CID | 95 |
pubchem_compound_canonicalized | 1 |
pubchem_cactvs_complexity | 201 |
pubchem_cactvs_hbond_acceptor | 7 |
pubchem_cactvs_hbond_donor | 5 |
pubchem_cactvs_rotatable_bond | 5 |
pubchem_cactvs_subskeys | AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAICQCAIAAAAAAAAAAAFAAAABEBYIAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== |
pubchem_iupac_openeye_name | 2,4,5,6-tetrahydroxy-3-oxo-hexanoic acid |
pubchem_iupac_cas_name | 2,4,5,6-tetrahydroxy-3-oxohexanoic acid |
pubchem_iupac_systematic_name | 2,4,5,6-tetrahydroxy-3-oxo-hexanoic acid |
pubchem_iupac_traditional_name | 2,4,5,6-tetrahydroxy-3-keto-hexanoic acid |
pubchem_nist_inchi | InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13) |
pubchem_cactvs_xlogp | 0 |
pubchem_exact_mass | 194.042653 |
pubchem_molecular_formula | C6H10O7 |
pubchem_molecular_weight | 194.1394 |
pubchem_openeye_can_smiles | C(C(C(C(=O)C(C(=O)O)O)O)O)O |
pubchem_openeye_iso_smiles | C(C(C(C(=O)C(C(=O)O)O)O)O)O |
pubchem_cactvs_tpsa | 135 |
pubchem_monoisotopic_weight | 194.042653 |
pubchem_total_charge | 0 |
pubchem_heavy_atom_count | 13 |
pubchem_atom_def_stereo_count | 0 |
pubchem_atom_udef_stereo_count | 3 |
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 | 41 |
pubchem_bondannotations | 8 1 3
9 2 3
12 4 3 |