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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB002543 (Bergaptol)
5280371 -OEChem-09042100593D 21 23 0 0 0 0 0 0 0999 V2000 2.8452 -1.5863 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9828 -1.2720 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 2.6436 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2589 -1.0168 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 0.4386 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 0.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 -0.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 1.2845 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6978 -0.6809 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 -1.5521 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 0.6265 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7653 1.5267 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 -0.6301 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 0.9568 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 -0.5069 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 -2.6291 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7906 1.5626 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 2.6075 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8269 -0.9939 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 1.5640 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 3.0828 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 15 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 9 10 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5280371 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.28 10 -0.15 11 -0.15 12 -0.18 13 -0.01 14 -0.14 15 0.71 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.23 20 0.15 21 0.45 3 -0.53 4 -0.57 6 0.03 7 0.14 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 3 donor 1 4 acceptor 5 1 5 7 11 13 rings 6 2 6 9 12 14 15 rings 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0050927300000001 > <PUBCHEM_MMFF94_ENERGY> 40.6477 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.577 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410851044965481288 10967382 1 18338799038642692422 11132069 177 18338793425241872912 11471102 20 18410287038760984415 11543360 7 15791744034677550791 11769659 78 18410569565730466787 11806522 49 18337951289687604207 12032990 46 18411986823470996214 12382932 28 18269274560465708784 13140716 1 17978506760711761490 13221675 6 18410574002510895759 14115302 16 17677061234068103775 14144814 61 18411136922262227195 14325111 11 18410856533912274752 15196674 1 18410575067488510468 15375462 189 18187931620874929843 15442244 35 18339362942237154600 15536298 74 18271806856393938176 16945 1 18338799034400524614 18522853 276 18413106164825497961 193761 8 17834114525839041990 200 152 18131340922025709877 20201158 50 18408886239203543755 20510252 161 18272933786707946841 20559304 39 18410295856107478796 21267235 1 18410865347227688974 21501502 16 18410015407517091121 21501925 9 18409721868182825058 221490 88 18191593157973401587 2334 1 18410855425905677422 23402539 116 18270951376022879190 23402655 69 18340757145020650253 23463225 33 18336828598126502438 23559900 14 18269270163368717806 2748010 2 18339922602161172756 2871803 45 18334288760758200463 3312278 4 18339643321870786113 335352 9 17906453225433635612 5104073 3 18411136913651174953 528886 8 18339355275773220346 53812653 166 18271238421825373888 7364860 26 18269836595807783032 8809292 202 18187651353021912731 9709674 26 18411143523632839966 > <PUBCHEM_SHAPE_MULTIPOLES> 285.22 6.12 1.96 0.59 1.16 0.66 0 -1.56 0 -0.05 0 -0.02 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 648.104 > <PUBCHEM_SHAPE_VOLUME> 150 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002543 (Bergaptol)