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Showing structure for FDB013952 (Daucol)
345471 -OEChem-09042106483D 43 45 0 1 0 0 0 0 0999 V2000 0.4021 -0.8650 -0.8052 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 0.2014 0.3545 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 0.0236 0.0653 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2627 1.4558 -0.1777 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7953 0.2309 -0.2344 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6900 -1.0298 -0.1523 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0070 -0.5500 1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 2.3199 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 1.5109 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0961 1.5949 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -1.3345 1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.2988 -0.2724 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7556 -0.8671 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 1.8898 -1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 -2.1940 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1987 -0.4873 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 -2.1982 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 0.3326 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 -1.2543 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 0.2165 2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7904 3.3501 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 2.3748 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7907 1.5119 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2146 2.4430 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 1.4820 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7741 2.1850 -0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 -1.0649 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.4027 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6819 0.4982 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 -1.0000 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 1.1709 -2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 2.0190 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 2.8578 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7967 -3.0869 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 -1.9609 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 -2.4476 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3247 -0.2990 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8844 -1.2951 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5194 0.4072 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3527 -2.1078 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1352 -2.9641 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4251 -2.5766 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 -0.4346 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 12 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 9 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 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 345471 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 14 15 11 13 3 8 12 4 6 10 7 5 17 16 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.56 12 0.28 2 -0.68 3 0.28 43 0.4 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 2 donor 3 13 16 17 hydrophobe 5 3 4 5 8 10 rings 8 1 3 4 6 7 9 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 0005457F00000001 > <PUBCHEM_MMFF94_ENERGY> 75.2963 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.518 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17987520312260134224 10967382 1 18341332270657683615 11132069 177 18338788026504872776 11806522 49 18337951306793516343 12423570 1 9770973890294844545 12491281 212 18128273189441241936 13140716 1 18123750026121468795 13299463 15 17676199165538550125 13380535 239 18264482897703484068 14181834 199 17823986842615485948 15001771 113 18339929194904479313 15375462 189 18260827133352976371 16945 1 18341899605719934120 19010151 120 18201444739044824609 20525323 117 18340761563950939336 20645477 70 18265046015725541559 21267235 1 18411428331788729527 21501502 16 18268155262250472200 22112679 90 17970900064319014795 22344851 341 18264204704102828282 22802520 49 17913777115257095358 2334 1 18338238163221791619 23388829 49 18339079409834147501 23402539 116 18334565884927784994 23419403 2 17687976072990938344 23557571 272 18202006486760661734 23559900 14 18127687128674943346 241688 4 18188214178199612656 2748010 2 18266458706923545205 34934 24 18412255168864356903 528886 8 18271240620389595826 7364860 26 18198339765763913537 81228 2 18190188896756222889 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 4.81 2.46 1.15 1.8 0.19 0 -1.77 0.2 0.04 0.33 -0.24 0.05 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 718.097 > <PUBCHEM_SHAPE_VOLUME> 192.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB013952 (Daucol)
