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Showing structure for FDB002870 (1-(4-Methoxyphenyl)-1-penten-3-one)
5803450 -OEChem-09042103153D 28 28 0 0 0 0 0 0 0999 V2000 -4.4559 -0.6531 -0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 1.3168 0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4312 0.2690 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4464 -0.9290 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8303 -1.0507 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3538 1.2862 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 0.5987 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 -0.3490 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1891 -1.3619 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7128 0.9752 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 0.1568 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9941 -0.2800 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8723 -0.4096 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3646 0.4305 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 -1.7208 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 -1.3467 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1355 -1.8678 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 2.3221 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 1.6394 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 -2.3944 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3898 1.8100 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8294 -1.3224 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0347 0.3803 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0984 0.0056 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5814 -1.2185 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3258 1.1395 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3743 0.0071 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2104 0.9192 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 11 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 10 2 0 0 0 0 6 18 1 0 0 0 0 7 12 2 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 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 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5803450 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 16 4 13 6 12 14 10 3 7 9 15 5 11 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.36 10 -0.15 11 0.49 12 -0.14 14 0.28 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 3 0.03 4 0.06 5 -0.15 6 -0.15 7 -0.18 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 6 3 5 6 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00588DBA00000001 > <PUBCHEM_MMFF94_ENERGY> 40.5175 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10968037 39 18407762551415666862 11315181 36 18343588447443846944 11401426 45 18411696600041302133 12236239 1 17312822671497272566 12815109 37 18342458140705451022 13288520 33 18412546496168997029 13533116 47 13901916557755440958 13690532 89 18408604759878890829 14115302 16 18040724700628101246 14123238 8 18202565073048454782 14911166 2 18408317796482517741 15048467 5 13190333553092069351 15196674 1 18338516446948098057 15242439 84 18409167714348812546 17834072 8 18334010583941612615 17834076 25 15574715789599033953 18186145 218 16950557843841212420 187816 3 17675925400138931641 200 152 17561081393042200683 20279233 1 18059864964858851814 20645477 70 18202286853984424798 21119208 17 17894912936124852582 21267235 1 18409175410698267338 22485316 2 18201435917181998342 2297311 6 18342749489959726876 23402539 116 18272364274571777453 23557571 272 18335423417866145660 23559900 14 18411696634332761232 26918003 58 17346598581970538266 3004659 81 18188213092585892446 366044 4 18407759231459038835 4214541 1 18411138004868519592 42788 4 18410855464423142101 5104073 3 18410856606974147056 5374978 207 18413101780070194344 542803 24 15791451521898321838 58051976 100 18410574015522612846 69090 78 18343862233922929311 77779 3 18410576197634660488 > <PUBCHEM_SHAPE_MULTIPOLES> 276.37 11.66 1.27 0.63 6.6 0.02 0 -0.91 -1.16 -0.24 0.05 0.03 -0.01 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 563.963 > <PUBCHEM_SHAPE_VOLUME> 161.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002870 (1-(4-Methoxyphenyl)-1-penten-3-one)