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Showing structure for CDB000013 (Cannabidiol-C4)
59444413 -OEChem-12282220023D 50 51 0 1 0 0 0 0 0999 V2000 0.5693 -1.2526 1.6783 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 0.6515 -2.6818 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 0.9881 0.5427 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7970 0.0039 -0.5775 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7660 1.0203 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3274 -0.3680 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 -1.2739 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7362 -1.4580 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -0.2940 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 2.3770 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 -0.9091 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 0.0495 -1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 -2.7613 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 2.9427 1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 -0.8376 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 -1.1810 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 -0.2223 -1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 3.0716 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8903 -1.1292 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6856 0.0320 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1754 -0.2934 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9503 0.8436 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 0.6595 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0223 0.4584 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0808 1.7190 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2223 1.3748 -0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1405 -0.6101 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4153 -0.3374 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2433 -2.0829 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5501 -3.1681 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 -3.5117 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 -2.6170 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 2.3192 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3507 2.9874 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 3.9568 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 -1.6591 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5476 0.0466 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 4.0742 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 2.6716 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2749 -1.3504 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0551 -2.0434 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2913 0.2595 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 0.9371 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 -1.6650 2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 0.8154 -3.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5843 -0.4878 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3164 -1.2052 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5867 1.0394 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0131 0.5901 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8548 1.7649 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 44 1 0 0 0 0 2 12 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 59444413 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 7 9 5 13 8 14 3 10 2 11 4 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.53 10 -0.28 11 0.08 12 0.08 13 0.14 14 0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.3 19 0.14 2 -0.53 29 0.15 3 0.14 36 0.15 37 0.15 38 0.15 39 0.15 4 0.28 44 0.45 45 0.45 6 0.14 7 -0.29 8 -0.28 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 1 2 donor 1 22 hydrophobe 6 3 4 5 6 7 8 rings 6 9 11 12 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 10 > <PUBCHEM_CONFORMER_ID> 038B0CBD00000001 > <PUBCHEM_MMFF94_ENERGY> 40.3293 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.372 > <PUBCHEM_SHAPE_FINGERPRINT> 10688039 33 18334576811219558669 11140007 195 18334011700596289957 11405975 8 18339645641765244131 11578080 2 17534649262365103760 11640471 11 16986591120659058232 12035758 1 18041544936771959856 12236239 1 17131545128811826406 12422481 6 17416700041933277297 12507560 14 18343299249889513366 12633257 1 17897705777337876128 12778500 126 18338522941719618777 13134695 92 18130497613318044072 13140716 1 16879360115420589307 13583140 156 17985833872198458803 14022347 108 16081087099601013919 14289901 80 18055069024109136123 14341114 176 18411140225545758481 14528608 73 8790884094683275427 14866123 147 17402607446839667818 15238133 3 18271248325698542648 15348495 7 18188219801202970507 15475509 84 17774720844990398928 15527383 91 18333733515870340423 15806764 133 17895460475746374013 15848702 151 18410567409673039895 16752209 62 15358515532838219695 16945 1 18337382872541300740 17980427 23 13973092407491514090 1813 80 17845666859011745750 18785283 64 18116428348623722420 19141452 34 18333449863456792279 20691752 17 16517075418649829442 20715895 44 17560811970661867777 20832881 197 18335706000791405275 21033648 29 18041542712237720381 21041028 32 18271519802112571000 21503847 285 18408605876997896233 23352939 185 17822589226472401988 23557571 272 14404921183958191315 23559900 14 18341894125315602618 239999 70 11241964867564262696 3286 77 18408036329573788286 3383291 50 15029241074701340519 345986 75 18192981630742776762 3472631 163 15051438470797917026 3680242 22 18272384048865296969 4072396 5 16056879083394398639 5895379 119 17273721787715011481 6327066 14 9798246748743581234 81228 2 18123466069487233976 8272917 22 18272374195619352366 8509985 295 18202567284888332897 9981440 41 17476908525202067056 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 11.15 2.66 1.52 20 1.8 0.67 -2.01 -4.19 -3.49 -0.4 0.16 0.28 -0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 912.778 > <PUBCHEM_SHAPE_VOLUME> 252.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000013 (Cannabidiol-C4)