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Showing structure for FDB029689 (p-Menthan-3-one)
6986 -OEChem-10191915443D 29 29 0 1 0 0 0 0 0999 V2000 -0.3834 2.3268 -0.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -0.0336 -0.6707 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0872 -1.1637 -1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 -0.1273 -0.0368 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2804 -1.4101 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 -0.4318 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 1.0014 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 1.2005 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2944 -0.3827 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 0.7126 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 -1.6921 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 0.2351 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 -0.8752 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 -2.0976 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 0.1815 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 -1.7935 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 -2.1898 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 -0.6487 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 1.9386 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 0.7944 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9708 -0.7006 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9398 -1.1656 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 0.5240 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2312 1.0382 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2784 0.3989 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 1.5781 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0254 -1.6052 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 -1.8757 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8543 -2.5839 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 5 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 7 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6986 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 23 27 7 28 1 8 9 18 6 11 10 3 20 4 21 12 19 16 14 2 22 25 24 15 26 13 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 2 0.06 7 0.06 8 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 3 6 10 11 hydrophobe 6 2 3 4 5 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 00001B4A00000005 > <PUBCHEM_MMFF94_ENERGY> 16.7643 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18411698807121950242 11031198 65 10519446137515276611 12138202 97 17825090528861724813 12251169 10 18341618104920549115 12382932 28 18341052934411045939 12423570 1 10949283590875607543 13024252 1 17096074793120142582 14128692 85 14346374427314525347 15775835 57 14261351314921159779 16945 1 18337113349936465196 20653085 51 12319455562569487658 20653091 64 18117572939895330251 23402539 116 18340192017634776261 241688 4 18124851685486145490 2748010 2 18412824715565759260 29004967 10 18334579057280953178 369184 2 18040707039791119242 5084963 1 17629506308252540335 528862 383 17902229245330892180 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 3.88 1.85 1.03 0.84 0.4 -0.03 -0.89 1.72 -0.52 -0.33 -0.02 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 431.798 > <PUBCHEM_SHAPE_VOLUME> 133.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB029689 (p-Menthan-3-one)