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Showing structure for CDB005880 (Ethylmethylphenanthrene)
85977003 -OEChem-12282222003D 33 35 0 0 0 0 0 0 0999 V2000 0.5213 0.2407 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 0.6916 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2665 -1.1462 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9102 -0.2140 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5582 1.1397 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 0.6880 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1404 -0.6989 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 -1.5979 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3266 0.2531 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 -2.0445 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6592 -1.5802 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 2.1554 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 1.5864 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4682 -1.1498 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 0.7989 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 1.1220 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5293 -0.2443 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 2.2142 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 -2.6685 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4665 0.9710 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 -0.5902 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 -3.1171 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 -2.3007 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 2.6171 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 2.4215 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 2.6448 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7935 2.6592 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6877 -2.2138 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7929 0.0318 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8873 1.1050 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2741 1.6640 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1040 1.8276 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5511 -0.6065 -0.2170 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 5 2 0 0 0 0 2 4 2 0 0 0 0 2 12 1 0 0 0 0 3 8 2 0 0 0 0 3 10 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 19 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 85977003 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 10 -0.15 11 -0.15 12 0.14 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.14 22 0.15 23 0.15 27 0.15 28 0.15 32 0.15 33 0.15 4 -0.14 5 -0.15 8 -0.15 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 15 hydrophobe 6 1 2 3 4 10 11 rings 6 1 3 5 6 7 8 rings 6 6 7 13 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 051FE7AB00000001 > <PUBCHEM_MMFF94_ENERGY> 56.7741 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.349 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 16682035836320354423 10608611 8 18410005516571476729 10616163 171 18340486767838869263 10967382 1 18411416189583504154 10980938 120 18338515244594898498 11132069 177 18411693279446071977 11471102 20 18411413981975731654 12236239 1 17967530190825348352 12403259 415 18411693309891307217 12403814 3 17676483934771072813 12644460 14 18260832549053243418 13140716 1 18194955464636252666 13221675 6 18411979156716989451 13380535 76 18409729560232297547 14144814 61 18411979122573353723 14790565 3 18337117864390913028 14911166 2 18342182184951509452 15196674 1 18410854326299195075 15442244 35 18124031230583947819 15536298 74 18343018848417028862 15775835 57 18408606941738062510 1601671 61 18409730647338908940 16945 1 18411693322411802946 18186145 218 18131633395733475849 200 152 18060695100680488663 20510252 161 18200875080632146385 20645477 70 18270397183365674471 21267235 1 18411989087129881151 21501502 16 18337950086896353235 221490 88 18409736174545249979 22854114 111 18410289215934857041 23366157 5 17969789562245097906 23402539 116 18271517667260149887 23402655 69 18341889650275847045 23463225 33 18409727335639282435 23559900 14 18125997170576304858 25 1 18408601457297096450 2748010 2 17907014337304772610 296302 2 17603305955326907095 3004659 81 18335145259616777326 335352 9 18195243308785842535 350125 39 18410858759280743361 3545911 37 18411138030706674289 474 4 17531253902166127868 4990 188 17989214733083111596 5104073 3 18410572847127764371 57096353 35 18412538829789660511 69090 78 18271800237828288063 7364860 26 18343017770511937498 9709674 26 18411703188205279151 > <PUBCHEM_SHAPE_MULTIPOLES> 349.85 8.69 2.02 0.7 0 0.11 0.06 -1.92 1.16 0.24 -0.07 0.34 -0.06 -0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 779.129 > <PUBCHEM_SHAPE_VOLUME> 175.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005880 (Ethylmethylphenanthrene)