1.0 2016-10-03 18:04:49 UTC 2020-05-11 20:25:16 UTC BMDB0010347 BMDB10347 Octanoylglucuronide (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(octanoyloxy)tetrahydro-2H-pyran-2-carboxylic acid Octanoylglucuronoside (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(octanoyloxy)tetrahydro-2H-pyran-2-carboxylate Octanoyl-beta-D-glucuronide Octanoyl-beta-D-glucuronoside Octanoyl-beta-delta-glucuronide Octanoyl-beta-delta-glucuronoside Octanoylglucuronide Octanoyl-b-D-glucuronide Octanoyl-β-D-glucuronide C14H24O8 320.3356 320.147117744 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(octanoyloxy)oxane-2-carboxylic acid octanoylglucuronide 99910-55-1 CCCCCCCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O InChI=1S/C14H24O8/c1-2-3-4-5-6-7-8(15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h9-12,14,16-18H,2-7H2,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 ASFORWUCPCKFPY-BYNIDDHOSA-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 Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols 1-o-glucuronide Acetal Alcohol Aliphatic heteromonocyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxy acid Monosaccharide O-glucuronide Organic oxide Organoheterocyclic compound Oxacycle Oxane Polyol Pyran Secondary alcohol Aliphatic heteromonocyclic compounds beta-D-glucosiduronic acid octanoate ester Solid logp 0.48 ALOGPS logs -1.28 ALOGPS logp 0.75 ChemAxon pka_strongest_acidic 3.33 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(octanoyloxy)oxane-2-carboxylic acid ChemAxon average_mass 320.3356 ChemAxon mono_mass 320.147117744 ChemAxon smiles CCCCCCCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O ChemAxon formula C14H24O8 ChemAxon inchi InChI=1S/C14H24O8/c1-2-3-4-5-6-7-8(15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h9-12,14,16-18H,2-7H2,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 ChemAxon inchikey ASFORWUCPCKFPY-BYNIDDHOSA-N ChemAxon polar_surface_area 133.52 ChemAxon refractivity 72.57 ChemAxon polarizability 32.75 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 21897 Specdb::CMs 39468 Specdb::CMs 161796 Specdb::MsMs 71007 Specdb::MsMs 71008 Specdb::MsMs 71009 Specdb::MsMs 129585 Specdb::MsMs 129586 Specdb::MsMs 129587 Specdb::MsMs 2831899 Specdb::MsMs 2831900 Specdb::MsMs 2831901 Specdb::MsMs 2849737 Specdb::MsMs 2849738 Specdb::MsMs 2849739 Specdb::NmrOneD 92412 Specdb::NmrOneD 92413 Specdb::NmrOneD 92414 Specdb::NmrOneD 92415 Specdb::NmrOneD 92416 Specdb::NmrOneD 92417 Specdb::NmrOneD 92418 Specdb::NmrOneD 92419 Specdb::NmrOneD 92420 Specdb::NmrOneD 92421 Specdb::NmrOneD 92422 Specdb::NmrOneD 92423 Specdb::NmrOneD 92424 Specdb::NmrOneD 92425 Specdb::NmrOneD 92426 Specdb::NmrOneD 92427 Specdb::NmrOneD 92428 Specdb::NmrOneD 92429 Specdb::NmrOneD 92430 Specdb::NmrOneD 92431 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 FDB027499 113087 127448 71003