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Showing structure for FDB000865 (2,6-Dimethoxy-4-methylphenol)
240925 -OEChem-09042102183D 24 24 0 0 0 0 0 0 0999 V2000 2.3949 1.0532 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3945 1.0530 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 2.4449 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.7084 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 0.3841 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 0.3837 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 -1.0112 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -1.0109 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.0814 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -3.1996 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 0.2648 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5832 0.2649 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 -1.6074 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 -1.6070 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8823 -3.5966 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8771 -3.5959 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -3.5750 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 2.7513 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 -0.3380 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6679 -0.3384 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4301 0.9592 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6679 -0.3389 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6684 -0.3375 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4297 0.9596 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 13 1 0 0 0 0 8 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 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 240925 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.36 10 0.14 11 0.28 12 0.28 13 0.15 14 0.15 18 0.45 2 -0.36 3 -0.53 4 -0.14 5 0.08 6 0.08 7 -0.15 8 -0.15 9 0.08 > <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> 12 > <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> 0003AD1D00000002 > <PUBCHEM_MMFF94_ENERGY> 48.0666 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18408324376003422841 13380535 76 18410573989446873155 14325111 11 18410855460133624929 14993402 34 18408882970664762413 161256 15 18051983519228682295 16945 1 18410855460128272228 19021347 11 18410290272802974751 193761 8 17762338011487911136 20511035 2 17841430646114058420 20645476 183 17823717411011961702 20645477 70 18195520399402745287 20871998 184 17983865759111431518 21040471 1 18410574032512181414 21501502 16 17906453225455013577 23235685 24 18410568487593481156 2334 1 18410856594005244422 23402539 116 18272078418417175500 23402655 69 18268132181793063005 23463225 33 18334572413156515314 23552423 10 17977670809841664527 241688 4 16897081635224476315 2748010 2 18410583885056739526 366044 4 18410009948587290682 43471831 8 18264487291355093362 528862 383 18189046512701809002 528886 8 18411414012040372921 53812653 166 18342454867549975097 54173680 148 18049161369191337219 7364860 26 18053382093724609702 81228 2 17833537273512909787 > <PUBCHEM_SHAPE_MULTIPOLES> 229.35 4.16 2.61 0.59 0 1.77 0 -1.6 0 0 0 0 0.04 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 473.828 > <PUBCHEM_SHAPE_VOLUME> 134.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000865 (2,6-Dimethoxy-4-methylphenol)