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Showing structure for CDB000145 (a-D-Galactosamine)
5317448 -OEChem-12282219403D 25 25 0 1 0 0 0 0 0999 V2000 0.4248 -1.2954 0.7319 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 2.2540 -0.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 1.5619 1.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 -2.0508 -0.8415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 0.1904 -0.6824 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0329 -0.0975 0.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 0.9340 -0.5448 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6255 0.9478 -0.2123 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6194 -0.0062 0.4110 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1728 -0.4855 -0.1869 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9670 -1.3979 0.4109 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6350 -0.5548 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0086 0.6124 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 1.5708 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 0.4124 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 -0.9165 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4341 -2.0163 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 -1.5915 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 -0.1633 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5060 -0.7500 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 -0.4937 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 2.5614 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 1.7819 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1413 -3.0078 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 -0.2191 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 22 1 0 0 0 0 3 8 1 0 0 0 0 3 23 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5317448 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.56 10 0.28 11 0.56 12 0.28 2 -0.68 20 0.36 21 0.36 22 0.4 23 0.4 24 0.4 25 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.99 7 0.28 8 0.28 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 cation 1 6 donor 6 1 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 0051234800000001 > <PUBCHEM_MMFF94_ENERGY> 24.0486 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.954 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18336257955776066509 12423570 1 8026247570820275497 12716758 59 18340485548157327674 13024252 1 17313110764865735490 14128692 85 18267031733197277604 14993402 34 18341611533963659375 161256 15 18339354283435587672 16945 1 18410566288591194714 18185500 45 18192992840575600943 193761 8 17542796751101332355 20871998 184 18341341062376779847 21040471 1 18192421974912901216 21501502 16 18125152981826701960 23402655 69 18120354490462564317 23552423 10 18044938128001550606 2748010 2 18121776402839372199 29004967 10 17489592246885085050 369184 2 18410573968351481090 5084963 1 18411138030442982305 528886 8 17967816088901001130 > <PUBCHEM_SHAPE_MULTIPOLES> 212.63 3.59 1.91 0.85 1.7 0.21 0.04 -0.11 -0.38 -0.76 -0.12 0.07 0 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 423.469 > <PUBCHEM_SHAPE_VOLUME> 123 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000145 (a-D-Galactosamine)