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Showing structure for CDB000066 (Pinocarveol)
88297 -OEChem-12282219373D 27 28 0 1 0 0 0 0 0999 V2000 -2.6426 0.5985 0.7365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 -0.1227 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 1.2147 -0.2662 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4749 -0.8061 -0.7265 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9002 0.4180 -1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 1.6315 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 -0.7976 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 0.5796 -0.2321 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9978 -0.3752 1.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8228 -0.3760 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6111 -1.9647 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5804 2.0409 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 -1.7710 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 0.3464 -2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1817 0.7383 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 2.5816 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 1.8436 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0385 0.8663 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2599 -1.3993 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 0.3079 2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 -0.2484 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 0.2901 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 -1.4066 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 -0.2315 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6607 -1.9992 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0937 -2.9130 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 0.3109 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 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 M END > <PUBCHEM_COMPOUND_CID> 88297 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.68 11 -0.3 25 0.15 26 0.15 27 0.4 4 0.12 7 -0.25 8 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 3 2 9 10 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> 000158E900000001 > <PUBCHEM_MMFF94_ENERGY> 39.8738 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 16838278074212778980 13024252 1 14274864222932750598 137420 1 15115063553574649780 14128692 85 17968935426240409262 15557651 10 17059477548595016712 16945 1 18410007698298643252 18185500 45 18041268932997975906 20653091 64 17898000471954716098 21040471 1 18270692965099500325 21922407 69 17969487372271171489 23235685 24 18200871777612384713 2748010 2 18198620123674503061 29004967 10 15936687073583870548 5084963 1 17702643489364550037 54276843 12 17895487907633680596 68250623 7 18265904746653256956 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 2.84 1.57 1.3 0.05 0.09 -0.16 0.39 -0.49 -0.67 0.05 0.39 0.04 -0.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 462.004 > <PUBCHEM_SHAPE_VOLUME> 128.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000066 (Pinocarveol)