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Showing structure for FDB014914 (Dihydrocarvone)
24473 -OEChem-09042107213D 27 27 0 1 0 0 0 0 0999 V2000 -2.0417 1.8642 -0.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 -0.0462 -0.3328 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3637 -1.4382 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9568 -0.4824 0.3577 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1183 -1.5429 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 1.0448 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 0.8962 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 0.0481 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 -0.5609 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 0.3137 -1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8088 -0.0963 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7961 0.1033 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -1.6671 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9205 -2.2069 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 -0.6476 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 -1.4357 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -2.5441 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 2.0359 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 1.0123 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0244 0.1743 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5232 -0.3576 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8314 -1.5534 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2419 -0.4854 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0647 1.2646 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3549 0.3698 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -0.0250 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 -0.2889 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 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 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 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> 24473 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 19 27 10 25 29 11 26 24 28 20 12 21 6 15 22 2 16 3 1 17 23 13 18 9 5 8 7 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 10 0.14 11 -0.3 2 0.14 26 0.15 27 0.15 4 0.06 6 0.06 7 0.45 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00005F9900000004 > <PUBCHEM_MMFF94_ENERGY> 15.4433 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18343577473232621953 11132069 177 18130783503462904731 11206711 2 18411414008104303373 12032990 46 18269000945717285359 12716758 59 18272090457205315554 12897270 3 18411420622105785189 12932764 1 17918272047819719534 13380535 21 18126299544826324457 13538477 17 18041840739527623330 14325111 11 18410576145804928620 14993402 34 18114188557284804870 15310529 11 17095517422192088766 15775835 57 18187653474661715252 16945 1 18411697716205486211 20645464 45 17775273985169527874 20645476 183 17749959980239513614 20871998 184 18201162173283863127 21040471 1 18340485547919833890 21501502 16 18194402195512891763 23235685 24 18413109463286489199 23402655 69 18197199379676427405 23552423 10 18189056382652823058 23559900 14 18131074780536043510 2748010 2 18196658389041197751 3248919 1 17675923192446626722 369184 2 18060411421937298826 5084963 1 18131079237641178906 53812653 8 18334018310735509894 8030462 33 18040718082299639328 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 5 1.49 0.93 0.78 0.12 0.07 0.08 -0.31 -0.88 -0.09 0.78 0 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 435.799 > <PUBCHEM_SHAPE_VOLUME> 132 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014914 (Dihydrocarvone)