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Showing structure for FDB000477 (1-(3,4-Dimethoxyphenyl)ethanone)
14328 -OEChem-10012102023D 25 25 0 0 0 0 0 0 0999 V2000 -1.7310 1.6660 -0.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7015 -0.8631 0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 -0.8977 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -0.2033 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8738 0.6310 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 -0.6381 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5012 0.8484 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 -1.4725 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 -1.6899 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 0.0230 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 1.4077 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 2.4507 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3716 -1.2621 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 1.8487 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5737 -2.3076 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 -2.6809 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0629 2.1294 0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0186 1.7140 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4565 1.3706 -0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 2.9294 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 1.8324 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7967 3.2292 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9706 -2.2129 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2752 -0.4920 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4322 -1.3952 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 10 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14328 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 11 10 6 9 12 5 7 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.36 10 0.42 11 0.06 12 0.28 13 0.28 14 0.15 15 0.15 16 0.15 2 -0.36 3 -0.57 4 0.09 5 0.08 6 0.08 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000037F800000001 > <PUBCHEM_MMFF94_ENERGY> 55.6475 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.302 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18408039611002447653 12032990 46 18263368156079965491 12932764 1 17418369212279634214 13380535 21 18195539081629533939 13380535 76 18265894644731869107 14325111 11 18408887317593626436 14614273 12 18114737132061905173 14897335 6 18193553368183291565 16945 1 18337678619240940970 193761 8 18121216472311523403 20510252 161 18341896307206260640 20525323 117 18410858741688949779 21501502 16 18337671902017565570 21524375 3 18122910819819714033 2334 1 18336266760453540258 23402539 116 18340758329772227830 23402655 69 18263904611134005767 23552423 10 18189616055588369538 23559900 14 18337951324601269408 25610 137 18335706104007386735 2748010 2 18264774259452414294 353137 74 18261104205697739531 5084963 1 18343865524025899778 6333449 129 18339359665061167045 > <PUBCHEM_SHAPE_MULTIPOLES> 249.93 5.35 2.18 0.77 2.21 0.96 -0.03 -0.09 -0.85 -1.17 0.33 -0.29 0.02 -0.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 514.571 > <PUBCHEM_SHAPE_VOLUME> 145.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000477 (1-(3,4-Dimethoxyphenyl)ethanone)