CID | 46 |
pubchem_compound_canonicalized | 1 |
pubchem_cactvs_complexity | 307 |
pubchem_cactvs_hbond_acceptor | 9 |
pubchem_cactvs_hbond_donor | 5 |
pubchem_cactvs_rotatable_bond | 7 |
pubchem_cactvs_subskeys | AAADccBgPAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAIACAAAAxAIQICQCIIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== |
pubchem_iupac_openeye_name | 4,5-dihydroxy-2-oxo-6-phosphonooxy-hexanoic acid |
pubchem_iupac_cas_name | 4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid |
pubchem_iupac_systematic_name | 4,5-dihydroxy-2-oxo-6-phosphonooxy-hexanoic acid |
pubchem_iupac_traditional_name | 4,5-dihydroxy-2-keto-6-phosphonooxy-hexanoic acid |
pubchem_nist_inchi | InChI=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_xlogp | 0 |
pubchem_exact_mass | 258.014068 |
pubchem_molecular_formula | C6H11O9P |
pubchem_molecular_weight | 258.119901 |
pubchem_openeye_can_smiles | C(C(C(COP(=O)(O)O)O)O)C(=O)C(=O)O |
pubchem_openeye_iso_smiles | C(C(C(COP(=O)(O)O)O)O)C(=O)C(=O)O |
pubchem_cactvs_tpsa | 162 |
pubchem_monoisotopic_weight | 258.014068 |
pubchem_total_charge | 0 |
pubchem_heavy_atom_count | 16 |
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 | 11 2 3
12 3 3 |