1.0 2019-10-15 19:51:28 UTC 2019-10-15 19:51:28 UTC FDB093600 2,4-Dihydroxy-1,4-benzoxazin-3-one glucuronide C14H15NO10 357.271 357.069595687 (2R,4R,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)oxy]oxane-2-carboxylic acid (2R,4R,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-oxo-2H-1,4-benzoxazin-2-yl)oxy]oxane-2-carboxylic acid [H]C1(O[C@@]2([H])O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C2([H])O)OC2=CC=CC=C2N(O)C1=O InChI=1S/C14H15NO10/c16-7-8(17)10(12(20)21)24-13(9(7)18)25-14-11(19)15(22)5-3-1-2-4-6(5)23-14/h1-4,7-10,13-14,16-18,22H,(H,20,21)/t7-,8?,9?,10-,13-,14?/m1/s1 CKVNYXWAZIGXDC-CPFHXUIISA-N belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. O-glucuronides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteropolycyclic compounds Acetals Azacyclic compounds Benzenoids Benzomorpholines Benzoxazinones Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Hydroxamic acids Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols 1-o-glucuronide Acetal Alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Benzomorpholine Benzoxazine Benzoxazinone Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Glycosyl compound Hydrocarbon derivative Hydroxamic acid Hydroxy acid Monocarboxylic acid or derivatives Monosaccharide O-glucuronide O-glycosyl compound Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Oxazinane Polyol Pyran Secondary alcohol logp -1.10 ALOGPS logs -1.16 ALOGPS solubility 2.46e+01 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic 2.87 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2R,4R,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 357.271 ChemAxon mono_mass 357.069595687 ChemAxon smiles [H]C1(O[C@@]2([H])O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C2([H])O)OC2=CC=CC=C2N(O)C1=O ChemAxon formula C14H15NO10 ChemAxon inchi InChI=1S/C14H15NO10/c16-7-8(17)10(12(20)21)24-13(9(7)18)25-14-11(19)15(22)5-3-1-2-4-6(5)23-14/h1-4,7-10,13-14,16-18,22H,(H,20,21)/t7-,8?,9?,10-,13-,14?/m1/s1 ChemAxon inchikey CKVNYXWAZIGXDC-CPFHXUIISA-N ChemAxon polar_surface_area 166.22 ChemAxon refractivity 74.29 ChemAxon polarizability 31.39 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 164107 Specdb::MsMs 2373372 Specdb::MsMs 2373373 Specdb::MsMs 2373374 Specdb::MsMs 2566271 Specdb::MsMs 2566272 Specdb::MsMs 2566273 Specdb::NmrOneD 73432 Specdb::NmrOneD 73433 Specdb::NmrOneD 73434 Specdb::NmrOneD 73435 Specdb::NmrOneD 73436 Specdb::NmrOneD 73437 Specdb::NmrOneD 73438 Specdb::NmrOneD 73439 Specdb::NmrOneD 73440 Specdb::NmrOneD 73441 Specdb::NmrOneD 73442 Specdb::NmrOneD 73443 Specdb::NmrOneD 73444 Specdb::NmrOneD 73445 Specdb::NmrOneD 73446 Specdb::NmrOneD 73447 Specdb::NmrOneD 73448 Specdb::NmrOneD 73449 Specdb::NmrOneD 73450 Specdb::NmrOneD 73451 FOBI:030734