1.0 2011-09-21 01:24:48 UTC 2015-07-21 06:59:07 UTC FDB027466 beta-D-Glucopyranuronic acid Salicylacyl glucuronide is a natural human metabolite of acetylsilacylic acid generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. [HMDB] (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(2-hydroxybenzoyl)oxyoxane-2-carboxylic acid 1-(2-Hydroxybenzoate 1-(2-Hydroxybenzoate) beta-D-glucopyranuronic acid 1-(2-Hydroxybenzoate) beta-delta-glucopyranuronic acid 1-(2-Hydroxybenzoic acid Acyl SA glucuronide Salicyl acyl glucuronide C13H14O9 314.2449 314.063782046 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxybenzoyloxy)oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxybenzoyloxy)oxane-2-carboxylic acid 29315-53-5 O[C@@H]1[C@@H](O)[C@H](OC(=O)C2=CC=CC=C2O)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C13H14O9/c14-6-4-2-1-3-5(6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13-17H,(H,18,19)/t7-,8-,9+,10-,13-/m0/s1 IXVVXKRKCLJCKA-UNLLLRGISA-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 heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Benzoyl derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Salicylic acid and derivatives Secondary alcohols Vinylogous acids o-Hydroxybenzoic acid esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Hydrocarbon derivative Hydroxy acid Monocyclic benzene moiety Monosaccharide O-glucuronide O-hydroxybenzoic acid ester Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenol Polyol Pyran Salicylic acid or derivatives Secondary alcohol Vinylogous acid Solid logp -0.62 ALOGPS logs -1.18 ALOGPS solubility 2.08e+01 g/l ALOGPS logp 0.23 ChemAxon pka_strongest_acidic 2.95 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxybenzoyloxy)oxane-2-carboxylic acid ChemAxon average_mass 314.2449 ChemAxon mono_mass 314.063782046 ChemAxon smiles O[C@@H]1[C@@H](O)[C@H](OC(=O)C2=CC=CC=C2O)O[C@@H]([C@H]1O)C(O)=O ChemAxon formula C13H14O9 ChemAxon inchi InChI=1S/C13H14O9/c14-6-4-2-1-3-5(6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13-17H,(H,18,19)/t7-,8-,9+,10-,13-/m0/s1 ChemAxon inchikey IXVVXKRKCLJCKA-UNLLLRGISA-N ChemAxon polar_surface_area 153.75 ChemAxon refractivity 67.59 ChemAxon polarizability 28.11 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17373 Specdb::CMs 39439 Specdb::CMs 164073 Specdb::MsMs 304393 Specdb::MsMs 304394 Specdb::MsMs 304395 Specdb::MsMs 347587 Specdb::MsMs 347588 Specdb::MsMs 347589 Specdb::MsMs 2352511 Specdb::MsMs 2352512 Specdb::MsMs 2352513 Specdb::MsMs 2583671 Specdb::MsMs 2583672 Specdb::MsMs 2583673 Specdb::NmrOneD 92212 Specdb::NmrOneD 92213 Specdb::NmrOneD 92214 Specdb::NmrOneD 92215 Specdb::NmrOneD 92216 Specdb::NmrOneD 92217 Specdb::NmrOneD 92218 Specdb::NmrOneD 92219 Specdb::NmrOneD 92220 Specdb::NmrOneD 92221 Specdb::NmrOneD 92222 Specdb::NmrOneD 92223 Specdb::NmrOneD 92224 Specdb::NmrOneD 92225 Specdb::NmrOneD 92226 Specdb::NmrOneD 92227 Specdb::NmrOneD 92228 Specdb::NmrOneD 92229 Specdb::NmrOneD 92230 Specdb::NmrOneD 92231 HMDB10314 #<Reference:0x000055ce31d30540> #<Reference:0x000055ce31d30388> #<Reference:0x000055ce31d301d0> #<Reference:0x000055ce31d30018> #<Reference:0x000055ce31d2fe10> Beta-glucuronidase P08236 GUSB