1.0 2016-10-03 18:04:21 UTC 2020-05-11 20:24:58 UTC BMDB0010324 BMDB10324 Benzoyl glucuronide (Benzoic acid) Benzoyl glucuronide (benzoate) Benzoyl glucuronide (2S,3S,4S,5R,6S)-6-(Benzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylate C13H14O8 298.2455 298.068867424 (2S,3S,4S,5R,6S)-6-(benzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6S)-6-(benzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 19237-53-7 O[C@@H]1[C@@H](O)[C@H](OC(=O)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C13H14O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h1-5,7-10,13-16H,(H,17,18)/t7-,8-,9+,10-,13-/m0/s1 NLOPFVNXNMEEDI-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. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glucuronides Acetals Benzoic acid esters Benzoyl derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Hexoses Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols 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 Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Monocyclic benzene moiety Monosaccharide O-glucuronide Organic oxide Organoheterocyclic compound Oxacycle Oxane Polyol Pyran Secondary alcohol Aromatic heteromonocyclic compounds Solid logp -0.68 ALOGPS logs -0.99 ALOGPS logp -0.12 ChemAxon pka_strongest_acidic 3.12 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-6-(benzoyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 298.2455 ChemAxon mono_mass 298.068867424 ChemAxon smiles O[C@@H]1[C@@H](O)[C@H](OC(=O)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O ChemAxon formula C13H14O8 ChemAxon inchi InChI=1S/C13H14O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h1-5,7-10,13-16H,(H,17,18)/t7-,8-,9+,10-,13-/m0/s1 ChemAxon inchikey NLOPFVNXNMEEDI-UNLLLRGISA-N ChemAxon polar_surface_area 133.52 ChemAxon refractivity 65.61 ChemAxon polarizability 27.3 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 4 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 17132 Specdb::CMs 39448 Specdb::CMs 155786 Specdb::MsMs 91128 Specdb::MsMs 91129 Specdb::MsMs 91130 Specdb::MsMs 154455 Specdb::MsMs 154456 Specdb::MsMs 154457 Specdb::MsMs 2359553 Specdb::MsMs 2359554 Specdb::MsMs 2359555 Specdb::MsMs 2605972 Specdb::MsMs 2605973 Specdb::MsMs 2605974 Specdb::NmrOneD 92312 Specdb::NmrOneD 92313 Specdb::NmrOneD 92314 Specdb::NmrOneD 92315 Specdb::NmrOneD 92316 Specdb::NmrOneD 92317 Specdb::NmrOneD 92318 Specdb::NmrOneD 92319 Specdb::NmrOneD 92320 Specdb::NmrOneD 92321 Specdb::NmrOneD 92322 Specdb::NmrOneD 92323 Specdb::NmrOneD 92324 Specdb::NmrOneD 92325 Specdb::NmrOneD 92326 Specdb::NmrOneD 92327 Specdb::NmrOneD 92328 Specdb::NmrOneD 92329 Specdb::NmrOneD 92330 Specdb::NmrOneD 92331 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 FDB027476 115145 103031