1.0 2010-04-08 22:12:08 UTC 2018-05-29 01:23:26 UTC FDB015926 Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(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)-[xylosyl-(1->3)]-glucuronide] 28-[rhamnosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester C78H122O42 1731.7781 1730.741068028 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-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-trihydroxyoxan-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-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 299184-70-6 CC1OC(OC2C(OC(C)=O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)C2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O InChI=1S/C78H122O42/c1-26-40(86)45(91)50(96)66(106-26)117-60-56(109-29(4)82)28(3)108-70(62(60)119-69-54(100)58(115-67-51(97)46(92)43(89)34(21-79)110-67)55(27(2)107-69)113-64-48(94)41(87)32(83)23-104-64)120-72(103)78-18-17-73(5,6)19-31(78)30-11-12-37-74(7)15-14-39(75(8,25-81)36(74)13-16-76(37,9)77(30,10)20-38(78)85)112-71-61(118-68-52(98)47(93)44(90)35(22-80)111-68)57(53(99)59(116-71)63(101)102)114-65-49(95)42(88)33(84)24-105-65/h11,25-28,31-62,64-71,79-80,83-100H,12-24H2,1-10H3,(H,101,102) BEXSTTCLUPAPMB-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 0.16 ALOGPS logs -2.36 ALOGPS solubility 7.50e+00 g/l ALOGPS logp -5.1 ChemAxon pka_strongest_acidic 3.28 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-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 1731.7781 ChemAxon mono_mass 1730.741068028 ChemAxon smiles CC1OC(OC2C(OC(C)=O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)C2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O ChemAxon formula C78H122O42 ChemAxon inchi InChI=1S/C78H122O42/c1-26-40(86)45(91)50(96)66(106-26)117-60-56(109-29(4)82)28(3)108-70(62(60)119-69-54(100)58(115-67-51(97)46(92)43(89)34(21-79)110-67)55(27(2)107-69)113-64-48(94)41(87)32(83)23-104-64)120-72(103)78-18-17-73(5,6)19-31(78)30-11-12-37-74(7)15-14-39(75(8,25-81)36(74)13-16-76(37,9)77(30,10)20-38(78)85)112-71-61(118-68-52(98)47(93)44(90)35(22-80)111-68)57(53(99)59(116-71)63(101)102)114-65-49(95)42(88)33(84)24-105-65/h11,25-28,31-62,64-71,79-80,83-100H,12-24H2,1-10H3,(H,101,102) ChemAxon inchikey BEXSTTCLUPAPMB-UHFFFAOYSA-N ChemAxon polar_surface_area 650.02 ChemAxon refractivity 387.72 ChemAxon polarizability 174.76 ChemAxon rotatable_bond_count 23 ChemAxon acceptor_count 40 ChemAxon donor_count 21 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 304816 Specdb::MsMs 304817 Specdb::MsMs 304818 Specdb::MsMs 348109 Specdb::MsMs 348110 Specdb::MsMs 348111 Specdb::MsMs 2277707 Specdb::MsMs 2277708 Specdb::MsMs 2277709 Specdb::MsMs 3087166 Specdb::MsMs 3087167 Specdb::MsMs 3087168 Specdb::NmrOneD 137830 Specdb::NmrOneD 137831 Specdb::NmrOneD 137832 Specdb::NmrOneD 137833 Specdb::NmrOneD 137834 Specdb::NmrOneD 137835 Specdb::NmrOneD 137836 Specdb::NmrOneD 137837 Specdb::NmrOneD 137838 Specdb::NmrOneD 137839 Specdb::NmrOneD 137840 Specdb::NmrOneD 137841 Specdb::NmrOneD 137842 Specdb::NmrOneD 137843 Specdb::NmrOneD 137844 Specdb::NmrOneD 137845 Specdb::NmrOneD 137846 Specdb::NmrOneD 137847 Specdb::NmrOneD 137848 Specdb::NmrOneD 137849 HMDB36956 #<Reference:0x000055ce33418320>