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Showing structure for CDB006066 (Alpha-alpha-Dimethylphenol)
123377 -OEChem-12282222273D 32 33 0 0 0 0 0 0 0999 V2000 0.5255 -1.3154 1.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0508 1.1653 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 0.3415 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 0.3992 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0881 1.6330 1.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 2.5113 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4246 -0.8276 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 0.8644 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 -0.0597 -1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2307 0.1420 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 -1.5493 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 0.1427 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6639 -0.7758 -1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3886 -0.5743 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 -1.0640 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6052 -1.0333 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 2.1608 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 2.3347 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 0.8198 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9838 3.0766 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 3.1647 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 2.3615 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 1.7883 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 0.1248 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1133 0.4781 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7851 -2.4910 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 0.5188 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8322 -1.1340 -2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 -0.7745 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 -1.6260 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5068 -1.5911 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8556 -2.1593 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 14 2 0 0 0 0 10 25 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 15 2 0 0 0 0 12 27 1 0 0 0 0 13 16 2 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 123377 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 6 2 7 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 0.29 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.14 30 0.15 31 0.15 32 0.45 4 -0.14 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 donor 3 2 5 6 hydrophobe 6 3 7 8 11 12 15 rings 6 4 9 10 13 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0001E1F100000001 > <PUBCHEM_MMFF94_ENERGY> 64.8563 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10618630 7 18131071493857589390 11471102 22 12463579460564576622 11578080 2 18200576038891834576 12251169 10 13110955461669548991 12423570 1 11629766608542022976 124424 183 14404912357842536779 12553582 1 18272368672149088839 12892183 10 14333129667328739831 13299463 15 17240485775461785670 13571099 52 13695584451437933550 13581323 91 15410896288344434327 13705890 14 17894629262299070206 15375462 189 18272657856560206842 15653759 3 15051736391030466711 15906896 17 17977102353835673917 16752209 62 18129370506831164333 16945 1 18335140946367045688 17349148 13 18114465574818990258 17804303 29 15985114023857709159 18186145 218 16515688822918111924 18534176 82 14852187142259656608 19422 9 18343313556092760143 200 152 18187086126830418950 20361792 2 18343011203438344445 20671657 53 17968656017264293806 21524375 3 10809344442446024445 21713013 43 17749392593838219575 21731516 1 18202273706387625639 22112679 90 17988097637390220913 22802520 49 16226320405171582547 23184049 59 10735884945539569284 232386 152 17418097662819422501 23402539 116 18335143051481185166 23419403 2 15115553158540226117 23559900 14 14706929554004182188 3323516 105 17968384566593461371 353137 74 17967535640579723248 449060 23 18130793338779731262 465052 167 18129390457223721671 7364860 26 16915088766775932993 74978 22 17774431811002628079 77492 1 18271258161051863401 83771 10 18272936020090674007 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 5.62 1.82 1.53 0.53 0.87 -0.13 -3.09 1.18 -0.28 -0.11 0.2 0.01 -0.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 699.919 > <PUBCHEM_SHAPE_VOLUME> 177.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006066 (Alpha-alpha-Dimethylphenol)