1.0 2010-04-08 22:12:07 UTC 2018-05-29 01:23:18 UTC FDB015911 (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester Constituent of Quillaja saponaria (soap-bark tree) (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester C78H124O42 1733.794 1732.756718092 6-{[8a-({[5-(acetyloxy)-3-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(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)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(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)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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 325489-44-9 CC1OC(OC2C(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)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O InChI=1S/C78H124O42/c1-26-40(86)56(114-66-51(97)46(92)43(89)33(21-79)109-66)60(117-65-50(96)42(88)32(84)25-105-65)69(106-26)119-62-59(116-67-52(98)47(93)44(90)34(22-80)110-67)55(108-28(3)82)27(2)107-70(62)120-72(103)78-18-17-73(4,5)19-30(78)29-11-12-37-75(8)15-14-39(74(6,7)36(75)13-16-76(37,9)77(29,10)20-38(78)85)112-71-61(118-68-53(99)48(94)45(91)35(23-81)111-68)57(54(100)58(115-71)63(101)102)113-64-49(95)41(87)31(83)24-104-64/h11,26-27,30-62,64-71,79-81,83-100H,12-25H2,1-10H3,(H,101,102) VJZCSBCQSQEMOM-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 Beta hydroxy acids and derivatives Carbonyl compounds 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 Tricarboxylic acids and derivatives Triterpenoids 1-o-glucuronide Acetal Alcohol 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 Tricarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 0.19 ALOGPS logs -2.22 ALOGPS solubility 1.03e+01 g/l ALOGPS logp -5.2 ChemAxon pka_strongest_acidic 3.36 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[8a-({[5-(acetyloxy)-3-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(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)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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 1733.794 ChemAxon mono_mass 1732.756718092 ChemAxon smiles CC1OC(OC2C(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)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O ChemAxon formula C78H124O42 ChemAxon inchi InChI=1S/C78H124O42/c1-26-40(86)56(114-66-51(97)46(92)43(89)33(21-79)109-66)60(117-65-50(96)42(88)32(84)25-105-65)69(106-26)119-62-59(116-67-52(98)47(93)44(90)34(22-80)110-67)55(108-28(3)82)27(2)107-70(62)120-72(103)78-18-17-73(4,5)19-30(78)29-11-12-37-75(8)15-14-39(74(6,7)36(75)13-16-76(37,9)77(29,10)20-38(78)85)112-71-61(118-68-53(99)48(94)45(91)35(23-81)111-68)57(54(100)58(115-71)63(101)102)113-64-49(95)41(87)31(83)24-104-64/h11,26-27,30-62,64-71,79-81,83-100H,12-25H2,1-10H3,(H,101,102) ChemAxon inchikey VJZCSBCQSQEMOM-UHFFFAOYSA-N ChemAxon polar_surface_area 653.18 ChemAxon refractivity 388.47 ChemAxon polarizability 174.09 ChemAxon rotatable_bond_count 23 ChemAxon acceptor_count 40 ChemAxon donor_count 22 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 137610 Specdb::NmrOneD 137611 Specdb::NmrOneD 137612 Specdb::NmrOneD 137613 Specdb::NmrOneD 137614 Specdb::NmrOneD 137615 Specdb::NmrOneD 137616 Specdb::NmrOneD 137617 Specdb::NmrOneD 137618 Specdb::NmrOneD 137619 Specdb::NmrOneD 137620 Specdb::NmrOneD 137621 Specdb::NmrOneD 137622 Specdb::NmrOneD 137623 Specdb::NmrOneD 137624 Specdb::NmrOneD 137625 Specdb::NmrOneD 137626 Specdb::NmrOneD 137627 Specdb::NmrOneD 137628 Specdb::NmrOneD 137629 Specdb::MsMs 297517 Specdb::MsMs 297518 Specdb::MsMs 297519 Specdb::MsMs 339076 Specdb::MsMs 339077 Specdb::MsMs 339078 Specdb::MsMs 2419068 Specdb::MsMs 2419069 Specdb::MsMs 2419070 Specdb::MsMs 2542862 Specdb::MsMs 2542863 Specdb::MsMs 2542864 HMDB36942 #<Reference:0x000055ce3261afe8>