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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB029318 (2-Hydroxyfluorene)
75547 -OEChem-09042100453D 24 26 0 0 0 0 0 0 0999 V2000 4.4413 -0.2591 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 -1.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 -0.8370 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 -0.8979 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 0.4899 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 0.4524 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 -1.1101 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8337 -1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0092 1.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 -0.0305 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6202 1.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7735 -0.2088 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3654 1.1362 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 -2.4365 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 -2.4367 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 -2.1320 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 2.5864 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1501 -2.2782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 2.5189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3186 2.1253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 -0.4461 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1162 1.9222 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9064 0.5951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 75547 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.53 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 -0.15 17 0.15 18 0.15 19 0.15 2 0.29 20 0.15 21 0.15 22 0.15 23 0.15 24 0.45 3 -0.14 4 -0.14 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 donor 5 2 3 4 5 6 rings 6 3 5 7 8 11 12 rings 6 4 6 9 10 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0001271B00000001 > <PUBCHEM_MMFF94_ENERGY> 46.6252 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.462 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18411133658134957625 10967382 1 18410573942307390151 11132069 177 18412257337495852288 11471102 20 18410851062092226357 12032990 46 18411143545112463918 12251169 10 18408603660330300859 12491281 212 18339372876475541401 13221675 6 18410293609718198662 13380535 76 18411138026132469967 14144814 61 18410009927112311369 14325111 11 18410574002421224961 15196674 1 18410575114733176708 15309172 13 18341339937306253883 15442244 35 18194964037201194546 15536298 74 18343020034170835472 15775835 57 18334016064293482249 16945 1 18338799030063417767 17802600 8 18411131450553195125 17804303 29 18411704296279954580 18186145 218 18343025462587459005 18522853 276 18341892995733669184 193761 8 17690279730381647493 200 152 18060128856534650349 20201158 50 18413109446096226375 20510252 161 18272653454329732449 21267235 1 18410583893709925579 21501502 16 18338518658866896037 2334 1 18338517542370636269 23402539 116 18343291570160498989 23402655 69 18269824334298398709 23463225 33 18335419045615330820 23559900 14 18272651243302237312 2748010 2 18410575110659794613 335352 9 18050567343941289495 474 4 16734963473959320276 5104073 3 18410856589725719112 528886 8 18411131420393251314 53812653 166 18413103944459235816 54173680 148 18120376711679231059 6333449 129 18411417310955038295 69090 78 18201433705437442855 7364860 26 18196935470045286070 8809292 202 18260834846760850979 9709674 26 18412550937255469086 > <PUBCHEM_SHAPE_MULTIPOLES> 282.24 6.36 1.76 0.61 1.25 0 0 0.38 0 -0.26 0 -0.03 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 637.444 > <PUBCHEM_SHAPE_VOLUME> 150.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB029318 (2-Hydroxyfluorene)