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Showing structure for FDB016172 (2-Ethyl-2,5-dihydro-4,5-dimethylthiazole)
5362584 -OEChem-09042108123D 22 22 0 1 0 0 0 0 0999 V2000 -0.1119 -1.6845 0.7767 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 0.9830 0.4057 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0223 -0.2785 0.6629 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4973 -0.6779 0.2053 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 0.7409 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 -0.5042 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 -1.1041 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8934 1.8817 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 0.6437 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 -0.1946 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3285 -0.7524 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5239 -0.6085 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 -1.4310 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1293 -0.9541 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2277 -2.1568 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7842 -0.5114 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4181 2.8350 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 1.7630 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 1.8863 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5287 1.5792 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5362 0.8031 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 0.4212 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5362584 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 6 11 8 5 3 12 7 4 2 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.46 2 -0.7 3 0.48 4 0.29 5 0.33 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 9 hydrophobe 5 1 2 3 4 5 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0051D39800000001 > <PUBCHEM_MMFF94_ENERGY> 11.1837 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12716758 59 18271525295433342714 12897270 3 18341050830156619630 12932764 1 18131079242337092306 13024252 1 17968671508857798498 137420 1 17052116374049846265 14128692 85 16986873686203904286 16945 1 18339073903691283826 18185500 45 18048581643169108139 18342897 96 18336555936322528148 19837323 101 18335435546747845898 20653085 51 18190199917964057564 21040471 1 18052807062180899401 23211744 25 18411129268693874336 23552423 10 18263076613536311266 241688 4 18198053892629883195 29004967 10 15913608371909276714 528862 383 17610060074989106235 68250623 7 18120662327394415563 > <PUBCHEM_SHAPE_MULTIPOLES> 184.08 3.39 1.8 0.98 2.18 0.18 -0.15 0.81 -1.11 -0.91 0.16 -0.15 -0.28 -0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 342.529 > <PUBCHEM_SHAPE_VOLUME> 117.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016172 (2-Ethyl-2,5-dihydro-4,5-dimethylthiazole)