1.0 2010-04-08 22:12:08 UTC 2018-05-29 01:23:23 UTC FDB015919 Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[6-acetyl-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-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester C75H116O39 1641.7001 1640.70937397 6-{[8a-({[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-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)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-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 299184-61-5 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(COC(C)=O)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/C75H116O39/c1-26-40(82)44(86)49(91)63(101-26)109-56-53(95)57(61(96)97)110-68(59(56)112-65-50(92)45(87)42(84)34(22-76)105-65)107-39-15-16-71(8)36(72(39,9)25-77)14-17-73(10)37(71)13-12-31-32-20-70(6,7)18-19-75(32,38(81)21-74(31,73)11)69(98)114-67-60(113-64-52(94)47(89)54(27(2)102-64)108-62-48(90)41(83)33(80)23-100-62)58(55(28(3)103-67)104-30(5)79)111-66-51(93)46(88)43(85)35(106-66)24-99-29(4)78/h12,25-28,32-60,62-68,76,80-95H,13-24H2,1-11H3,(H,96,97) YZXHDUJUOVKVIS-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 Tetracarboxylic 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 Tetracarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 0.47 ALOGPS logs -2.76 ALOGPS solubility 2.86e+00 g/l ALOGPS logp -3.5 ChemAxon pka_strongest_acidic 3.32 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[8a-({[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-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 1641.7001 ChemAxon mono_mass 1640.70937397 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(COC(C)=O)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 C75H116O39 ChemAxon inchi InChI=1S/C75H116O39/c1-26-40(82)44(86)49(91)63(101-26)109-56-53(95)57(61(96)97)110-68(59(56)112-65-50(92)45(87)42(84)34(22-76)105-65)107-39-15-16-71(8)36(72(39,9)25-77)14-17-73(10)37(71)13-12-31-32-20-70(6,7)18-19-75(32,38(81)21-74(31,73)11)69(98)114-67-60(113-64-52(94)47(89)54(27(2)102-64)108-62-48(90)41(83)33(80)23-100-62)58(55(28(3)103-67)104-30(5)79)111-66-51(93)46(88)43(85)35(106-66)24-99-29(4)78/h12,25-28,32-60,62-68,76,80-95H,13-24H2,1-11H3,(H,96,97) ChemAxon inchikey YZXHDUJUOVKVIS-UHFFFAOYSA-N ChemAxon polar_surface_area 597.17 ChemAxon refractivity 370.42 ChemAxon polarizability 167.3 ChemAxon rotatable_bond_count 23 ChemAxon acceptor_count 36 ChemAxon donor_count 18 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 291049 Specdb::MsMs 291050 Specdb::MsMs 291051 Specdb::MsMs 330856 Specdb::MsMs 330857 Specdb::MsMs 330858 Specdb::MsMs 2723385 Specdb::MsMs 2723386 Specdb::MsMs 2723387 Specdb::MsMs 2956044 Specdb::MsMs 2956045 Specdb::MsMs 2956046 Specdb::NmrOneD 137690 Specdb::NmrOneD 137691 Specdb::NmrOneD 137692 Specdb::NmrOneD 137693 Specdb::NmrOneD 137694 Specdb::NmrOneD 137695 Specdb::NmrOneD 137696 Specdb::NmrOneD 137697 Specdb::NmrOneD 137698 Specdb::NmrOneD 137699 Specdb::NmrOneD 137700 Specdb::NmrOneD 137701 Specdb::NmrOneD 137702 Specdb::NmrOneD 137703 Specdb::NmrOneD 137704 Specdb::NmrOneD 137705 Specdb::NmrOneD 137706 Specdb::NmrOneD 137707 Specdb::NmrOneD 137708 Specdb::NmrOneD 137709 HMDB36949 #<Reference:0x000055ce32f4e880>