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Showing structure for FDB009955 (trans, trans-3,5-Octadien-2-one)
5352876 -OEChem-09042104383D 21 20 0 0 0 0 0 0 0999 V2000 3.6533 0.9233 -0.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5617 -0.0422 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1574 -0.5401 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2015 0.3104 -0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 0.2592 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 -0.2298 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 0.5804 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 0.1032 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0058 -1.3642 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5727 0.8392 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1522 -0.8136 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0409 -1.6099 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2297 0.6531 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 1.1109 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2312 -0.5581 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 1.3285 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 -1.3003 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2246 1.6517 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 -1.7136 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 -1.5191 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 -1.9371 0.5891 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 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 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 8 9 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5352876 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 6 7 12 11 8 10 5 1 9 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.57 12 0.15 16 0.15 17 0.15 18 0.15 2 0.14 3 -0.29 5 -0.15 6 -0.15 7 -0.14 8 0.49 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 1 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0051ADAC00000002 > <PUBCHEM_MMFF94_ENERGY> 6.7316 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18343305863774665070 11062470 55 18334858333239741417 11987891 27 17131825452468068663 12932764 1 17132109134804768272 14251717 144 18130223757333943231 14325111 11 18411704291768716027 177051 138 16773518776419815942 190213 19 17967818249406681505 20279233 1 18186525414254356666 20645477 70 18340769247605825214 20651381 32 18411136922283345579 20828058 21 16153433843986038955 22485316 2 18272647961145486831 23402655 69 18342455924286139549 3248919 1 16988574510496221187 581208 293 18201717340861921990 > <PUBCHEM_SHAPE_MULTIPOLES> 179.35 7.95 0.99 0.75 2.75 0.17 -0.06 -0.22 -1.28 -0.84 -0.05 0.47 0 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 331.333 > <PUBCHEM_SHAPE_VOLUME> 113.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB009955 (trans, trans-3,5-Octadien-2-one)