 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 -0.0404 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 1.1210 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6153 0.2898 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8584 -1.1408 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 -0.1773 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 1.4314 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8070 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 1.3947 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 2.0126 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 -0.2529 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6957 1.3666 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3616 -0.0060 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 -1.9132 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 -1.3637 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 19543 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 12 6 2 16 3 7 11 8 15 4 9 5 13 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.57 16 0.15 17 0.15 2 0.2 3 -0.28 4 0.45 5 0.14 6 0.06 7 -0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 1 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 5 > <PUBCHEM_CONFORMER_ID> 00004C5700000001 > <PUBCHEM_MMFF94_ENERGY> 4.3273 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 12932741 1 18336554883844511366 16714656 1 16588313734943955415 20096714 4 17131553959021824880 21040471 1 17095236982523990487 23552423 10 15625681422095815573 23552449 11 18342165623141040466 24536 1 17967822690165514869 29004967 10 18411986845003647050 > <PUBCHEM_SHAPE_MULTIPOLES> 138.19 3.26 1.07 0.95 1.15 0.04 -0.13 0.13 0.12 -0.82 -0.05 0.25 -0.03 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 251.966 > <PUBCHEM_SHAPE_VOLUME> 88.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM006693: 4-METHYL-4-PENTEN-2-ONE