| CID | 37 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 177 |
| pubchem_cactvs_hbond_acceptor | 6 |
| pubchem_cactvs_hbond_donor | 4 |
| pubchem_cactvs_rotatable_bond | 5 |
| pubchem_cactvs_subskeys | AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAICQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | 4,5,6-trihydroxy-2-oxo-hexanoic acid |
| pubchem_iupac_cas_name | 4,5,6-trihydroxy-2-oxohexanoic acid |
| pubchem_iupac_systematic_name | 4,5,6-trihydroxy-2-oxo-hexanoic acid |
| pubchem_iupac_traditional_name | 4,5,6-trihydroxy-2-keto-hexanoic acid |
| pubchem_nist_inchi | InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12) |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 178.047738 |
| pubchem_molecular_formula | C6H10O6 |
| pubchem_molecular_weight | 178.14 |
| pubchem_openeye_can_smiles | C(C(C(CO)O)O)C(=O)C(=O)O |
| pubchem_openeye_iso_smiles | C(C(C(CO)O)O)C(=O)C(=O)O |
| pubchem_cactvs_tpsa | 115 |
| pubchem_monoisotopic_weight | 178.047738 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 12 |
| pubchem_atom_def_stereo_count | 0 |
| pubchem_atom_udef_stereo_count | 2 |
| 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 | 2 |
| pubchem_bondannotations | 7 1 3
8 2 3 |
