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Showing structure for CDB000201 (beta-Pinene)
10290825 -OEChem-12282219423D 26 27 0 1 0 0 0 0 0999 V2000 -1.1198 -0.3076 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 1.1218 0.3183 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0616 -0.7459 0.6924 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4152 0.4048 1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 1.8259 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 -0.4515 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 0.9226 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 -0.9112 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8396 -0.4720 -1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3488 -1.3869 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 1.7705 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 -1.7492 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 0.1448 2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 0.9042 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5935 2.7306 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 2.1737 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 1.4189 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 0.8638 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2648 -0.4058 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 -1.9746 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7658 -0.8400 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0947 -0.0909 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8642 -1.5355 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6287 0.0184 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 -2.3673 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 -1.1878 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 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 M END > <PUBCHEM_COMPOUND_CID> 10290825 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 10 -0.3 25 0.15 26 0.15 3 0.12 6 -0.25 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 3 1 8 9 hydrophobe 7 1 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 009D068900000001 > <PUBCHEM_MMFF94_ENERGY> 39.1781 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10702982 57 17324907171606239148 12423570 1 13319247223450215353 13024252 1 16735819735412669666 137420 1 13555439814582530441 14128692 85 18342737463518580462 15557651 10 16808117293404966253 16945 1 18191595361206864473 18185500 45 18201437051095484686 20653085 51 14491602149681128766 20653091 64 16626851836693946903 21040471 1 17255968299319410040 23552423 10 18261116244491265130 241688 4 18262516979413446784 29004967 10 18336261352926197427 369184 2 18191301568522580858 5084963 1 18128545872640775578 528886 8 18049155863063914481 68250623 7 18337124405419765825 > <PUBCHEM_SHAPE_MULTIPOLES> 205.8 2.52 1.56 1.28 0.16 0.43 -0.05 -1.15 -0.14 0.38 -0.09 -0.32 -0.01 -0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 430.513 > <PUBCHEM_SHAPE_VOLUME> 120 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000201 (beta-Pinene)