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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB029696 (3-ethylphenol)
12101 -OEChem-10201915583D 19 19 0 0 0 0 0 0 0999 V2000 -2.4320 1.5277 -0.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -0.0517 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2633 0.3334 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1421 0.9303 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 -1.3939 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 0.6108 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 0.5699 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 -1.7542 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8042 -0.7723 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 1.2211 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7673 -0.4596 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1141 1.9785 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 -2.1682 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 -0.2727 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 0.8888 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 1.4309 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0781 -2.7992 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -1.0662 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2882 1.1009 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12101 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.53 12 0.15 13 0.15 17 0.15 18 0.15 19 0.45 2 -0.14 3 0.14 4 -0.15 5 -0.15 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 donor 1 6 hydrophobe 6 2 4 5 7 8 9 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> 9 > <PUBCHEM_CONFORMER_ID> 00002F4500000001 > <PUBCHEM_MMFF94_ENERGY> 17.522 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18339631347760200709 12716758 59 18342740732357736922 14325111 11 18410292506243861024 16714656 1 18339363088176449702 16945 1 18339354296315175819 20645464 45 17845641672853744024 20653085 51 18261128378032339236 21040471 1 18339916035061257546 23235685 24 18411415085882611921 23552423 10 18334009458945485186 2748010 2 18339924805548240127 29004967 10 16056606503463295226 369184 2 18201716310043117882 5084963 1 18058733631628313130 > <PUBCHEM_SHAPE_MULTIPOLES> 179.35 3.55 1.62 0.73 1.99 0.28 0.02 -1.14 0.59 -0.91 0.04 0.28 -0.02 -0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 366.47 > <PUBCHEM_SHAPE_VOLUME> 104.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB029696 (3-ethylphenol)