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Showing structure for FDB000810 (3-(4-Methylphenyl)-2-propenal)
5371802 -OEChem-09042102143D 21 21 0 0 0 0 0 0 0999 V2000 -4.7537 0.5532 0.1894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 0.2034 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -0.3517 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 1.2465 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 -1.1174 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4501 0.9690 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 -1.3949 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1926 0.5005 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 -0.6410 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 0.2363 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8174 -0.2041 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1514 2.2793 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9923 -1.9385 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 1.8109 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5924 -2.4305 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7862 -0.3142 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 1.4077 -0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 0.6399 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6757 -1.6600 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 1.2610 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9777 -1.2525 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5371802 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 10 -0.14 11 0.5 12 0.15 13 0.15 14 0.15 15 0.15 19 0.15 2 -0.14 20 0.15 21 0.06 3 0.03 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 0.14 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051F79A00000001 > <PUBCHEM_MMFF94_ENERGY> 25.69 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18409168805059554622 11062470 55 18060419122829393721 11471102 20 18410007723783539007 12346645 6 18272371945072398014 12932764 1 16916771964617152751 13380535 76 18410012160553860107 13922767 16 18341328967627470481 14144814 61 18412827958603645219 14325111 11 18410856594395238311 14993402 34 17846499244272580428 15775835 57 18343864441593803901 20201158 50 18333452036377252779 20279233 1 17676493843498053379 20645477 70 18339357453512167215 20871998 22 18053664672919677494 23402539 116 16559028281556585253 23402655 69 18342170034505015901 449060 62 18411702084419178938 528886 8 18411414042421765498 53655031 270 18413107243046990040 53812653 166 18340763831946866392 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 7.42 1.24 0.62 5.81 0.13 -0.01 -1.43 0.56 -0.59 -0.01 -0.03 0 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 453.149 > <PUBCHEM_SHAPE_VOLUME> 127.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000810 (3-(4-Methylphenyl)-2-propenal)