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Showing structure for CDB000539 (4-Methylphenethylamine)
76751 -OEChem-12282220173D 23 23 0 0 0 0 0 0 0999 V2000 4.2219 -0.0145 -0.3489 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9593 0.0085 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 0.0045 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 0.0079 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 1.2106 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 -1.2053 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 -0.0028 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5648 1.2070 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 -1.2090 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7126 -0.0068 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2173 0.8834 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2206 -0.8646 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5581 0.8957 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 -0.8678 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 2.1598 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3367 -2.1517 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 2.1533 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 -2.1581 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -0.8872 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1990 0.8736 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8914 -0.0099 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 0.8109 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7410 0.0457 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 76751 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 3 4 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.99 10 0.14 15 0.15 16 0.15 17 0.15 18 0.15 2 0.14 22 0.36 23 0.36 3 -0.14 4 0.27 5 -0.15 6 -0.15 7 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 cation 1 1 donor 6 3 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 00012BCF00000001 > <PUBCHEM_MMFF94_ENERGY> 16.6058 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 14476963384680277354 11206711 2 18337658738148700893 12032990 46 18341051925547574107 12897270 3 18411136939605568084 13024252 1 17603309266915438979 14325111 11 18337390439904514864 14911166 2 18410848876423319229 14993402 34 18113335318965782301 15310529 11 16588292870071861609 15775835 57 17530965782732403524 16945 1 18410562994688823985 20201158 50 17988929963703155830 20645476 183 17749389294955053083 20653085 51 16877951584774037332 21040471 1 18338506431332322817 21119208 17 18040436590206382726 21293036 1 18408321094558536613 23235685 24 18408316679474535543 23402539 116 18342167852160378756 23402655 69 18123165954674647981 23552423 10 18116429447686437520 23559900 14 18341330068183284728 2748010 2 18049993687024737081 29004967 10 16272207496290792786 > <PUBCHEM_SHAPE_MULTIPOLES> 200.81 5.64 1.21 0.75 3.11 0 0 -0.02 -1.43 -0.5 0.07 0.18 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 405.226 > <PUBCHEM_SHAPE_VOLUME> 118 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000539 (4-Methylphenethylamine)