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Showing structure for CDB005904 (Methylbenz[a]anthracene)
17347 -OEChem-12282222033D 33 36 0 0 0 0 0 0 0999 V2000 0.4619 0.2180 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -1.1182 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3869 -1.3932 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3422 -0.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 0.4633 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 0.9687 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5231 1.2387 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7756 -0.6395 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 -2.1780 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 -1.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 -2.8239 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 -0.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.7544 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 2.0015 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 -0.4347 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6544 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2238 1.7135 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 1.9445 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 0.8493 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 2.2843 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -3.2228 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -2.7973 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8453 -2.9786 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 -3.2206 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 -3.4639 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 -1.6439 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 2.6507 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 3.0432 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -1.2817 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7169 0.1658 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9491 2.5219 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2607 2.9509 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 0.9916 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 18 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 19 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17347 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 10 -0.15 11 0.14 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 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.14 30 0.15 31 0.15 32 0.15 33 0.15 7 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 6 1 2 3 4 6 7 rings 6 1 2 5 8 9 10 rings 6 4 6 12 14 16 17 rings 6 5 8 13 15 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 000043C300000001 > <PUBCHEM_MMFF94_ENERGY> 76.3357 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.37 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 16969704387525971143 10608611 8 18410292501590106624 10616163 171 18339363079502411510 10646746 165 18410857685364384828 10967382 1 18410573968061285220 11132069 177 18409726304884178184 11370993 70 18410570682321613505 11471102 20 18411134693195260574 12173636 292 18339356473852876806 12403814 3 17821441366039188789 12644460 14 18188211983581834914 13140716 1 18409722993728078834 13380535 76 18411138026037446462 13583140 156 16878213230076743681 138480 1 17618222806322486979 14787075 74 18342172293710365979 14790565 3 18269562641767376161 15196674 1 18410573976561536039 15442244 35 18194962946416703338 15536298 74 18341895147543809494 16945 1 18410575067499365286 17492 89 18410855443202552571 18186145 218 18270686342096529405 19591789 44 18410012100450438339 200 152 18060697290834423153 20510252 161 18343586213881706441 20645477 70 18271807865342059438 21267235 1 18410864251937084526 21501502 16 18411130346683413462 221490 88 18337681818881040602 23227448 37 18412544348769868767 23366157 5 18041564616164754370 23402539 116 18342449357481415829 23402655 69 18271804596935204989 23557571 272 18199197363100409598 23558518 356 17899978523801814272 23559900 14 18271806762131829366 238 59 16237547316503093941 2748010 2 18267027334908400582 3004659 81 18261966138043932622 335352 9 18338234865209355982 34934 24 18410006650084107778 350125 39 18266182909888519912 3545911 37 18411703188036097300 4214541 1 18410573993778575328 474 4 17822015349716224476 495365 180 17417800786485568952 5104073 3 18409167692610265387 58051976 378 18341328894802924093 59755656 215 18341056233779320726 633830 44 18057323886366034885 69090 78 18411134736303234455 7364860 26 18269557152577216374 9709674 26 18413112757542729862 > <PUBCHEM_SHAPE_MULTIPOLES> 391.01 8.73 2.63 0.62 0.47 0.82 0 -3.77 0 -0.31 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 897.127 > <PUBCHEM_SHAPE_VOLUME> 186.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005904 (Methylbenz[a]anthracene)