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Showing structure for FDB015351 (1,3,7,9-Tetramethyluric acid)
75324 -OEChem-09032120503D 28 29 0 0 0 0 0 0 0999 V2000 3.7234 0.0589 0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8801 2.6862 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 -1.3647 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 -1.1099 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6099 1.1423 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 -1.4034 -0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 0.6718 0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 -0.6809 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 0.6612 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 0.0364 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 1.4593 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1237 -0.7524 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 -2.4555 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 2.5325 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 -2.8604 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3506 1.3785 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 -2.4413 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 -2.9788 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 -2.9743 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6026 3.0163 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 2.6193 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 3.0200 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -3.2198 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 -3.2720 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -3.2258 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 1.1257 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 2.4628 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9345 1.0302 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 75324 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 10 0.69 11 0.62 12 0.69 13 0.3 14 0.3 15 0.3 16 0.3 2 -0.57 3 -0.57 4 -0.47 5 -0.47 6 -0.47 7 -0.42 8 0.22 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 4 5 8 9 10 rings 6 6 7 8 9 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0001263C00000001 > <PUBCHEM_MMFF94_ENERGY> 49.325 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.464 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18266740177578856167 11471102 20 18193833752502202725 12382932 28 18412261735515944344 13140716 1 18194401315028655306 13380535 76 18411978035931069766 13897977 150 18410852136187666509 15442244 35 18267583494634428666 16945 1 18410573998273742854 193761 8 18266740370878758240 20510252 161 18272090508544612905 21501502 16 18410292523070191886 2334 1 16897365910920497859 23402539 116 18271515498607971375 23463225 33 18408886230518397193 23552423 10 18335985345416448253 23559900 14 18343026597608831852 2748010 2 18410012135099995855 528886 8 18411131403429731417 53812653 166 18342452617314218048 7364860 26 18341894091282456976 8809292 202 18189338033902521610 > <PUBCHEM_SHAPE_MULTIPOLES> 291.74 4.67 3.14 0.58 0.23 0.34 0 -0.3 0.02 -0.15 -0.01 0 0.01 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 621.736 > <PUBCHEM_SHAPE_VOLUME> 162.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015351 (1,3,7,9-Tetramethyluric acid)