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Showing structure for CDB005896 (Benzo[ghi]fluoranthene)
9144 -OEChem-10091911133D 28 32 0 0 0 0 0 0 0999 V2000 0.0000 0.6971 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 -0.0836 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 -0.0836 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7275 -1.4193 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 -1.4193 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3897 0.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 -2.3722 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -2.3722 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2967 2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 2.6682 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 1.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4718 1.8590 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4009 -0.5489 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4008 -0.5489 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 -1.9281 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 -1.9280 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 -3.4325 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 -3.4326 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 3.7508 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 3.7507 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 2.3431 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4459 2.3430 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4482 -0.2581 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4482 -0.2581 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 -2.6656 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8612 -2.6654 -0.0003 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 6 2 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9144 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 5 1 2 3 4 5 rings 6 1 2 6 7 11 13 rings 6 1 3 6 8 12 14 rings 6 2 4 7 9 15 17 rings 6 3 5 8 10 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 000023B800000001 > <PUBCHEM_MMFF94_ENERGY> 90.2647 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.902 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17907550573475009946 10411042 1 18410575084669217635 10493431 412 17838623253647341089 10967382 1 18050567644631347207 1100329 8 18195528086518836528 11578080 2 17273670213800065857 11680986 33 18411693279414709193 12553582 1 18410859862469965007 13140716 1 18266459991076510498 13583140 156 14117519796729942983 138480 1 14880034022316642369 14223421 5 18410572915704607456 14790565 3 18266482986332374244 15042514 8 17904764379879537898 15196674 1 18410855464423168077 15442244 35 18338797818977676874 16945 1 18410855464423129094 193761 8 18410575088958241092 19591789 44 17187292266219482297 20510252 161 18199183984134520096 20905425 154 18341337785348108780 21267235 1 18410865355733363938 21501502 16 18410577283691693676 23184049 29 18410291389357308686 2334 1 17978510067709842020 23366157 5 18113337531533393868 23419403 2 16249601498463816225 23463225 33 18409729599018514610 23559900 14 17982448193004058518 238 59 17185264122860142479 2748010 2 18411415115852229700 335352 9 18266458706923493493 34934 24 18264762160729891066 350125 39 18409736131701065365 352729 6 17689997830066082955 54173680 148 18266179418217375194 589210 1 18410573985151503105 7364860 26 18341050842962387034 8809292 202 18334580130975616307 9709674 26 18341613659709071078 > <PUBCHEM_SHAPE_MULTIPOLES> 370.43 4.97 3.38 0.62 0 0.74 0 -1.55 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 892.926 > <PUBCHEM_SHAPE_VOLUME> 168 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005896 (Benzo[ghi]fluoranthene)