1.0 2010-04-08 22:15:25 UTC 2025-11-19 02:35:03 UTC FDB021014 Quillaic acid 3-glucuronide Saponin from peel of Quillaja saponaria (soap-bark tree) Prosapogenin?? Quillaic acid 3-glucuronide Quillaic acid 3-O-b-D-glucuronopyranoside C36H54O11 662.8074 662.36661257 6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 24404-56-6 CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O InChI=1S/C36H54O11/c1-31(2)13-14-36(30(44)45)19(15-31)18-7-8-21-32(3)11-10-23(46-29-26(41)24(39)25(40)27(47-29)28(42)43)33(4,17-37)20(32)9-12-34(21,5)35(18,6)16-22(36)38/h7,17,19-27,29,38-41H,8-16H2,1-6H3,(H,42,43)(H,44,45) PIGTXFOGKFOFTO-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Triterpene saponins Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Aldehydes Beta hydroxy acids and derivatives Carboxylic acids Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Hexoses Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols Steroids and steroid derivatives Triterpenoids 1-o-glucuronide Acetal Alcohol Aldehyde Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Dicarboxylic acid or derivatives Glucuronic acid or derivatives Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Pyran Secondary alcohol Steroid Triterpene saponin Triterpenoid logp 3.35 ALOGPS logs -4.38 ALOGPS solubility 2.77e-02 g/l ALOGPS melting_point Mp 219-221° dec. logp 2.95 ChemAxon pka_strongest_acidic 3.42 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 662.8074 ChemAxon mono_mass 662.36661257 ChemAxon smiles CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O ChemAxon formula C36H54O11 ChemAxon inchi InChI=1S/C36H54O11/c1-31(2)13-14-36(30(44)45)19(15-31)18-7-8-21-32(3)11-10-23(46-29-26(41)24(39)25(40)27(47-29)28(42)43)33(4,17-37)20(32)9-12-34(21,5)35(18,6)16-22(36)38/h7,17,19-27,29,38-41H,8-16H2,1-6H3,(H,42,43)(H,44,45) ChemAxon inchikey PIGTXFOGKFOFTO-UHFFFAOYSA-N ChemAxon polar_surface_area 191.05 ChemAxon refractivity 168.21 ChemAxon polarizability 72.1 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 306862 Specdb::MsMs 306863 Specdb::MsMs 306864 Specdb::MsMs 350644 Specdb::MsMs 350645 Specdb::MsMs 350646 Specdb::MsMs 3057772 Specdb::MsMs 3057773 Specdb::MsMs 3057774 Specdb::MsMs 3112532 Specdb::MsMs 3112533 Specdb::MsMs 3112534 Specdb::CMs 675365 Specdb::CMs 675366 Specdb::CMs 675367 Specdb::CMs 675368 Specdb::CMs 675369 Specdb::CMs 675370 Specdb::CMs 675371 Specdb::CMs 675372 Specdb::CMs 675373 Specdb::CMs 675374 Specdb::CMs 675375 Specdb::CMs 675376 Specdb::CMs 675377 Specdb::CMs 675378 Specdb::CMs 675379 Specdb::CMs 675380 Specdb::CMs 675381 Specdb::CMs 675382 Specdb::CMs 675383 Specdb::CMs 675384 Specdb::CMs 675385 Specdb::CMs 675386 Specdb::CMs 675387 Specdb::CMs 675388 Specdb::CMs 675389 HMDB41131 #<Reference:0x000055ce30e21388>