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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 CHEM004132: Ethene, methoxy-
7861 -OEChem-10091907283D 10 9 0 0 0 0 0 0 0999 V2000 0.5506 0.5121 0.0712 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 -0.2328 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5272 -0.2973 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7717 0.0179 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 0.4751 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 -0.8861 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9902 -0.8192 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3097 -1.2536 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5852 -0.6832 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9956 0.9778 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7861 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.36 10 0.15 2 0.28 3 -0.07 4 -0.3 8 0.15 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 1 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 4 > <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> 00001EB500000001 > <PUBCHEM_MMFF94_ENERGY> 9.7932 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 11097858496966405742 20096714 4 12540702530441595878 21015797 1 9797961978782051395 5460574 1 9295291637888483055 > <PUBCHEM_SHAPE_MULTIPOLES> 76.45 2.39 0.68 0.62 0.13 0.01 0.01 0.1 0.21 0.02 -0.01 -0.02 0.02 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 127.016 > <PUBCHEM_SHAPE_VOLUME> 53.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004132: Ethene, methoxy-