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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB007631 (2-Methylnaphthalene)
7055 -OEChem-10181902263D 21 22 0 0 0 0 0 0 0999 V2000 0.2431 -0.6229 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4671 0.7746 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1571 -0.2265 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -1.1072 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 1.6464 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9369 1.1477 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3441 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 1.2589 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 -0.7582 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 -0.9962 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 0.3780 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2582 -2.1805 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4853 2.7244 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 1.8439 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 -2.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9811 2.3292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8792 -0.9501 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 -0.0501 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 -1.6905 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 -1.6813 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 0.7655 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 7 2 0 0 0 0 2 5 1 0 0 0 0 2 8 2 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7055 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 10 -0.15 11 -0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 20 0.15 21 0.15 3 -0.14 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 1 2 3 4 5 6 rings 6 1 2 7 8 10 11 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> 1 > <PUBCHEM_CONFORMER_ID> 00001B8F00000001 > <PUBCHEM_MMFF94_ENERGY> 31.1435 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.175 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18341615953368890679 10857977 72 18411127039500248729 11206711 2 18335704892668445149 11471102 20 18410288129740634901 12032990 46 18410300215441352839 12897270 3 18410011030908350372 12932764 1 17346588681886090252 14325111 11 18410855447259324513 16945 1 18410574015253164964 17844478 74 18113626689863666761 17990270 104 18339925900859794110 193761 8 17834113044038349639 19973954 147 18339362950753314004 20201158 50 18407759248411970203 20645477 70 18411413999815406367 21040471 1 18410575123713436448 21501502 16 18338238154584501216 21501925 9 18336814330276943314 23402655 69 18340474587738580821 23463225 33 18409167696926278772 23552423 10 18261115136336799334 23559900 14 17406273227772146982 241688 4 18263645069590151504 2748010 2 18338796689274534684 369184 2 18411135805565442385 5084963 1 18343582923593573808 528886 8 18339639052725950498 7364860 26 18271527602126543436 > <PUBCHEM_SHAPE_MULTIPOLES> 226.37 4.53 1.69 0.62 1.2 0.19 0 -0.85 0 -0.14 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 494.655 > <PUBCHEM_SHAPE_VOLUME> 114.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB007631 (2-Methylnaphthalene)