1.0 2016-10-03 18:04:30 UTC 2020-05-11 20:25:03 UTC BMDB0010331 BMDB10331 Palmitoyl glucuronide 1-O-Palmityl-D-glucuronic acid 1-O-Palmityl-delta-glucuronic acid 1-O-Palmitylglucuronic acid Hexadecylbeta-D-glucopyranosiduronic acid Hexadecylbeta-delta-glucopyranosiduronic acid Pglcua (2S,3S,4S,5R,6R)-6-(Hexadecyloxy)-3,4,5-trihydroxyoxane-2-carboxylate Palmitoyl glucuronide C22H42O7 418.5647 418.293053698 (2S,3S,4S,5R,6R)-6-(hexadecyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-6-(hexadecyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid CCCCCCCCCCCCCCCCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O InChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-22-19(25)17(23)18(24)20(29-22)21(26)27/h17-20,22-25H,2-16H2,1H3,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1 QFUQXEVPTHAOHS-SXFAUFNYSA-N belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides Acetals Alkyl glycosides Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols 1-o-glucuronide Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Fatty acyl glycoside of mono- or disaccharide Glucuronic acid or derivatives Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Pyran Secondary alcohol Aliphatic heteromonocyclic compounds Solid logp 4.89 ALOGPS logs -4.12 ALOGPS logp 4.69 ChemAxon pka_strongest_acidic 3.53 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6R)-6-(hexadecyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 418.5647 ChemAxon mono_mass 418.293053698 ChemAxon smiles CCCCCCCCCCCCCCCCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O ChemAxon formula C22H42O7 ChemAxon inchi InChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-22-19(25)17(23)18(24)20(29-22)21(26)27/h17-20,22-25H,2-16H2,1H3,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1 ChemAxon inchikey QFUQXEVPTHAOHS-SXFAUFNYSA-N ChemAxon polar_surface_area 116.45 ChemAxon refractivity 109.63 ChemAxon polarizability 50.36 ChemAxon rotatable_bond_count 17 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 22748 Specdb::CMs 39454 Specdb::CMs 174603 Specdb::MsMs 316516 Specdb::MsMs 316517 Specdb::MsMs 316518 Specdb::MsMs 362803 Specdb::MsMs 362804 Specdb::MsMs 362805 Specdb::MsMs 2698758 Specdb::MsMs 2698759 Specdb::MsMs 2698760 Specdb::MsMs 2983613 Specdb::MsMs 2983614 Specdb::MsMs 2983615 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 FDB027483 141627 161223 C03033