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Showing structure for FDB022844 (4-Ethylbenzoic acid)
12086 -OEChem-09032120173D 21 21 0 0 0 0 0 0 0999 V2000 -3.0700 -1.2001 -0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 1.0665 -0.1828 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 0.0039 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1717 -0.0125 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 1.2197 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 -1.1960 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 0.0358 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3814 1.2357 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4099 -1.1801 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 -0.0249 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 0.0519 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 0.8597 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 -0.8884 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5478 2.1614 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 -2.1496 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 2.1935 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 -2.1373 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 -0.9093 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9681 -0.0367 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 0.8618 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0463 -1.1783 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12086 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.65 11 0.63 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.57 21 0.5 3 -0.14 4 0.14 5 -0.15 6 -0.15 7 0.09 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 3 1 2 11 anion 6 3 5 6 7 8 9 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> 1 > <PUBCHEM_CONFORMER_ID> 00002F3600000001 > <PUBCHEM_MMFF94_ENERGY> 26.6531 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.429 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 16732985310184050332 11206711 2 18336257977108523621 12032990 46 18341899622868232730 12897270 3 18412540990031485936 12932764 1 17749377170362252417 14325111 11 18410570703907304312 14911166 2 18411981360177520396 14993402 34 18040436615839062502 15310529 11 16588295064773802048 16945 1 18410848858795121984 18186145 218 18412824689986236040 19026448 4 16630521843166596802 19026448 5 16515681143600891848 193761 8 17617376629092365618 20645476 183 17822586000799474878 21040471 1 18337948016684998457 21293036 1 18408890659041136148 23235685 24 18408317774580478216 23402539 116 18412819175733109214 23402655 69 18196353855039527789 23463225 33 18261948532118203370 23552423 10 18261951967696141209 23559900 14 18342741824049511492 2748010 2 18122339344181682064 5084963 1 18272369827616279475 528886 8 18411129217227983337 > <PUBCHEM_SHAPE_MULTIPOLES> 214.64 5.57 1.34 0.72 0.92 0.01 0.05 0.02 1.12 -0.46 -0.05 0.4 0 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 444.622 > <PUBCHEM_SHAPE_VOLUME> 123.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022844 (4-Ethylbenzoic acid)