1.0 2010-04-08 22:12:08 UTC 2018-05-29 01:23:28 UTC FDB015929 Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester Constituent of Quillaja saponaria (soap-bark tree) Quillaic acid 3-[b-D-galactosyl-(1->2)-[a-L-rhamnosyl-(1->3)]-glucuronide] 28-[b-D-glucosyl-(1->3)-[b-D-xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester C73H114O38 1599.6635 1598.698809284 6-{[8a-({[5-(acetyloxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-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-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid 6-{[8a-({[5-(acetyloxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-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-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid 299184-57-9 CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(CO)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O InChI=1S/C73H114O38/c1-25-38(80)42(84)47(89)61(98-25)106-54-51(93)55(59(94)95)107-66(57(54)109-64-49(91)44(86)41(83)33(22-75)103-64)104-37-14-15-69(7)34(70(37,8)24-76)13-16-71(9)35(69)12-11-29-30-19-68(5,6)17-18-73(30,36(79)20-72(29,71)10)67(96)111-65-58(110-62-50(92)45(87)52(26(2)99-62)105-60-46(88)39(81)31(78)23-97-60)56(53(27(3)100-65)101-28(4)77)108-63-48(90)43(85)40(82)32(21-74)102-63/h11,24-27,30-58,60-66,74-75,78-93H,12-23H2,1-10H3,(H,94,95) BDQOUIBLWSGNMU-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 acid esters Carboxylic acids Cyclic alcohols and derivatives Fatty acyl glycosides Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Steroids and steroid derivatives Tricarboxylic acids and derivatives Triterpenoids 1-o-glucuronide Acetal Alcohol Aldehyde Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Fatty acyl Fatty acyl glycoside Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid O-glucuronide O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Steroid Tricarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 0.20 ALOGPS logs -2.56 ALOGPS solubility 4.36e+00 g/l ALOGPS logp -4 ChemAxon pka_strongest_acidic 3.32 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[8a-({[5-(acetyloxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-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-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 1599.6635 ChemAxon mono_mass 1598.698809284 ChemAxon smiles CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(CO)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O ChemAxon formula C73H114O38 ChemAxon inchi InChI=1S/C73H114O38/c1-25-38(80)42(84)47(89)61(98-25)106-54-51(93)55(59(94)95)107-66(57(54)109-64-49(91)44(86)41(83)33(22-75)103-64)104-37-14-15-69(7)34(70(37,8)24-76)13-16-71(9)35(69)12-11-29-30-19-68(5,6)17-18-73(30,36(79)20-72(29,71)10)67(96)111-65-58(110-62-50(92)45(87)52(26(2)99-62)105-60-46(88)39(81)31(78)23-97-60)56(53(27(3)100-65)101-28(4)77)108-63-48(90)43(85)40(82)32(21-74)102-63/h11,24-27,30-58,60-66,74-75,78-93H,12-23H2,1-10H3,(H,94,95) ChemAxon inchikey BDQOUIBLWSGNMU-UHFFFAOYSA-N ChemAxon polar_surface_area 591.1 ChemAxon refractivity 361.27 ChemAxon polarizability 162.37 ChemAxon rotatable_bond_count 21 ChemAxon acceptor_count 36 ChemAxon donor_count 19 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 296977 Specdb::MsMs 296978 Specdb::MsMs 296979 Specdb::MsMs 338371 Specdb::MsMs 338372 Specdb::MsMs 338373 Specdb::MsMs 2370569 Specdb::MsMs 2370570 Specdb::MsMs 2370571 Specdb::MsMs 2568505 Specdb::MsMs 2568506 Specdb::MsMs 2568507 Specdb::NmrOneD 137890 Specdb::NmrOneD 137891 Specdb::NmrOneD 137892 Specdb::NmrOneD 137893 Specdb::NmrOneD 137894 Specdb::NmrOneD 137895 Specdb::NmrOneD 137896 Specdb::NmrOneD 137897 Specdb::NmrOneD 137898 Specdb::NmrOneD 137899 Specdb::NmrOneD 137900 Specdb::NmrOneD 137901 Specdb::NmrOneD 137902 Specdb::NmrOneD 137903 Specdb::NmrOneD 137904 Specdb::NmrOneD 137905 Specdb::NmrOneD 137906 Specdb::NmrOneD 137907 Specdb::NmrOneD 137908 Specdb::NmrOneD 137909 HMDB36959 #<Reference:0x000055ce31e3c8f8>