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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 T3D4870: Trichloroacetic acid
6421 -OEChem-10211911263D 8 7 0 0 0 0 0 0 0999 V2000 1.2231 -1.6658 0.0361 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1448 0.8235 -1.4563 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 0.8956 1.4458 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 1.1525 -0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 -1.1096 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5762 -0.0121 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9324 -0.0842 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 1.1053 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6421 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.29 2 -0.29 3 -0.29 4 -0.65 5 -0.57 6 0.93 7 0.66 8 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 4 acceptor 1 5 acceptor 3 4 5 7 anion > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000191500000001 > <PUBCHEM_MMFF94_ENERGY> 9.3639 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.283 > <PUBCHEM_SHAPE_FINGERPRINT> 137420 1 9306647462905332862 21040471 1 18338234860603125933 24536 1 18113050554096902647 29004967 10 17244449407716855914 5084963 1 17128433622220799512 5943 1 11773545694231406346 > <PUBCHEM_SHAPE_MULTIPOLES> 137.93 1.92 1.57 1.29 0.65 0.51 -0.02 0.11 -0.04 -0.29 0.05 -0.7 -0.6 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 235.443 > <PUBCHEM_SHAPE_VOLUME> 93.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4870: Trichloroacetic acid