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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB011160 (Trimethylthiazole)
61653 -OEChem-09042105123D 17 17 0 0 0 0 0 0 0999 V2000 -0.5651 1.5061 0.0001 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6546 -1.0774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9219 0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -0.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 0.0061 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 1.3863 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 -1.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8780 0.0054 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 0.7056 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 2.0211 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 2.0224 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -2.7644 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 -1.7009 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -1.7011 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 0.5082 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 0.5080 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 -1.0201 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61653 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.08 2 -0.57 3 -0.14 4 0.05 5 0.2 6 0.18 7 0.18 8 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 5 1 2 3 4 5 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 0000F0D500000001 > <PUBCHEM_MMFF94_ENERGY> 5.5179 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 18185500 45 18341890843997030943 21040471 1 18194402422914043328 23235685 24 18336542840761747868 23552423 10 18262523589146393639 23552449 1 17617936937772963478 241688 4 18048316643744986784 2748010 2 18337387115505135733 29004967 10 18260554449978933705 5084963 1 18129376003930250523 > <PUBCHEM_SHAPE_MULTIPOLES> 163.5 3.13 1.82 0.62 1.36 0.05 0 -0.02 0 -1.04 0 0 -0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 315.262 > <PUBCHEM_SHAPE_VOLUME> 102.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011160 (Trimethylthiazole)