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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 FDB003265 (Ethyl methyl sulfide)
12230 -OEChem-09042103323D 12 11 0 0 0 0 0 0 0999 V2000 0.6154 0.7554 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0396 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 -1.1605 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 -1.1605 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 0.7028 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 0.7028 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 -0.7039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -0.9370 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 0.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -0.9369 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12230 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.46 2 0.23 4 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 3 hydrophobe 1 4 hydrophobe > <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> 00002FC600000001 > <PUBCHEM_MMFF94_ENERGY> 2.3897 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 18410856577062323335 16714656 1 10881407529731221864 20096714 4 8790882982349737214 5460574 1 18410856551049867975 > <PUBCHEM_SHAPE_MULTIPOLES> 86.17 2.87 0.89 0.64 0.04 0.1 0 -0.27 0 -0.11 0 -0.01 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 126.493 > <PUBCHEM_SHAPE_VOLUME> 65.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003265 (Ethyl methyl sulfide)