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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB022595 (3-Keto-b-D-galactose)
440653 -OEChem-03112023053D 22 22 0 1 0 0 0 0 0999 V2000 -0.7642 0.9921 0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 -1.6462 1.4015 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8385 0.6098 -0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9154 2.5968 0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 -1.8775 -0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3977 0.7327 -0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2045 -0.2118 -0.4282 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3426 -1.3956 0.0156 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5619 0.3055 0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5589 1.3612 -0.1790 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1156 -1.0619 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 -0.4051 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1194 -0.0594 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6131 -2.2967 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 0.2698 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 1.5237 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8132 -0.4877 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 -1.2954 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 -2.4583 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -0.0306 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 2.4131 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3299 0.5858 -0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 440653 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 5 3 7 4 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.56 10 0.56 11 0.45 12 0.28 19 0.4 2 -0.68 20 0.4 21 0.4 22 0.4 3 -0.68 4 -0.68 5 -0.57 6 -0.68 7 0.28 8 0.34 9 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 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 6 acceptor 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> 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> 7 > <PUBCHEM_CONFORMER_ID> 0006B94D00000001 > <PUBCHEM_MMFF94_ENERGY> 15.8762 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.888 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 12621394679402515410 13380535 76 18264763444661231960 16945 1 18342735251736776701 18185500 45 17181372495673799018 20201158 50 18410855473023769207 20511035 2 18047470316302468116 20588541 1 18408326609349266220 21040471 1 17977661231890728989 23235685 24 18337103557453293236 23402655 69 18268975532907381605 23552423 10 18191590743969399799 241688 4 18052542075530825664 2748010 2 18268145349175984724 528886 8 18343576360809887215 63268167 104 18412547583059596969 > <PUBCHEM_SHAPE_MULTIPOLES> 211.74 3.53 2.1 0.81 1.91 0.47 -0.15 0.52 0.65 -0.84 -0.22 0.05 -0.25 0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 427.513 > <PUBCHEM_SHAPE_VOLUME> 122 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022595 (3-Keto-b-D-galactose)