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Showing structure for CDB000449 (trans-gamma-Bisabolene)
3033866 -OEChem-12272222353D 39 39 0 0 0 0 0 0 0999 V2000 0.9711 1.1905 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 0.8366 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3382 -0.5984 -1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6556 1.0126 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 1.5994 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 -0.9535 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 1.8707 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 -0.2078 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 0.6307 1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 1.7684 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6887 -2.1858 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 0.0651 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9041 -1.1699 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9397 -1.6706 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 -2.1879 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2958 0.9373 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 1.5327 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1468 -0.7246 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5445 -1.3057 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9591 0.9152 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2791 1.8923 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 2.6394 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 2.3384 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 -0.4840 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4159 0.9319 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -0.1079 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9466 2.2326 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 2.4271 -2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 0.8000 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 -2.3918 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5946 -2.0735 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 -3.0576 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6571 0.7568 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4531 -2.5459 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6958 -0.9068 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 -1.9492 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 -1.7515 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6498 -2.8405 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 -2.8164 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3033866 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 21 14 22 37 16 48 46 39 2 50 26 20 9 27 40 30 18 34 42 24 41 3 4 35 29 47 1 36 19 25 32 17 38 13 31 45 28 12 15 6 11 10 7 49 23 33 8 43 44 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.28 10 0.14 11 0.14 12 -0.29 13 -0.28 14 0.14 15 0.14 2 0.14 24 0.15 3 0.14 33 0.15 4 0.28 5 -0.28 6 -0.28 7 0.14 8 -0.29 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 10 hydrophobe 3 13 14 15 hydrophobe 4 5 7 9 12 hydrophobe 6 1 2 3 4 6 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 002E4B0A00000005 > <PUBCHEM_MMFF94_ENERGY> 15.8605 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.32 > <PUBCHEM_SHAPE_FINGERPRINT> 10618630 7 18412544327337275435 11471102 22 16414913046320290336 12202030 40 18341040827141032728 12400797 245 17346316046026077285 12633257 1 17489318438161527187 12841375 7 18411139134281297526 128993 33 8502114953544416539 13764800 53 10951755417679688773 14251705 54 18049727622206886915 14251764 38 10516945775477002419 17834072 14 18269536347618153173 18186145 218 15285635504197576125 18981168 100 10735591466081988516 20304884 271 8718534017493214734 20361792 2 18040444295156431713 20621476 91 18193251071843830610 20653085 51 10881393214790184841 21256008 148 18116709621367172557 21731516 1 18187656790186342784 22802520 49 14996277050495605221 232386 152 18341342101916828558 23402539 116 16444764727507638202 23419403 2 17770178869724690929 251288 83 16343140367406506071 2637199 183 12397117229977531775 3797600 57 14115822356787316051 568465 68 16988560148368371506 6338986 31 18411697729259017769 9882013 296 15051448383682558607 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 6.08 2.47 1.52 0.73 0.57 -0.2 4.78 -0.21 0.46 -0.19 -0.05 -0.51 -0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 606.101 > <PUBCHEM_SHAPE_VOLUME> 184.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000449 (trans-gamma-Bisabolene)