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Showing structure for FDB028419 (N-Acetyl-D-mannosamine)
65150 -OEChem-10181909233D 30 29 0 1 0 0 0 0 0999 V2000 -0.4272 1.5642 -1.5383 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2415 1.1669 -1.5232 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 0.2484 0.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0908 -2.4367 0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6866 2.4984 1.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1305 -2.2673 0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 0.0585 0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 0.5177 -0.7016 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5291 0.8934 -0.3087 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8815 0.3248 0.4739 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2966 -0.1699 0.4947 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3398 -1.5152 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9283 1.5515 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -1.2209 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1938 -1.2138 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0798 -0.3764 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 1.8431 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5492 -0.5122 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 -0.2935 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 -1.4293 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 -1.9357 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 0.8517 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1867 1.5778 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 1.6626 -2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1515 1.4070 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0944 -0.4473 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1045 -3.2792 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5016 -2.2244 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 -0.8696 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3385 -0.5512 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 24 1 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 11 1 0 0 0 0 3 26 1 0 0 0 0 4 12 1 0 0 0 0 4 27 1 0 0 0 0 5 13 2 0 0 0 0 6 14 2 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 65150 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 42 34 17 35 40 47 19 12 43 32 28 16 33 21 46 27 10 13 45 30 23 31 3 38 37 41 14 18 9 39 2 24 6 48 5 7 8 29 25 15 26 20 4 44 11 36 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.68 10 0.36 11 0.28 12 0.28 13 0.45 14 0.57 15 0.06 2 -0.68 22 0.37 23 0.06 24 0.4 25 0.4 26 0.4 27 0.4 3 -0.68 4 -0.68 5 -0.57 6 -0.57 7 -0.73 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <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 acceptor 1 7 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0000FE7E00000001 > <PUBCHEM_MMFF94_ENERGY> 31.1956 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.862 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18270969071736291067 10618630 7 18412542119713795563 11769659 78 18411132511336257755 13705890 14 17604988307175939243 14178342 30 18267858385742740538 14350558 41 18335980951760025374 15001771 113 18410015420375463408 15375462 189 18269284632607298547 16945 1 18339653342045266457 18186145 218 14563078282472089141 20201158 50 18334852869931006475 20369508 70 17985822877377540943 20645477 70 17967809509222554927 20671657 53 17749096794775837367 20711985 344 17701009649899152521 23419403 2 17981289525989939309 23500284 5 18411425011789494619 23532345 11 18199178508325517866 23559900 14 18200866297344768224 23598294 1 18058190382874618689 2748010 2 16677824714499551260 53812654 72 18195245512209651016 6338986 31 18341048609648010347 6992083 37 18047764706066717144 > <PUBCHEM_SHAPE_MULTIPOLES> 268.5 5.86 2.41 1.19 1.09 0.3 -0.21 3.58 0.08 0.32 0.52 -0.21 -0.68 -0.92 > <PUBCHEM_SHAPE_SELFOVERLAP> 516.187 > <PUBCHEM_SHAPE_VOLUME> 162.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB028419 (N-Acetyl-D-mannosamine)