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Showing structure for FDB012575 (Ellagic acid)
5281855 -OEChem-09032120333D 28 31 0 0 0 0 0 0 0999 V2000 -0.9834 2.3204 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 -2.3204 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7252 2.0000 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7254 -1.9999 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8414 -0.5413 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 0.5412 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 3.6989 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -3.6989 0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -0.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 0.0912 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 -1.3664 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 1.3665 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5432 1.0223 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5432 -1.0223 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9286 0.8971 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 -0.8971 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6657 -1.5136 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6657 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 2.5620 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 -2.5620 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4876 -0.3807 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 0.3807 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1144 -2.5040 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 2.5006 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6533 1.7079 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 -1.7710 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 -1.4916 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2653 -0.2586 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 26 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 22 1 0 0 0 0 6 28 1 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 17 2 0 0 0 0 11 20 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281855 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.23 11 0.09 12 0.09 13 0.08 14 0.08 15 0.08 16 0.08 17 -0.15 18 -0.15 19 0.63 2 -0.23 20 0.63 21 0.08 22 0.08 23 0.15 24 0.15 25 0.45 26 0.45 27 0.45 28 0.45 3 -0.53 4 -0.53 5 -0.53 6 -0.53 7 -0.57 8 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 6 1 9 10 12 13 19 rings 6 10 12 14 16 18 22 rings 6 2 9 10 11 14 20 rings 6 9 11 13 15 17 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 127 > <PUBCHEM_CONFORMER_ID> 0050983F00000001 > <PUBCHEM_MMFF94_ENERGY> 83.453 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.885 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18266459793572188430 10693767 8 18129923612725384143 10967382 1 18410855485929659558 1100329 8 18266740370836553913 11578080 2 17172887934126243308 11680986 33 18050285074480206737 12011746 2 18410856585409593734 12403259 226 18408318913089800565 12553582 1 18339071687841404996 12838862 33 18338778104988357700 13132413 78 18412826893093384548 13140716 1 18266741277074653560 138480 1 17618222802180390063 14178342 30 18051958514340541928 14223421 5 17978230783187577451 14790565 3 18338811025955327784 15196674 1 18410855417178488837 15442244 35 18411418401518113280 15536298 74 18342738494590156854 16945 1 18194402427103346694 193761 8 17834114521338216455 19591789 44 18338516343911392783 20028762 73 18129663144581683663 20510252 161 18271243820383026152 20739085 24 18120684368829280401 20905425 154 17837492955577786774 21267235 1 18410583897983670446 21421861 104 17612034776423999681 21501502 16 17906171007285138118 221490 88 18191592058482580531 2334 1 18410575084663078919 23366157 5 17681826646718449388 23402539 116 18343011190643119798 23419403 2 16112811394301427729 23463225 33 18408886222107888628 23559900 14 18342740741686448628 238 59 17829001573742750197 2748010 2 18410855434358358103 335352 9 18338797917629841837 34934 24 18410004408174469792 350125 39 18410016576428917985 5104073 3 18410855417178489808 589210 1 17906171011569549321 7364860 26 18196934589640235480 7832392 63 18267864067800031682 9709674 26 18268996547480961350 > <PUBCHEM_SHAPE_MULTIPOLES> 405.8 6.71 3.56 0.58 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 940.662 > <PUBCHEM_SHAPE_VOLUME> 205.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012575 (Ellagic acid)