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Showing structure for FDB008722 (4-Ethylbenzaldehyde)
20861 -OEChem-09042104133D 20 20 0 0 0 0 0 0 0999 V2000 -3.5847 -0.6248 -0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 -0.0057 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 -0.1298 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 1.2543 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5794 -1.1496 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -0.2565 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3853 0.2268 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5873 1.3706 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 -1.0332 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8257 0.3479 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2452 0.7391 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 -1.0004 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 2.1530 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 -2.1370 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2433 -1.1421 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6581 -0.3453 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 0.6203 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 2.3593 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4042 -1.9380 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 1.3701 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 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 6 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 5 9 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20861 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 4 5 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.57 10 0.42 13 0.15 14 0.15 18 0.15 19 0.15 2 -0.14 20 0.06 3 0.14 4 -0.15 5 -0.15 7 0.09 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 6 hydrophobe 6 2 4 5 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> 1 > <PUBCHEM_CONFORMER_ID> 0000517D00000001 > <PUBCHEM_MMFF94_ENERGY> 20.3489 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 17775284979979765871 11062470 55 13695869220622970175 11206711 2 18335414621704473589 12032990 46 18412268349871295819 12897270 3 18410007706619519956 14128692 85 18341891943614225213 14325111 11 18410008823316376136 14911166 2 18408885143886448775 14993402 34 17967256403196552094 15310529 11 16515675624462427840 16945 1 18408880732949741433 193761 8 17688872359624256554 20645476 183 17604160310638594014 21040471 1 18408878568302016041 21293036 1 18334861631906441716 23235685 24 18408036303740440320 23402539 116 18341322319513663302 23402655 69 18122321525312431149 23552423 10 18043811102881848116 2748010 2 18120651598091037955 5084963 1 18272368672111970657 > <PUBCHEM_SHAPE_MULTIPOLES> 199.93 5.12 1.26 0.74 0.13 0.16 -0.05 -0.73 -1.08 -0.17 0.06 0.36 -0.02 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 410.382 > <PUBCHEM_SHAPE_VOLUME> 116.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008722 (4-Ethylbenzaldehyde)