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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB011854 (Quinoline)
7047 -OEChem-09042105363D 17 18 0 0 0 0 0 0 0999 V2000 1.1893 1.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 -0.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 -1.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -1.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 -0.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4027 0.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 -0.6838 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 0.6942 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 -2.4818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 -2.4779 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 2.4691 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 -1.2247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 1.2553 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3782 -1.1958 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 1.2997 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 2 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 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7047 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.62 10 0.16 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 3 0.31 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 6 1 2 3 5 9 10 rings 6 2 3 4 6 7 8 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> 1 > <PUBCHEM_CONFORMER_ID> 00001B8700000001 > <PUBCHEM_MMFF94_ENERGY> 28.8291 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.254 > <PUBCHEM_SHAPE_FINGERPRINT> 12524768 44 18340491058241802343 12897270 3 18410574006636850255 14325111 11 18410855460133670401 16945 1 18410856555365960263 18185500 45 18410854399297749895 193761 8 15672386902074410287 19973954 147 18411140229350108709 21040471 1 18410856529685866244 23402655 69 18268412557099870877 23552423 10 18260831522424242246 241688 4 18335420127752157720 2748010 2 18410574015221503623 29004967 10 18335424585933323250 369184 2 18409445882068868979 5084963 1 18272369763028298115 528886 8 18411414012072034403 > <PUBCHEM_SHAPE_MULTIPOLES> 200.81 3.53 1.65 0.61 0.1 0 0 0.01 0 -0.04 0 -0.01 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 442.583 > <PUBCHEM_SHAPE_VOLUME> 107.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011854 (Quinoline)