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Showing structure for CDB000451 (Beta-Fenchol)
6973643 -OEChem-12282220113D 29 30 0 1 0 0 0 0 0999 V2000 -0.1336 -2.2196 0.2934 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2117 -0.1890 0.0561 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4397 1.0314 -0.8279 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2270 -0.0077 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 -0.8479 0.6565 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7403 0.1989 -1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 1.2000 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 2.0520 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 -1.0463 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1692 -0.8996 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 0.7279 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 1.4991 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 -0.7993 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4451 -0.6482 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 0.7980 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 1.6225 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 1.1637 1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 2.5932 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 2.8092 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 -0.5100 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7154 -1.3205 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3411 -1.9684 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6645 -1.3950 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 -1.6706 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 -0.2985 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4957 1.2011 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 1.4919 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 0.0221 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 -2.3125 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 29 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 5 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 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 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 11 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6973643 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 29 0.4 5 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 3 4 10 11 hydrophobe 7 2 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 006A68CB00000001 > <PUBCHEM_MMFF94_ENERGY> 54.6061 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 10440809001234610437 13024252 1 17824549565141244886 137420 1 13879680536542216532 16945 1 18051685839329957073 18185500 45 18339359656645286275 21040471 1 18118406373946220333 21922407 69 15982882105215632210 241688 4 18410565171941954433 2748010 2 18336253583309435341 29004967 10 16878236293818982032 369184 2 18127116486361047090 5084963 1 18200581588009783057 68250623 7 17988643025290596276 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 2.56 1.86 1.1 0.13 0 -0.15 0.55 0.24 -0.19 0.18 0.18 -0.11 -0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 463.894 > <PUBCHEM_SHAPE_VOLUME> 131.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000451 (Beta-Fenchol)