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Showing structure for #
338 -OEChem-09032120113D 16 16 0 0 0 0 0 0 0999 V2000 0.2626 -2.1794 -0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2319 1.3945 -0.4792 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -0.6561 0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 0.2094 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4094 -0.9983 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4275 1.4075 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8043 -1.0077 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8223 1.3979 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5108 0.1904 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 0.2418 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0796 2.3632 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3539 -1.9410 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 2.3304 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 0.1831 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3805 -2.9057 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 1.4077 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 338 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.53 10 0.63 11 0.15 12 0.15 13 0.15 14 0.15 15 0.45 16 0.5 2 -0.65 3 -0.57 4 0.09 5 0.08 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 10 anion 6 4 5 6 7 8 9 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> 4 > <PUBCHEM_CONFORMER_ID> 0000015200000001 > <PUBCHEM_MMFF94_ENERGY> 27.8862 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.429 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 18117839897809013233 14325111 11 18410575080400026481 16945 1 18338238133267777341 18185500 45 17976820109853530318 21040471 1 18412824694054012216 23552423 10 18335140869041894566 241688 4 17185599014007255723 2748010 2 18410856602710879397 29004967 10 15647048283024173044 369184 2 18413102879165031913 5084963 1 18202282476673803808 > <PUBCHEM_SHAPE_MULTIPOLES> 188.19 3.22 1.81 0.63 0.61 0.36 0 -0.49 -0.06 -0.05 0.09 0.04 -0.03 -0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 398.38 > <PUBCHEM_SHAPE_VOLUME> 105.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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InChI
Structure for EE001487 (Salicylic acid)
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3D Structure for EE001487 (Salicylic acid)
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338 -OEChem-09032120113D 16 16 0 0 0 0 0 0 0999 V2000 0.2626 -2.1794 -0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2319 1.3945 -0.4792 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -0.6561 0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 0.2094 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4094 -0.9983 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4275 1.4075 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8043 -1.0077 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8223 1.3979 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5108 0.1904 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 0.2418 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0796 2.3632 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3539 -1.9410 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 2.3304 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 0.1831 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3805 -2.9057 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 1.4077 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 338 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.53 10 0.63 11 0.15 12 0.15 13 0.15 14 0.15 15 0.45 16 0.5 2 -0.65 3 -0.57 4 0.09 5 0.08 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 10 anion 6 4 5 6 7 8 9 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> 4 > <PUBCHEM_CONFORMER_ID> 0000015200000001 > <PUBCHEM_MMFF94_ENERGY> 27.8862 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.429 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 18117839897809013233 14325111 11 18410575080400026481 16945 1 18338238133267777341 18185500 45 17976820109853530318 21040471 1 18412824694054012216 23552423 10 18335140869041894566 241688 4 17185599014007255723 2748010 2 18410856602710879397 29004967 10 15647048283024173044 369184 2 18413102879165031913 5084963 1 18202282476673803808 > <PUBCHEM_SHAPE_MULTIPOLES> 188.19 3.22 1.81 0.63 0.61 0.36 0 -0.49 -0.06 -0.05 0.09 0.04 -0.03 -0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 398.38 > <PUBCHEM_SHAPE_VOLUME> 105.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$