1.0 2010-04-08 22:12:08 UTC 2018-05-29 01:23:24 UTC FDB015921 Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester Constituent of Quillaja saponaria (soap-bark tree) Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester C79H124O43 1761.8041 1760.751632714 6-{[8a-({[5-(acetyloxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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 299184-60-4 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(OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O InChI=1S/C79H124O43/c1-26-40(87)45(92)50(97)66(107-26)116-58-54(101)60(64(103)104)118-72(62(58)120-69-53(100)48(95)44(91)35(23-82)113-69)114-39-14-15-75(7)36(76(39,8)25-83)13-16-77(9)37(75)12-11-30-31-19-74(5,6)17-18-79(31,38(86)20-78(30,77)10)73(105)122-71-63(61(57(28(3)109-71)110-29(4)84)119-68-52(99)47(94)43(90)34(22-81)112-68)121-70-55(102)59(117-67-51(98)46(93)42(89)33(21-80)111-67)56(27(2)108-70)115-65-49(96)41(88)32(85)24-106-65/h11,25-28,31-63,65-72,80-82,85-102H,12-24H2,1-10H3,(H,103,104) JOBJJOSSDRZNJO-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 0.08 ALOGPS logs -2.24 ALOGPS solubility 1.01e+01 g/l ALOGPS logp -5.7 ChemAxon pka_strongest_acidic 3.32 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 6-{[8a-({[5-(acetyloxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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 1761.8041 ChemAxon mono_mass 1760.751632714 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(OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O ChemAxon formula C79H124O43 ChemAxon inchi InChI=1S/C79H124O43/c1-26-40(87)45(92)50(97)66(107-26)116-58-54(101)60(64(103)104)118-72(62(58)120-69-53(100)48(95)44(91)35(23-82)113-69)114-39-14-15-75(7)36(76(39,8)25-83)13-16-77(9)37(75)12-11-30-31-19-74(5,6)17-18-79(31,38(86)20-78(30,77)10)73(105)122-71-63(61(57(28(3)109-71)110-29(4)84)119-68-52(99)47(94)43(90)34(22-81)112-68)121-70-55(102)59(117-67-51(98)46(93)42(89)33(21-80)111-67)56(27(2)108-70)115-65-49(96)41(88)32(85)24-106-65/h11,25-28,31-63,65-72,80-82,85-102H,12-24H2,1-10H3,(H,103,104) ChemAxon inchikey JOBJJOSSDRZNJO-UHFFFAOYSA-N ChemAxon polar_surface_area 670.25 ChemAxon refractivity 393.68 ChemAxon polarizability 176.46 ChemAxon rotatable_bond_count 24 ChemAxon acceptor_count 41 ChemAxon donor_count 22 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 894553 Specdb::MsMs 894554 Specdb::MsMs 894555 Specdb::MsMs 937876 Specdb::MsMs 937877 Specdb::MsMs 937878 Specdb::MsMs 2271087 Specdb::MsMs 2271088 Specdb::MsMs 2271089 Specdb::MsMs 3067094 Specdb::MsMs 3067095 Specdb::MsMs 3067096 Specdb::NmrOneD 137730 Specdb::NmrOneD 137731 Specdb::NmrOneD 137732 Specdb::NmrOneD 137733 Specdb::NmrOneD 137734 Specdb::NmrOneD 137735 Specdb::NmrOneD 137736 Specdb::NmrOneD 137737 Specdb::NmrOneD 137738 Specdb::NmrOneD 137739 Specdb::NmrOneD 137740 Specdb::NmrOneD 137741 Specdb::NmrOneD 137742 Specdb::NmrOneD 137743 Specdb::NmrOneD 137744 Specdb::NmrOneD 137745 Specdb::NmrOneD 137746 Specdb::NmrOneD 137747 Specdb::NmrOneD 137748 Specdb::NmrOneD 137749 HMDB36951 #<Reference:0x000055ce320415e0>