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Showing structure for FDB012443 (2,6-Dimethoxyphenol)
7041 -OEChem-09042105573D 21 21 0 0 0 0 0 0 0999 V2000 -2.3947 0.7626 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 0.7619 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 2.1540 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 0.0935 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 0.0926 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 0.7905 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2085 -1.3014 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 -1.3024 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 -1.9992 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5831 -0.0259 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -0.0263 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1069 -1.9088 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 -1.9102 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 -3.0856 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -0.6299 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 -0.6289 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 0.6682 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 -0.6299 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 -0.6299 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4303 0.6679 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9225 2.4611 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 21 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7041 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 3 2 5 4 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.36 10 0.28 11 0.28 12 0.15 13 0.15 14 0.15 2 -0.36 21 0.45 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> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 3 donor 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 00001B8100000006 > <PUBCHEM_MMFF94_ENERGY> 45.245 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18408606959039341937 12032990 46 18410583885051419203 12423570 1 11152638180660137403 13380535 76 18410855464423707235 14325111 11 18410856555355384769 14993402 34 18409728486537550133 161256 15 18124885559724508126 16945 1 18410573989446450919 193761 8 17762056536479376576 20588541 1 18410859858185397814 20645476 183 17750252450722788438 21040471 1 18410574015269151622 23235685 24 18410849966864996711 23402539 116 18272641346742747054 23402655 69 18195792004666273613 23463225 33 18334855000566789282 23552423 10 18047475517402446391 23559900 14 18343025532483355060 2748010 2 18122906696460776964 528862 383 18115298977961155730 528886 8 18411414020635692690 53812653 166 18342735251615412178 > <PUBCHEM_SHAPE_MULTIPOLES> 208.77 4.51 1.78 0.59 0 0.14 0 -0.57 0 0 0 0 0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 431.761 > <PUBCHEM_SHAPE_VOLUME> 120.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012443 (2,6-Dimethoxyphenol)