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Showing structure for FDB010568 (2-Propylphenol)
12570 -OEChem-09042104473D 22 22 0 0 0 0 0 0 0999 V2000 -0.0020 -2.1860 0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 0.1788 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 0.2680 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 0.2031 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 -0.9811 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 1.4280 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 0.2768 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9925 -0.9405 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9625 1.4686 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6563 0.2844 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 1.0136 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -0.7253 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -0.5789 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1671 1.1783 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 2.3587 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 1.1345 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1587 -0.6371 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4896 0.3400 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5455 -1.8552 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 2.4223 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 0.3162 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 -2.8911 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12570 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 6 4 8 5 7 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.53 10 -0.15 15 0.15 19 0.15 2 0.14 20 0.15 21 0.15 22 0.45 4 -0.14 5 0.08 6 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 donor 1 7 hydrophobe 6 4 5 6 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0000311A00000002 > <PUBCHEM_MMFF94_ENERGY> 18.0348 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18338501011257818229 12716758 59 18412260670680520472 12897270 3 18412260631783357988 13024252 1 12035443960782785629 14325111 11 18410012100687659276 14993402 34 18113897173576053108 15310529 11 16733251396277180161 15775835 57 18040998410462384596 16945 1 18340756092389490065 20201158 50 17918279753217655166 20645464 45 17916564557848727760 20645476 183 17894908559474387946 20653085 51 18040729064510195636 20871998 184 18128262370360652918 21040471 1 18339912706746498249 21293036 1 18410288133830023325 23235685 24 18408881811197704597 23402539 116 18341602729154043692 23552423 10 18119805807530461715 23559900 14 18273211981416046984 2748010 2 18050551143815284933 29004967 10 15985104123831504080 369184 2 18202003239491183256 5084963 1 18131068259636296121 6333449 129 18341893021614203616 > <PUBCHEM_SHAPE_MULTIPOLES> 199.93 4.6 1.61 0.73 4.22 0.45 -0.01 -0.8 0.88 -0.78 -0.07 0.13 -0.04 -0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 405.173 > <PUBCHEM_SHAPE_VOLUME> 117.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010568 (2-Propylphenol)