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Showing structure for FDB002708 (Juglone)
3806 -OEChem-09042103103D 19 20 0 0 0 0 0 0 0999 V2000 2.5775 1.3510 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 2.7113 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5651 -1.7631 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 0.3349 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -0.8315 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 0.2507 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 1.6605 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -2.0825 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 -0.7561 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 -0.9985 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 -2.1622 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7504 1.6995 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 0.5861 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 -3.0034 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 -1.0832 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -3.1332 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 2.6746 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5683 0.6380 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5091 1.0725 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 7 2 0 0 0 0 3 9 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3806 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.53 10 -0.15 11 -0.15 12 -0.14 13 -0.14 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.45 2 -0.57 3 -0.57 4 0.09 5 0.09 6 0.08 7 0.47 8 -0.15 9 0.47 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 1 2 acceptor 1 3 acceptor 6 4 5 6 8 10 11 rings 6 4 5 7 9 12 13 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> 5 > <PUBCHEM_CONFORMER_ID> 00000EDE00000001 > <PUBCHEM_MMFF94_ENERGY> 35.8029 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.393 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18338517421958434759 12382932 28 18339918221252352450 12423570 1 9981293946328738037 12524768 44 18267589005019388583 13140716 1 18338516343963971882 16945 1 18122344571141134886 193761 8 18338798892597980100 19973954 147 18338800000731398854 21040471 1 17474106501649469062 21501502 16 18410855412888945706 2334 1 18410574015295473410 23552423 10 18334298630239475862 23559900 14 17910960137483910270 241688 4 18338235964129938641 2748010 2 18411136930857443022 2897 32 18265616669984777717 5084963 1 17553750768747216849 528886 8 18339356370757928139 66348 1 18339361864026231415 > <PUBCHEM_SHAPE_MULTIPOLES> 249.93 3.47 2.69 0.59 0.14 0.39 0 -0.41 0 -0.14 0 0 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 554.204 > <PUBCHEM_SHAPE_VOLUME> 132.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002708 (Juglone)