1.0 2010-04-08 22:11:40 UTC 2018-05-29 01:17:03 UTC FDB015139 Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4acetyl-fucosyl] ester Constituent of Quillaja saponaria (soap-bark tree) Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4acetyl-fucosyl] ester C73H114O37 1583.6641 1582.703894662 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-methyloxan-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-methyloxan-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 287386-82-7 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(C)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/C73H114O37/c1-25-38(79)42(83)47(88)61(97-25)105-54-51(92)55(59(93)94)106-66(57(54)108-64-49(90)44(85)41(82)33(22-74)102-64)103-37-15-16-69(8)34(70(37,9)24-75)14-17-71(10)35(69)13-12-30-31-20-68(6,7)18-19-73(31,36(78)21-72(30,71)11)67(95)110-65-58(56(53(28(4)100-65)101-29(5)76)107-62-48(89)43(84)39(80)26(2)98-62)109-63-50(91)45(86)52(27(3)99-63)104-60-46(87)40(81)32(77)23-96-60/h12,24-28,31-58,60-66,74,77-92H,13-23H2,1-11H3,(H,93,94) AOFARUOREYHOHG-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 0.43 ALOGPS logs -2.74 ALOGPS solubility 2.86e+00 g/l ALOGPS logp -2.9 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-methyloxan-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 1583.6641 ChemAxon mono_mass 1582.703894662 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(C)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 C73H114O37 ChemAxon inchi InChI=1S/C73H114O37/c1-25-38(79)42(83)47(88)61(97-25)105-54-51(92)55(59(93)94)106-66(57(54)108-64-49(90)44(85)41(82)33(22-74)102-64)103-37-15-16-69(8)34(70(37,9)24-75)14-17-71(10)35(69)13-12-30-31-20-68(6,7)18-19-73(31,36(78)21-72(30,71)11)67(95)110-65-58(56(53(28(4)100-65)101-29(5)76)107-62-48(89)43(84)39(80)26(2)98-62)109-63-50(91)45(86)52(27(3)99-63)104-60-46(87)40(81)32(77)23-96-60/h12,24-28,31-58,60-66,74,77-92H,13-23H2,1-11H3,(H,93,94) ChemAxon inchikey AOFARUOREYHOHG-UHFFFAOYSA-N ChemAxon polar_surface_area 570.87 ChemAxon refractivity 359.72 ChemAxon polarizability 159.77 ChemAxon rotatable_bond_count 20 ChemAxon acceptor_count 35 ChemAxon donor_count 18 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 85146 Specdb::MsMs 85147 Specdb::MsMs 85148 Specdb::MsMs 344791 Specdb::MsMs 344792 Specdb::MsMs 344793 Specdb::MsMs 2739673 Specdb::MsMs 2739674 Specdb::MsMs 2739675 Specdb::MsMs 2938581 Specdb::MsMs 2938582 Specdb::MsMs 2938583 Specdb::NmrOneD 134998 Specdb::NmrOneD 134999 Specdb::NmrOneD 135000 Specdb::NmrOneD 135001 Specdb::NmrOneD 135002 Specdb::NmrOneD 135003 Specdb::NmrOneD 135004 Specdb::NmrOneD 135005 Specdb::NmrOneD 135006 Specdb::NmrOneD 135007 Specdb::NmrOneD 135008 Specdb::NmrOneD 135009 Specdb::NmrOneD 135010 Specdb::NmrOneD 135011 Specdb::NmrOneD 135012 Specdb::NmrOneD 135013 Specdb::NmrOneD 135014 Specdb::NmrOneD 135015 Specdb::NmrOneD 135016 Specdb::NmrOneD 135017 HMDB36274 #<Reference:0x000055ce324a9fb0>