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Showing structure for FDB003353 (2-Octen-4-one)
12409825 -OEChem-09042103363D 23 22 0 0 0 0 0 0 0999 V2000 -0.8541 1.2359 0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 0.2222 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 -0.4447 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 -0.5984 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3416 0.3498 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 0.0239 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 -0.9406 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0804 -0.5959 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4967 0.7477 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 1.2293 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 0.3457 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1887 -1.4574 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -0.5400 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6147 -0.6839 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 -1.6089 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3385 0.4336 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 1.3597 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 -0.1444 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 -1.9428 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8609 -1.3251 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8858 1.0960 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4985 1.4868 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5226 0.6810 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 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 5 18 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 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 M END > <PUBCHEM_COMPOUND_CID> 12409825 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 13 27 16 35 15 5 56 18 33 25 53 36 51 7 34 49 17 30 41 47 58 38 52 21 57 20 50 6 39 22 28 4 19 12 26 11 32 23 8 14 54 9 10 55 3 48 1 40 46 2 37 44 29 43 42 45 31 24 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 19 0.15 20 0.15 4 0.06 6 0.49 7 -0.14 8 -0.29 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 5 hydrophobe 1 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 5 > <PUBCHEM_CONFORMER_ID> 00BD5BE10000000D > <PUBCHEM_MMFF94_ENERGY> 8.5782 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 17967814950660814622 12932764 1 14996555248148407902 14325111 11 18411420600810452606 20201158 50 18343866606125647054 20279233 1 18272375269445643790 20645477 70 17988646229579292950 20719005 15 18408323302298437619 22485316 2 18343016701133827950 23402539 116 18409719660406098319 3248919 1 16056891255157219854 > <PUBCHEM_SHAPE_MULTIPOLES> 179.35 7.31 1.02 0.67 4.13 0.07 -0.01 0.67 -0.08 -0.49 0.02 -0.01 -0.02 0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 327.505 > <PUBCHEM_SHAPE_VOLUME> 114.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003353 (2-Octen-4-one)