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Showing structure for FDB030742 (coumarin)
323 -OEChem-09032119553D 17 18 0 0 0 0 0 0 0999 V2000 -1.0575 1.1268 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 0.7644 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 -0.7862 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2469 0.5916 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 -1.2780 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -1.6630 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 1.4878 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 -0.3906 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -1.1484 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1815 0.3070 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9479 -2.3478 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 -2.7366 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 2.5596 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 -0.7758 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4587 1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8129 -1.7966 0.0006 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 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 323 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.23 10 -0.14 11 0.71 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.57 3 0.03 4 0.08 5 -0.15 6 -0.18 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 6 1 3 4 6 10 11 rings 6 3 4 5 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 0000014300000001 > <PUBCHEM_MMFF94_ENERGY> 34.5205 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.25 > <PUBCHEM_SHAPE_FINGERPRINT> 12524768 44 18340210699946065110 12897270 3 18411419539800426348 13380535 21 18337407022599262318 13380535 76 18411133649465823814 14325111 11 18410575110543827873 15775835 57 18408328795355900444 16945 1 18410855434495579526 17844478 74 17968106321616780137 19973954 147 18337675346380707938 20201158 50 18413107234341075766 21040471 1 18338517559555637282 21501502 16 18338232781633187414 23235685 24 18411975853918722377 23402655 69 18341883070692041413 23463225 33 18335416829655078626 23552423 10 18189334730982694670 23559900 14 18342466950537839916 241688 4 17260475768854726274 2748010 2 18338517572255961958 369184 2 18411417349251145235 5084963 1 18272650151388851866 528886 8 18411132545732750578 53812653 166 18342733052951086632 63268167 104 18411703166429177904 > <PUBCHEM_SHAPE_MULTIPOLES> 214.64 4.2 1.69 0.6 0.76 0.17 0 -0.7 0 -0.05 0 -0.04 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 468.748 > <PUBCHEM_SHAPE_VOLUME> 116.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB030742 (coumarin)