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Showing structure for FDB029752 (2,6-dimethylnaphthalene)
11387 -OEChem-10201916053D 24 25 0 0 0 0 0 0 0999 V2000 -0.1639 -0.6884 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 0.6884 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5145 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 1.0728 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 -0.1138 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 0.1136 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 -1.6402 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 1.6402 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 -1.2403 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2055 1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 -0.5394 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9571 0.5398 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 -2.1294 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 2.1294 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6402 -2.7040 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 2.7040 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 -1.9969 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9857 1.9967 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3006 -0.7031 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5973 0.2174 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0914 -1.4660 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 1.4641 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5987 -0.2186 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 0.7076 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 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> 11387 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 10 -0.15 11 0.14 12 0.14 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 3 -0.15 4 -0.15 5 -0.14 6 -0.14 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 1 2 3 5 8 10 rings 6 1 2 4 6 7 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> 1 > <PUBCHEM_CONFORMER_ID> 00002C7B00000001 > <PUBCHEM_MMFF94_ENERGY> 33.7603 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.175 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18338513045418850412 10967382 1 18410574015237347206 11132069 177 18341325682151295978 11471102 20 18410569574615664215 12032990 46 18410863161073355159 12897270 3 18410573972271850061 12932764 1 17131537375852232710 13380535 76 18409167727218318978 14144814 61 18410856533869985971 14325111 11 18410856516774727008 14576447 43 18128801127296267039 15536298 74 18271244924500805278 15775835 57 18344149193498699000 16945 1 18410855477308030982 17844478 74 18186528691672988969 193761 8 17906452130063974405 200 152 18202272616030214109 20201158 50 18408041818652710163 20510252 161 18273216361275529969 20588541 1 18410578413310388035 20645477 70 18339636729607969263 21501502 16 18266741281369627049 2334 1 17762337319945240581 23402539 116 18340758325434958567 23402655 69 18341038632887492085 23463225 33 18334573504252236274 23552423 10 18189619349669822059 23559900 14 18053095126276232534 2748010 2 18194401095663485175 3312278 4 18409451405539295019 528886 8 18411414046453021194 53812653 166 18271802462663435224 7364860 26 18198341758776776174 8809292 202 18187651365716904083 > <PUBCHEM_SHAPE_MULTIPOLES> 246.95 5.61 1.64 0.62 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 536.751 > <PUBCHEM_SHAPE_VOLUME> 128.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB029752 (2,6-dimethylnaphthalene)