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Showing structure for FDB011176 (Ethyl cyclohexanecarboxylate)
18686 -OEChem-09042105123D 27 27 0 0 0 0 0 0 0999 V2000 1.8965 -0.2656 0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 1.4456 -1.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4247 0.0307 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 1.2101 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9726 -1.0621 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 0.7573 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3689 -1.5096 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3311 -0.3300 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 0.5060 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2257 0.0800 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 -0.8624 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -0.3771 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4703 1.7317 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0129 1.9453 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2971 -1.9263 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 -0.6975 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4708 1.6151 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7530 0.3784 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 -2.0177 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7564 -2.2398 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3022 -0.6775 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5013 0.0905 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 -0.0079 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 1.1115 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2325 -0.6261 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1165 -0.7990 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 -1.9000 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 9 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 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 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 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18686 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 3 41 14 10 42 2 24 12 30 11 8 4 15 13 18 19 7 36 32 6 37 33 25 27 26 20 35 29 21 39 40 22 5 34 38 31 9 28 17 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 10 0.28 2 -0.57 3 0.06 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 000048FE00000001 > <PUBCHEM_MMFF94_ENERGY> 6.2737 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 15410896253657648259 11769659 78 18338229474471517678 124424 183 17275099505474247826 12932764 1 18040427785439166072 13024252 1 16008749100391914905 13690532 89 18408038520223354255 14144814 61 18411139134323384874 14325111 11 18272936007274382872 14577589 140 18335140856246462067 14993402 34 18334295361716486294 16945 1 18342471330565704917 18186145 218 14418137305471668804 18511873 20 18335422369935861707 20645464 45 16702306758421101915 207724 885 18187366540575550695 20871998 184 17774724263652289239 22485316 2 18187640293681176090 23402539 116 17774993584309239549 23463225 33 18337108973697372710 23552423 10 18119249703770403213 369184 2 15770061622691586935 5084963 1 18334293201706742765 75552 356 18272933829673203251 > <PUBCHEM_SHAPE_MULTIPOLES> 214.64 6.33 1.38 0.84 5.05 0.08 0.04 1.47 -1.22 -0.61 0.12 0.06 -0.11 -0.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 416.432 > <PUBCHEM_SHAPE_VOLUME> 129.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011176 (Ethyl cyclohexanecarboxylate)