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Showing structure for FDB012528 (D-Fructose)
439163 -OEChem-10171919453D 24 24 0 1 0 0 0 0 0999 V2000 -0.0247 -0.7678 0.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 0.6849 -2.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 0.7708 1.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 2.2524 0.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 -1.6459 0.3201 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 -2.1660 0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3382 1.1554 -0.7672 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0258 0.1033 0.1057 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0075 1.3145 -0.0841 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2847 -0.0727 0.4929 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0858 -0.7279 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 -0.9009 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9122 2.0870 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 1.6626 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 -0.0210 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 -0.1013 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 -1.3125 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8181 -1.0740 -1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2022 -0.4185 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 1.3824 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0912 1.5547 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 3.1158 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 -1.1309 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5339 -2.5821 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 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 11 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 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> 439163 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 11 2 4 8 6 3 7 10 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.56 10 0.28 11 0.28 12 0.28 2 -0.68 20 0.4 21 0.4 22 0.4 23 0.4 24 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.68 7 0.28 8 0.56 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <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 acceptor 1 6 donor 5 1 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 0006B37B00000001 > <PUBCHEM_MMFF94_ENERGY> 31.4257 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.962 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 10276082471184806373 13024252 1 14419567675298849404 137420 1 15252138147680583516 14128692 85 18187936143528441119 14817 1 17986128313301485165 15219459 28 17629772171107357701 16945 1 18197225741082772720 20653085 51 9006775444812011502 21040471 1 17907303143516409416 23552423 10 18260275182351681894 241688 4 18114743733199818040 29004967 10 18127122194119278499 369184 2 17842263775527868370 4369600 1 17691434187542222925 5084963 1 18042120955957259066 > <PUBCHEM_SHAPE_MULTIPOLES> 211.74 2.97 1.98 1.2 0.38 0.03 0.44 2.05 -0.21 -0.72 -0.33 0.21 -0.43 -0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 426.622 > <PUBCHEM_SHAPE_VOLUME> 124.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012528 (D-Fructose)