1.0 2016-10-03 18:04:12 UTC 2020-05-11 20:42:04 UTC BMDB0010316 BMDB10316 Acetaminophen glucuronide Paracetamol glucuronide 4-(Acetylamino)phenyl beta-D-glucopyranosiduronic acid 4-(Acetylamino)phenyl beta-delta-glucopyranosiduronic acid 4-Acetamidophenol glucuronide 4-Acetamidophenyl b-D-glucopyranosiduronic acid 4-Acetamidophenyl b-delta-glucopyranosiduronic acid 4-Acetamidophenyl beta-D-glucopyranosiduronic acid 4-Acetamidophenyl beta-delta-glucopyranosiduronic acid p-Acetamidophenyl β-D-glucuronide 4-(Acetylamino)phenyl β-D-glucopyranosiduronic acid 4-Glucuronosidoacetanilide 4-Hydroxyacetanilide glucuronide Acetanilide glucuronide 4'-(Glucuronosyloxy)-acetanilide Deethylphenacetin glucuronide N-Acetyl-4-aminophenol glucuronide N-Acetyl-4-glucuronosidoaniline N-Acetyl-p-aminophenyl glucuronide Paracetamol O-glucuronide Paracetamol β-glucuronide Paracetamol beta-glucuronide p-Acetamidophenyl D-glucosiduronic acid p-Acetamidophenyl glucosiduronic acid p-Acetamidophenyl glucuronide PCM-g p-Acetamidophenylglucuronide Acetaminophen glucuronide C14H17NO8 327.2867 327.095416525 (2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid acetaminophen glucuronide 16110-10-4 CC(=O)NC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1 IPROLSVTVHAQLE-BYNIDDHOSA-N belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboximidic acids Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Polyols Propargyl-type 1,3-dipolar organic compounds Pyrans Secondary alcohols 1-o-glucuronide Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Carboxylic acid derivative Glucuronic acid or derivatives Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Propargyl-type 1,3-dipolar organic compound Pyran Secondary alcohol Aromatic heteromonocyclic compounds beta-D-glucosiduronic acid Solid logp -0.68 ALOGPS logs -1.07 ALOGPS logp -1 ChemAxon pka_strongest_acidic 3.17 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 327.2867 ChemAxon mono_mass 327.095416525 ChemAxon smiles CC(=O)NC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 ChemAxon formula C14H17NO8 ChemAxon inchi InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1 ChemAxon inchikey IPROLSVTVHAQLE-BYNIDDHOSA-N ChemAxon polar_surface_area 145.55 ChemAxon refractivity 74.91 ChemAxon polarizability 30.69 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 21028 Specdb::CMs 30468 Specdb::CMs 39441 Specdb::CMs 99948 Specdb::CMs 130709 Specdb::CMs 138443 Specdb::NmrOneD 92232 Specdb::NmrOneD 92233 Specdb::NmrOneD 92234 Specdb::NmrOneD 92235 Specdb::NmrOneD 92236 Specdb::NmrOneD 92237 Specdb::NmrOneD 92238 Specdb::NmrOneD 92239 Specdb::NmrOneD 92240 Specdb::NmrOneD 92241 Specdb::NmrOneD 92242 Specdb::NmrOneD 92243 Specdb::NmrOneD 92244 Specdb::NmrOneD 92245 Specdb::NmrOneD 92246 Specdb::NmrOneD 92247 Specdb::NmrOneD 92248 Specdb::NmrOneD 92249 Specdb::NmrOneD 92250 Specdb::NmrOneD 92251 Specdb::MsMs 102993 Specdb::MsMs 102994 Specdb::MsMs 102995 Specdb::MsMs 168912 Specdb::MsMs 168913 Specdb::MsMs 168914 Specdb::MsMs 439970 Specdb::MsMs 450263 Specdb::MsMs 450264 Specdb::MsMs 2237914 Specdb::MsMs 2239641 Specdb::MsMs 2244233 Specdb::MsMs 2244825 Specdb::MsMs 2245314 Specdb::MsMs 2245854 Specdb::MsMs 2246345 Specdb::MsMs 2246915 Specdb::MsMs 2247346 Specdb::MsMs 2247956 Specdb::MsMs 2248307 Specdb::MsMs 2249066 Specdb::MsMs 2249350 Specdb::MsMs 2250059 Specdb::MsMs 2250368 Specdb::MsMs 2252032 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Placenta Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 75744 FDB027468 83944 32636 Beta-D-Glucuronides