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Showing structure for FDB022668 (Glucosamine)
45933887 -OEChem-10181912043D 25 25 0 1 0 0 0 0 0999 V2000 0.7944 1.0919 0.5831 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -1.8475 0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 -2.3575 -0.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 1.9641 -1.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 0.6945 0.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 0.9500 0.0936 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 -0.8312 -0.1892 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2237 -1.2358 0.1308 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5673 0.4971 0.4963 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1964 -0.0802 -0.1324 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5031 1.5675 0.2122 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6157 -0.4127 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3665 -0.7685 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2905 -1.5604 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5914 0.3206 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2363 0.1584 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 2.4549 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 -1.2922 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 -0.5874 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1445 1.7948 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5913 0.2454 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9834 -1.9169 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 -2.0705 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2036 2.8729 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 0.4632 0.3321 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> 45933887 > <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> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 02BCE53F00000001 > <PUBCHEM_MMFF94_ENERGY> 22.1319 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.951 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 8017503197973243313 12524768 44 18266748978178069651 13024252 1 16153423943743569208 13380535 76 18340482257927737211 15775835 57 18408605846917170984 161256 15 18051142388591324231 16945 1 18341624659046014769 18185500 45 17116068647509171571 193761 8 17547856252461482408 20588541 1 18339645542542711051 20871998 184 18342742961092530615 21040471 1 18267588996260532049 23235685 24 18341888546063160977 23552423 10 18117277175478166088 241688 4 16396343110649368706 2748010 2 18267861859886005305 369184 2 17022901229229535240 5084963 1 17823128106717199079 528886 8 18412538812451386107 6333449 129 18342170115882495536 66348 1 18339357594834111443 > <PUBCHEM_SHAPE_MULTIPOLES> 212.63 3.61 2.13 0.77 1.66 0.56 0.09 -0.54 -0.37 -0.54 0.38 -0.05 -0.13 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 422.071 > <PUBCHEM_SHAPE_VOLUME> 123.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022668 (Glucosamine)