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Showing structure for CDB000728 (2,6-Diemthyl-2,6-octadiene)
137614 -OEChem-12282219363D 28 27 0 0 0 0 0 0 0999 V2000 -0.5431 0.2907 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 0.1862 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9687 -0.1183 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 0.7247 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 0.0440 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -1.5589 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0314 0.7088 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 0.7668 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 -1.4366 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4569 0.3927 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 -0.3297 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 1.3233 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 -0.8502 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 0.7557 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8616 1.8038 -0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -2.1973 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 -1.6830 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 -1.9502 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 1.7409 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0908 1.8424 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4887 0.6367 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9502 0.3699 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2986 -1.6361 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6143 -1.9095 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 -1.9271 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8761 1.1983 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0423 0.3303 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 -0.5324 -0.6465 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 11 1 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 3 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 137614 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 14 2 6 16 10 23 21 18 15 7 5 8 20 1 9 19 4 11 17 22 13 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 0.14 10 0.14 15 0.15 19 0.15 2 0.14 3 -0.28 4 -0.29 5 -0.28 6 0.14 7 -0.29 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 10 hydrophobe 1 6 hydrophobe 3 5 8 9 hydrophobe 4 1 2 3 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0002198E00000003 > <PUBCHEM_MMFF94_ENERGY> 7.8343 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.305 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18202002126989236497 12500047 106 18341325673429635434 12932764 1 18340778129518558600 14123238 8 18260831514076920205 14144814 61 18411986831876178145 14325111 11 18411139142749776066 15775835 57 18411702097151262442 17834076 25 18272934929327405196 190213 19 17676210160639081489 1986462 14 8790618012800405040 20279233 1 17561091318848791566 20528008 55 18273492377269360889 20645477 70 18338234864861520910 22485316 2 18409163320428528650 23402539 116 18272643537851632525 3248919 1 17531251711505836342 42 15 18187649080862386873 449060 50 18408605885345172636 58051976 100 18336548317198368063 581208 293 18187363238326059194 69090 78 18411415107700326879 > <PUBCHEM_SHAPE_MULTIPOLES> 205.8 8.15 1.26 0.73 0.71 0.55 -0.02 -1.04 0.5 -0.19 0 -0.03 -0.02 -0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 375.895 > <PUBCHEM_SHAPE_VOLUME> 132.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000728 (2,6-Diemthyl-2,6-octadiene)