MolDB5R demo: details for selected entry

4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid (46)
hit structure

CID46
pubchem_compound_canonicalized1
pubchem_cactvs_complexity307
pubchem_cactvs_hbond_acceptor9
pubchem_cactvs_hbond_donor5
pubchem_cactvs_rotatable_bond7
pubchem_cactvs_subskeysAAADccBgPAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIACAAAAxAIQICQCIIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
pubchem_iupac_openeye_name4,5-dihydroxy-2-oxo-6-phosphonooxy-hexanoic acid
pubchem_iupac_cas_name4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid
pubchem_iupac_systematic_name4,5-dihydroxy-2-oxo-6-phosphonooxy-hexanoic acid
pubchem_iupac_traditional_name4,5-dihydroxy-2-keto-6-phosphonooxy-hexanoic acid
pubchem_nist_inchiInChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)
pubchem_cactvs_xlogp0
pubchem_exact_mass258.014068
pubchem_molecular_formulaC6H11O9P
pubchem_molecular_weight258.119901
pubchem_openeye_can_smilesC(C(C(COP(=O)(O)O)O)O)C(=O)C(=O)O
pubchem_openeye_iso_smilesC(C(C(COP(=O)(O)O)O)O)C(=O)C(=O)O
pubchem_cactvs_tpsa162
pubchem_monoisotopic_weight258.014068
pubchem_total_charge0
pubchem_heavy_atom_count16
pubchem_atom_def_stereo_count0
pubchem_atom_udef_stereo_count2
pubchem_bond_def_stereo_count0
pubchem_bond_udef_stereo_count0
pubchem_isotopic_atom_count0
pubchem_component_count1
pubchem_cactvs_tauto_count2
pubchem_bondannotations
11  2  3
12  3  3