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Showing structure for CDB000369 (Galactosamine)
2794221 -OEChem-10181923253D 25 24 0 1 0 0 0 0 0999 V2000 0.7467 1.5014 0.8337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 -1.3320 -0.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 -1.0114 1.0709 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3144 -0.2701 -0.4273 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0891 -0.4836 -0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 1.2550 -0.8552 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6176 0.4549 -0.1387 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6503 -0.3513 0.2112 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9260 -0.3524 -0.1791 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9381 0.4797 0.3430 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1414 0.5379 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 -0.4281 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4951 0.9318 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 -0.8930 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 -1.1323 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 1.1576 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2635 1.2862 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 1.0403 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 1.0807 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 -2.0030 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 0.6510 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 1.9653 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0870 -1.0419 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 -1.5104 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0680 0.3207 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 5 12 2 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 6 22 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 11 18 1 0 0 0 0 12 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2794221 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 25 16 26 43 32 14 19 3 17 30 42 35 21 5 7 38 10 31 27 11 39 41 40 13 20 4 33 36 34 9 18 2 28 6 44 37 12 24 23 8 15 29 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 10 0.33 11 0.28 12 0.45 19 0.4 2 -0.68 20 0.4 21 0.36 22 0.36 23 0.06 24 0.4 25 0.4 3 -0.68 4 -0.68 5 -0.57 6 -0.99 7 0.28 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 11 > <PUBCHEM_CONFORMER_ID> 002AA2ED00000001 > <PUBCHEM_MMFF94_ENERGY> 22.5087 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.841 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 17704078395109634124 11062470 55 9079118843016417423 12032990 46 18201447960412682230 12932764 1 18340193163525757313 13690532 89 18131072640471373951 14325111 11 18187082819378455925 14993402 34 18273217507968143335 15310529 11 18040431075078010283 15775835 57 18409451388338339699 16945 1 17917981763664416745 190213 19 18334580148381974854 20279233 1 12757152363620797536 20645477 70 17676478398532354771 20671657 1 18056482987245921721 20711983 171 17822570499882383861 21293036 1 18343587347531266332 23235685 24 17632580443800102295 23402539 116 17489586736088804949 5084963 1 18333733524560651097 > <PUBCHEM_SHAPE_MULTIPOLES> 212.63 6.49 1.16 0.88 0.88 0.14 0.05 -0.67 -0.61 -0.11 0.01 0.01 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 403.184 > <PUBCHEM_SHAPE_VOLUME> 129.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000369 (Galactosamine)
