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Showing structure for FDB010931 (3,5-Diethyl-2-methylpyrazine)
28906 -OEChem-09042105023D 25 25 0 0 0 0 0 0 0999 V2000 0.3842 -0.7928 -0.4935 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 1.8615 0.2401 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 -0.3374 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9738 -1.3178 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 0.1026 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1342 0.9662 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 -0.3654 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1095 1.4063 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 -2.0665 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5296 1.4572 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3726 -0.9140 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -0.8460 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 -2.0528 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 -1.1511 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4004 0.4499 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 2.1331 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 -2.6111 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1442 -2.7922 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7126 -1.3863 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0612 0.8763 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 2.5003 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0812 1.4229 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 -0.1455 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3962 -1.2600 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 -1.7578 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 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 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 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 28906 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 8 10 6 2 4 12 7 11 9 3 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.62 10 0.14 16 0.15 2 -0.62 3 0.17 4 0.14 5 0.17 6 0.17 7 0.14 8 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 9 hydrophobe 6 1 2 3 5 6 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 3 > <PUBCHEM_CONFORMER_ID> 000070EA00000005 > <PUBCHEM_MMFF94_ENERGY> 20.3961 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.375 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18272643563220236570 12423570 1 8036481073305600823 12932764 1 17603867763277918332 13380535 76 18269834207884704631 161256 15 18054237801533737397 16945 1 18267873791299995852 20653091 64 18188489202451689440 20715346 28 17775568628574055206 20871998 184 18202282498159410926 20871998 22 18199484301286161214 21040471 1 18125729988860033965 21501502 16 18339083795064419365 23552423 10 18189620612511578572 2748010 2 18270959149776645268 369184 2 18261388893484164844 68250623 7 18263373631893930632 75552 356 18411976927929571778 > <PUBCHEM_SHAPE_MULTIPOLES> 216.41 4.42 2.05 0.81 2.38 0.02 0.05 -1.63 0.75 -1.38 0.36 0.09 -0.2 -0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 434.534 > <PUBCHEM_SHAPE_VOLUME> 128.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010931 (3,5-Diethyl-2-methylpyrazine)