1.0 2016-09-30 23:21:33 UTC 2020-04-22 15:17:17 UTC BMDB0006328 BMDB06328 D-Tagatose 1-phosphate D-Tagatose 1-phosphoric acid {[(3S,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]oxy}phosphonate C6H13O9P 260.1358 260.029718526 {[(3S,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]oxy}phosphonic acid D-tagatose 1-phosphate OC[C@@H](O)[C@H](O)[C@H](O)C(=O)COP(O)(O)=O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5+,6-/m1/s1 ZKLLSNQJRLJIGT-PQLUHFTBSA-N belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Monosaccharide phosphates Acyloins Alpha-hydroxy ketones Beta-hydroxy ketones Glycerone phosphates Hydrocarbon derivatives Monoalkyl phosphates Octoses Organic oxides Polyols Primary alcohols Secondary alcohols Sugar acids and derivatives Acyloin Alcohol Aliphatic acyclic compound Alkyl phosphate Alpha-hydroxy ketone Beta-hydroxy ketone Carbonyl group Glycerone phosphate Hydrocarbon derivative Ketone Monoalkyl phosphate Monosaccharide phosphate Octose monosaccharide Organic oxide Organic phosphoric acid derivative Phosphoric acid ester Polyol Primary alcohol Secondary alcohol Sugar acid Aliphatic acyclic compounds Solid logp -1.80 ALOGPS logs -1.05 ALOGPS logp -3.4 ChemAxon pka_strongest_acidic 1.18 ChemAxon pka_strongest_basic -3 ChemAxon iupac {[(3S,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]oxy}phosphonic acid ChemAxon average_mass 260.1358 ChemAxon mono_mass 260.029718526 ChemAxon smiles OC[C@@H](O)[C@H](O)[C@H](O)C(=O)COP(O)(O)=O ChemAxon formula C6H13O9P ChemAxon inchi InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5+,6-/m1/s1 ChemAxon inchikey ZKLLSNQJRLJIGT-PQLUHFTBSA-N ChemAxon polar_surface_area 164.75 ChemAxon refractivity 48.43 ChemAxon polarizability 20.74 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 13707 Specdb::CMs 38999 Specdb::CMs 164803 Specdb::NmrOneD 68112 Specdb::NmrOneD 68113 Specdb::NmrOneD 68114 Specdb::NmrOneD 68115 Specdb::NmrOneD 68116 Specdb::NmrOneD 68117 Specdb::NmrOneD 68118 Specdb::NmrOneD 68119 Specdb::NmrOneD 68120 Specdb::NmrOneD 68121 Specdb::NmrOneD 68122 Specdb::NmrOneD 68123 Specdb::NmrOneD 68124 Specdb::NmrOneD 68125 Specdb::NmrOneD 68126 Specdb::NmrOneD 68127 Specdb::NmrOneD 68128 Specdb::NmrOneD 68129 Specdb::NmrOneD 68130 Specdb::NmrOneD 68131 Specdb::MsMs 296206 Specdb::MsMs 296207 Specdb::MsMs 296208 Specdb::MsMs 337447 Specdb::MsMs 337448 Specdb::MsMs 337449 Specdb::MsMs 2453854 Specdb::MsMs 2453855 Specdb::MsMs 2453856 Specdb::MsMs 2485074 Specdb::MsMs 2485075 Specdb::MsMs 2485076 FDB023891 30776573 6101730 170862 2703813