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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB003477 (Cyclohexaneacetic acid)
21363 -OEChem-09042103413D 24 24 0 0 0 0 0 0 0999 V2000 -3.3119 -0.1452 0.8036 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 0.8362 -1.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 -0.3892 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 0.9350 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 -1.4096 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8118 1.4886 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6336 -0.8521 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 0.4684 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2072 -0.9496 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3248 0.0176 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1111 -0.1881 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 0.7851 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 1.6970 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 -2.3235 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -1.6971 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0138 2.3980 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 1.7758 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 -0.7014 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4106 -1.5818 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8769 0.8726 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0146 0.2903 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 -1.8812 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 -1.1696 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0587 0.4722 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 24 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21363 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 6 2 7 3 8 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 10 0.66 2 -0.57 24 0.5 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 3 1 2 10 anion 6 3 4 5 6 7 8 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> 1 > <PUBCHEM_CONFORMER_ID> 0000537300000001 > <PUBCHEM_MMFF94_ENERGY> 6.2575 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.354 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 17313390049720231599 11062470 55 15410897361764452954 12932764 1 18260546718832267271 14325111 11 18340486763247911601 14390081 3 18408316687911515405 15775835 57 18200598123586412916 16945 1 18412542098338783134 17844478 74 18186811278982984297 19973954 147 18408040697624210317 20201158 50 18410290289766507638 21040471 1 18124873718921445128 23235685 24 18341327885664801568 23402655 69 18271231756178574989 23552423 10 18336826493455500814 2748010 2 18196936784642330086 29004967 10 18410012126383558194 3248919 1 17561359578153324391 5084963 1 18340200920363320459 63268167 104 18344146994654837192 > <PUBCHEM_SHAPE_MULTIPOLES> 194.06 4.73 1.4 0.78 1.81 0.03 0.04 0.31 -0.2 -0.71 0.02 0.28 0.06 0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 378.427 > <PUBCHEM_SHAPE_VOLUME> 115.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003477 (Cyclohexaneacetic acid)