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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB000808 (4-Methylbenzaldehyde)
7725 -OEChem-09042102143D 17 17 0 0 0 0 0 0 0999 V2000 -3.2230 -0.5381 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 -0.0985 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 1.1841 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 -1.2146 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9867 0.2343 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 1.3505 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 -1.0482 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 -0.2773 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4306 0.4080 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8762 2.0614 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3622 -2.2189 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5623 2.3563 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.9322 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5516 -1.1924 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 0.5555 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6342 -0.3348 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 1.4460 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 7 2 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7725 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.57 10 0.15 11 0.15 12 0.15 13 0.15 17 0.06 2 -0.14 3 -0.15 4 -0.15 5 0.09 6 -0.15 7 -0.15 8 0.14 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 6 2 3 4 5 6 7 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> 1 > <PUBCHEM_CONFORMER_ID> 00001E2D00000001 > <PUBCHEM_MMFF94_ENERGY> 20.6651 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18412546509027518538 10857977 72 18410845560260232297 11062470 55 16298387950543233879 12032990 46 18411427193495769582 12897270 3 18409728422102491125 14325111 11 18410855468739351296 16945 1 18410575076141722596 193761 8 17690279734724068070 21040471 1 18266460008340918180 21293036 1 18335990830490592596 23235685 24 18410852161809582276 23402655 69 18194945363464601117 23552423 10 17972887960073152462 2748010 2 18122064470638264110 29004967 10 18408326561993888697 5084963 1 18412545413811007585 > <PUBCHEM_SHAPE_MULTIPOLES> 179.35 4.13 1.33 0.61 0.54 0.12 0 -0.53 0 -0.11 0 -0.03 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 371.526 > <PUBCHEM_SHAPE_VOLUME> 103.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000808 (4-Methylbenzaldehyde)