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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM046163: (1E)-1,2,3-trichloroprop-1-ene
5370145 -OEChem-10111915003D 9 8 0 0 0 0 0 0 0999 V2000 -1.4535 1.7367 -0.4898 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1167 -1.9182 -0.1622 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 0.6647 -0.0065 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 0.6354 0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1152 -0.5230 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -0.5956 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 0.3113 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 1.2152 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6387 -1.4700 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5370145 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.29 2 -0.14 3 -0.14 4 0.43 6 -0.01 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051F12100000001 > <PUBCHEM_MMFF94_ENERGY> 3.5529 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18340774852521867259 20096714 4 18193280697799789024 21040471 1 18338517417827082224 23552449 1 18339076115741950404 24536 1 17560810887791765690 29004967 10 17834116720504351754 5943 1 15830579532821275603 > <PUBCHEM_SHAPE_MULTIPOLES> 129.09 2.49 2.04 0.78 1.67 0.15 -0.04 -0.61 0.18 -1.35 0.31 -0.12 -0.12 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 208.841 > <PUBCHEM_SHAPE_VOLUME> 90.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM046163: (1E)-1,2,3-trichloroprop-1-ene