MolDB5R demo: details for selected entry

4,5,6-trihydroxy-2,3-dioxohexanoic acid (18)
hit structure

CID18
pubchem_compound_canonicalized1
pubchem_cactvs_complexity233
pubchem_cactvs_hbond_acceptor7
pubchem_cactvs_hbond_donor4
pubchem_cactvs_rotatable_bond5
pubchem_cactvs_subskeysAAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAICQCAIAAAAAAAAAAAFAAAABEBYIAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
pubchem_iupac_openeye_name4,5,6-trihydroxy-2,3-dioxo-hexanoic acid
pubchem_iupac_cas_name4,5,6-trihydroxy-2,3-dioxohexanoic acid
pubchem_iupac_systematic_name4,5,6-trihydroxy-2,3-dioxo-hexanoic acid
pubchem_iupac_traditional_name4,5,6-trihydroxy-2,3-diketo-hexanoic acid
pubchem_nist_inchiInChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)
pubchem_cactvs_xlogp0
pubchem_exact_mass192.027003
pubchem_molecular_formulaC6H8O7
pubchem_molecular_weight192.12352
pubchem_openeye_can_smilesC(C(C(C(=O)C(=O)C(=O)O)O)O)O
pubchem_openeye_iso_smilesC(C(C(C(=O)C(=O)C(=O)O)O)O)O
pubchem_cactvs_tpsa132
pubchem_monoisotopic_weight192.027003
pubchem_total_charge0
pubchem_heavy_atom_count13
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_count63
pubchem_bondannotations
8  1  3
9  2  3