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Showing structure for FDB008878 (2,6-Dimethylphenol)
11335 -OEChem-09042104203D 19 19 0 0 0 0 0 0 0999 V2000 0.0007 -2.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 -0.0743 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.0737 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -0.7715 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 1.3206 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 1.3212 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 2.0183 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 -0.8031 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 -0.8019 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1406 1.8793 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 1.8802 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 3.1044 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 -1.4260 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6058 -1.4268 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3609 -0.1111 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 -1.4346 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5973 -1.4272 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 -0.1147 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 -2.4892 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 19 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11335 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.53 10 0.15 11 0.15 12 0.15 19 0.45 2 -0.14 3 -0.14 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 donor 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00002C4700000001 > <PUBCHEM_MMFF94_ENERGY> 22.9416 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 16043904588440709205 16945 1 18410855455833233475 18185500 45 18266458711260651877 21040471 1 17906453581963607877 23552423 10 18045230340623672886 241688 4 18410573955086959745 2748010 2 18410288116428815877 29004967 10 18263364857412784729 5084963 1 18202283606192251898 > <PUBCHEM_SHAPE_MULTIPOLES> 179.35 2.72 2.06 0.61 0 0.26 0 -0.87 0 0 0 0 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 371.201 > <PUBCHEM_SHAPE_VOLUME> 104.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008878 (2,6-Dimethylphenol)