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Showing structure for FDB020022 (3-Ethyl-2,5-dimethylpyrazine)
25916 -OEChem-09042104273D 22 22 0 0 0 0 0 0 0999 V2000 0.5305 -1.0643 -0.2388 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 1.7075 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 -0.3225 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 -1.0500 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 1.0389 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 -1.5446 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6746 -0.3955 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8276 1.8477 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 0.9659 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9376 -1.1830 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 -0.4445 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 -1.9204 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 -2.2184 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4538 -2.0932 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8049 -0.7170 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5551 1.4907 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 2.8952 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 1.8305 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 1.5106 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6343 -0.8261 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 -1.0941 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 -2.2445 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25916 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.62 10 0.14 19 0.15 2 -0.62 3 0.17 4 0.14 5 0.17 7 0.17 8 0.14 9 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 6 hydrophobe 6 1 2 3 5 7 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000653C00000003 > <PUBCHEM_MMFF94_ENERGY> 21.1302 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.301 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 8755656248766609798 161256 15 18269280229943891164 16945 1 18124307465753265724 18185500 45 17767115776094487039 193761 8 18411416236949950836 20871998 184 18201154352032184198 20871998 22 18270976699155603894 21040471 1 18051972515586020180 23552423 10 18261110777140094846 241688 4 18408882923425513896 2748010 2 18341322345083247196 29004967 10 18118963839300212299 5084963 1 17988638627175669202 68250623 7 18335434468774520376 > <PUBCHEM_SHAPE_MULTIPOLES> 195.83 3.62 2.03 0.71 0.86 0.52 0.02 -1.58 0.34 -0.78 0.14 -0.2 -0.12 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 395.803 > <PUBCHEM_SHAPE_VOLUME> 115.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB020022 (3-Ethyl-2,5-dimethylpyrazine)