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Showing structure for CDB000283 (p-Ethyl benzyl acetate)
12732713 -OEChem-12282219493D 27 27 0 0 0 0 0 0 0999 V2000 2.2772 0.3816 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3214 -0.6944 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 -0.1856 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1017 0.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1248 -0.6300 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 -0.2957 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9408 -0.2977 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -0.5180 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 -0.5199 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 -0.8676 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4511 1.5371 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6485 0.3274 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2223 1.7118 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 -0.4290 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -0.4310 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4656 -0.2081 -2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 -0.2116 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 -0.5995 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 -0.6029 2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 -1.4482 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8877 -1.4469 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0469 2.0379 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 1.6696 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0467 2.0400 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8998 2.2461 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 2.2434 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 1.6521 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12732713 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 11 16 2 12 3 7 4 14 6 9 10 8 5 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.43 10 0.42 12 0.66 13 0.06 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.57 3 -0.14 4 0.14 5 -0.14 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 11 hydrophobe 1 2 acceptor 6 3 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 00C2492900000001 > <PUBCHEM_MMFF94_ENERGY> 23.0853 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 250 12757149082698235183 11132069 177 16588021333549428935 11769659 78 8646475315823190409 12119455 92 18333726901473316783 12251169 10 15936412255600708047 13214271 11 18335421304863152143 13675066 3 14056715746972243875 14911166 2 15769768044802939225 14943859 89 18343580750456270363 14993402 34 16989125357263412065 15209294 21 17458905925605763957 15775835 57 18130787884297820228 16945 1 15697993012379335107 17846911 113 16732979829953434783 18186145 218 18040990744093207358 187816 3 15626222412108207747 19026448 4 18337681836482798891 19026448 5 18411691063660029231 20112054 13 18260829332249442596 20645464 45 17603307054975892827 20645476 183 17703783743368685591 20645477 56 17022897978134315118 20871999 31 16844998117815188229 21119208 17 17418375796200735328 21293036 1 16128654141693177939 22713019 99 13183016324383479997 22926399 37 18059859488532956289 23402539 116 18341041960838130839 23402655 69 17989208153066905528 23559900 14 16950286170354943930 2748010 2 15359366421963338991 2838139 119 18267857299201183541 4175511 318 17203605982571644101 42 15 12324237256627981792 449060 50 18334017181385938343 633830 44 18334573551402100030 81539 233 17775008946668993862 > <PUBCHEM_SHAPE_MULTIPOLES> 255.8 8.82 1.23 1.07 3.97 0.57 0 4.14 0 0.35 0 -0.57 -0.19 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 517.925 > <PUBCHEM_SHAPE_VOLUME> 149.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000283 (p-Ethyl benzyl acetate)