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Showing structure for CDB000070 (Fenchone)
82229 -OEChem-12282219383D 27 28 0 1 0 0 0 0 0999 V2000 0.1748 -2.0150 -0.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 -0.2137 0.0995 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4223 1.2179 0.6153 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2519 -0.0034 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 0.5551 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4115 0.9075 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 1.9343 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0793 -0.9137 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4101 -1.1288 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 0.2973 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1034 -0.6376 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 1.9052 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 -0.0892 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 1.2790 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4076 1.3605 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 0.5559 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 2.2407 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8247 2.8390 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1885 -1.9074 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2876 -0.5737 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 -1.6317 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 0.5068 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 1.1517 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 -0.5631 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 0.0753 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 -0.9859 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 -1.5150 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 9 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 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 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 10 22 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> 82229 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 2 0.06 4 0.06 8 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 3 4 10 11 hydrophobe 7 2 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 0001413500000001 > <PUBCHEM_MMFF94_ENERGY> 40.8221 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 9571800193601663305 13024252 1 16226884424550755384 137420 1 13355580920208084993 14128692 85 18053961819994089807 16945 1 17753306704634446344 21040471 1 17906168451801007720 21922407 69 17386299713513748792 22344851 341 17545888590672874186 23552423 10 17676765375293157858 2748010 2 18339630226489211293 29004967 10 18273209798617839665 369184 2 18263906775069515784 5084963 1 18337395941815805786 528886 8 18270419220794903453 68250623 7 17749387048818681777 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 2.54 1.72 1.22 0.16 0.12 0.15 -0.65 0.02 -0.31 -0.31 0.28 0.03 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 469.765 > <PUBCHEM_SHAPE_VOLUME> 130.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000070 (Fenchone)