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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB012059 (Benzylamine)
7504 -OEChem-09042105443D 17 17 0 0 0 0 0 0 0999 V2000 2.8199 -0.0001 -0.6984 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 0.0001 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 0.0001 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 1.2080 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 -1.2079 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4953 1.2080 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 -1.2080 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1818 -0.0001 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 0.8801 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 -0.8700 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 2.1563 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 -2.1560 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 2.1484 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 -2.1486 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2509 -0.0002 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 -0.8698 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8115 0.0061 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 1 17 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 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7504 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.99 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.36 17 0.36 2 -0.14 3 0.41 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 cation 1 1 donor 6 2 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 00001D5000000001 > <PUBCHEM_MMFF94_ENERGY> 15.618 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 18411138043491278100 15310529 11 16732976518417617945 16714656 1 18410576184211629973 20645464 45 17916849305680097706 21040471 1 18267012856562881961 23552423 10 18189051048424338382 29004967 10 16343701045279984146 369184 2 18411972564116055738 5084963 1 18272368672111899128 > <PUBCHEM_SHAPE_MULTIPOLES> 159.66 3.14 1.36 0.71 1.64 0 -0.01 0 -0.51 -0.57 0.03 0.2 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 324.99 > <PUBCHEM_SHAPE_VOLUME> 92.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012059 (Benzylamine)