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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB016304 (2,4-Dimethyl-5-vinylthiazole)
5362563 -OEChem-09042108183D 18 18 0 0 0 0 0 0 0999 V2000 -0.7392 1.5152 -0.0538 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 -1.0344 0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 -0.8372 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 0.4762 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7565 0.1359 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 -2.0333 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 0.3264 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 1.0177 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 0.4334 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4907 -2.9264 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 -1.9535 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5272 -2.2024 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 0.8960 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5941 0.8549 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7326 -0.6408 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 1.9984 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 0.9442 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 -0.5154 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 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 8 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5362563 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.08 16 0.15 17 0.15 18 0.15 2 -0.57 3 0.05 4 -0.01 5 0.2 6 0.18 7 0.18 8 -0.11 9 -0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <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> 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> 0051D38300000002 > <PUBCHEM_MMFF94_ENERGY> 12.6188 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18333450962640781333 12423570 1 14022987544779645582 13380535 76 18409445899296594219 14325111 11 18410856606990139232 161256 15 18266184924264884302 16945 1 18410014329464482085 193761 8 17906171750341165820 20871998 184 17839750596889703990 21040471 1 18338801246429955940 23235685 24 18409162229417314060 23402655 69 18268412561611232933 23552423 10 18190748535252954991 2748010 2 18122063379627082053 29004967 10 18260276243498709033 369184 2 17988358281986263056 5084963 1 18201723967943601720 528862 383 18262510403713099450 528886 8 18411414042099862720 > <PUBCHEM_SHAPE_MULTIPOLES> 184.08 3.94 1.72 0.63 0.63 0.58 0 -0.83 0.35 -0.49 -0.06 -0.03 -0.03 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 360.612 > <PUBCHEM_SHAPE_VOLUME> 113.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016304 (2,4-Dimethyl-5-vinylthiazole)