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Showing structure for CDB006073 (m-Ethylstyrene)
24143 -OEChem-12282222283D 22 22 0 0 0 0 0 0 0999 V2000 -1.1539 -0.0233 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3689 -0.8479 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1096 -0.6140 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 0.1576 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 1.3389 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 -1.4527 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 1.5198 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 2.1105 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 -0.4578 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -1.7312 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1368 -0.2377 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1321 -1.6515 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 -1.6750 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2598 1.8107 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2165 -2.1048 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8334 -2.0489 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2351 -0.6724 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 2.1361 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 3.1709 0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3859 0.1901 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 -2.0776 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1073 -2.4390 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 15 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 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 24143 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 2 3 6 4 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.14 10 -0.3 13 0.15 14 0.15 18 0.15 19 0.15 2 0.14 20 0.15 21 0.15 22 0.15 3 -0.15 4 0.03 5 -0.15 7 -0.15 8 -0.15 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 10 hydrophobe 1 6 hydrophobe 6 1 3 4 5 7 8 rings > <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> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00005E4F00000001 > <PUBCHEM_MMFF94_ENERGY> 23.5287 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18270385131950653194 14128692 85 18334863805217948324 161256 15 18340485685280068860 16945 1 18124024895496747005 20645477 70 18193829569362721399 20871998 184 18058444314183913910 20871998 22 18271537437137388878 21040471 1 17693660307841390860 23500284 5 18335422300968900755 23552423 10 18334016073194698820 241688 4 18410290281124027224 2748010 2 18341320141606905244 29004967 10 18192709166596681865 81228 2 18196651783149602192 > <PUBCHEM_SHAPE_MULTIPOLES> 205.8 4.1 2.12 0.73 0.1 0.61 0.02 -3.02 0.41 0.09 0.31 -0.21 -0.1 0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 418.831 > <PUBCHEM_SHAPE_VOLUME> 116.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006073 (m-Ethylstyrene)