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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB008735 (1,2,3-Benzenetriol)
1057 -OEChem-09042100593D 15 15 0 0 0 0 0 0 0999 V2000 0.0003 -2.1481 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 -0.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3945 -0.7565 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -0.7846 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 -0.0874 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.0869 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 1.3075 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 1.3080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 2.0051 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 1.8633 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1452 1.8575 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 3.0912 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -2.4551 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1222 -0.1119 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 -1.7113 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1057 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.45 14 0.45 15 0.45 2 -0.53 3 -0.53 4 0.08 5 0.08 6 0.08 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 donor 1 2 donor 1 3 donor 6 4 5 6 7 8 9 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> 11 > <PUBCHEM_CONFORMER_ID> 0000042100000001 > <PUBCHEM_MMFF94_ENERGY> 19.6229 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.307 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 17775567541509401623 18185500 45 18266458706965723557 21040471 1 17978510067889456421 23552423 10 18045231431540091342 241688 4 18410575054598600513 2748010 2 18410289215940456621 29004967 10 18190744321990323041 5084963 1 18202283601897245618 > <PUBCHEM_SHAPE_MULTIPOLES> 167.61 2.31 2.06 0.58 0 0.09 0 -0.5 0 0 0 0 0.04 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 353.616 > <PUBCHEM_SHAPE_VOLUME> 94.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008735 (1,2,3-Benzenetriol)