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Showing structure for FDB000833 (2',4'-Dihydroxyacetophenone)
6990 -OEChem-09042102163D 19 19 0 0 0 0 0 0 0999 V2000 0.6146 -2.1934 -0.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5376 0.1355 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 -0.6872 0.4928 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 0.1934 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 -1.0183 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 1.3856 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4613 -1.0378 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 0.1544 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 0.2355 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4977 1.3661 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 1.4663 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3949 2.3441 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 -1.9855 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 2.2976 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 1.8970 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 1.1771 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 2.2039 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5707 -2.0332 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8392 -0.7844 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 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 9 1 0 0 0 0 5 7 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6990 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.53 10 -0.15 11 0.06 12 0.15 13 0.15 14 0.15 18 0.45 19 0.45 2 -0.53 3 -0.57 4 0.09 5 0.08 6 -0.15 7 -0.15 8 0.08 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 donor 1 2 donor 1 3 acceptor 6 4 5 6 7 8 10 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> 21 > <PUBCHEM_CONFORMER_ID> 00001B4E00000001 > <PUBCHEM_MMFF94_ENERGY> 29.9677 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18335141998855572769 12897270 3 18410576171369140549 14325111 11 18410012151989967949 15775835 57 18335707186376354516 16945 1 18338802212639341943 193761 8 17763465019612380177 20645476 183 17896616152766987470 20871998 184 17984992749634038270 21040471 1 18340484568735868674 23235685 24 18410570708328937037 23402655 69 18197198275875282485 23463225 33 18335979779371006194 23552423 10 18265619779541151903 23559900 14 18127702728671915676 241688 4 17401491446562975418 2748010 2 18051970613105223701 369184 2 17095518513113892385 5084963 1 18201439134254823992 528886 8 18411415154591402897 7364860 26 18342739620393749872 > <PUBCHEM_SHAPE_MULTIPOLES> 208.77 4.16 1.76 0.64 0.18 0.4 -0.01 -0.86 -0.08 -0.33 -0.08 -0.11 -0.03 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 439.336 > <PUBCHEM_SHAPE_VOLUME> 118.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000833 (2',4'-Dihydroxyacetophenone)