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Showing structure for FDB016294 (Octahydro-2H-1-benzopyran-2-one)
20487 -OEChem-09042108183D 25 26 0 1 0 0 0 0 0999 V2000 -1.0954 -1.0931 0.0528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3293 -0.8086 -0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 0.8186 0.2387 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1954 -0.5759 -0.3291 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8274 1.3312 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 -1.5531 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6772 1.7165 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 0.3620 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 -1.0566 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 1.1734 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 -0.3144 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 0.7802 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 -0.5525 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 2.3163 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 1.4593 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0987 -2.5410 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 -1.6963 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6614 1.7585 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 2.7428 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 0.3510 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 0.7142 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 -1.0764 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4197 -1.7360 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 1.6876 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 1.3861 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20487 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 6 5 4 3 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 10 0.06 11 0.66 2 -0.57 4 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 6 1 3 4 7 10 11 rings 6 3 4 5 6 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0000500700000002 > <PUBCHEM_MMFF94_ENERGY> 15.2861 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.245 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18410845560307724512 11206711 2 18335704884078458596 12032990 46 18410018749028170547 12897270 3 18409166593114422020 12932764 1 17751082418391711256 14128692 85 18339931424140095164 14325111 11 18411699872358294056 15775835 57 18130509742147120472 161256 15 18411700980533573092 16945 1 18410296946939286756 17844478 74 18187093844807502649 17990270 104 18339925909491848734 19973954 147 18339644434341090732 20201158 50 18408038519964878491 21040471 1 18267304420734190956 21501502 16 18338801108859302544 23402655 69 18268694032103000773 23463225 33 18408603660457031264 23552423 10 18333735688912775964 241688 4 18335703771703268040 2748010 2 18339078168562023908 369184 2 18411417267651995889 5084963 1 18343303652024802256 528886 8 18339075007661305290 > <PUBCHEM_SHAPE_MULTIPOLES> 214.64 4.33 1.76 0.64 0.6 0.19 0 -0.74 -0.16 -0.08 0.05 -0.07 0.03 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 439.584 > <PUBCHEM_SHAPE_VOLUME> 122.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016294 (Octahydro-2H-1-benzopyran-2-one)