1.0 2010-04-08 22:13:49 UTC 2018-05-29 01:37:52 UTC FDB018621 Saponin S13 Constituent of Quillaja saponaria (soap-bark tree) Saponin S13 C75H116O34 1561.7031 1560.73480086 6-[(8a-{[(3-{[3-(acetyloxy)-5-hydroxy-6-methyl-4-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4-[(acetyloxy)methyl]-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 6-[(8a-{[(3-{[3-(acetyloxy)-5-hydroxy-6-methyl-4-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4-[(acetyloxy)methyl]-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 325966-86-7 CCC(C)C(=O)OC1C(C)OC(OC(=O)C23CCC(C)(CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(COC(C)=O)C5CCC4(C)C2(C)CC3)C(=O)OC)C(OC2OC(C)C(O)C(OC(=O)C(C)CC)C2OC(C)=O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C75H116O34/c1-15-31(3)61(91)103-53-34(6)98-67(59(57(53)107-64-52(88)48(84)46(82)40(29-77)101-64)108-66-58(99-36(8)79)54(44(80)33(5)97-66)104-62(92)32(4)16-2)109-69(94)75-25-23-70(9,68(93)95-14)27-38(75)37-17-18-42-71(10)21-20-43(72(11,30-96-35(7)78)41(71)19-22-74(42,13)73(37,12)24-26-75)102-65-56(50(86)49(85)55(105-65)60(89)90)106-63-51(87)47(83)45(81)39(28-76)100-63/h17,31-34,38-59,63-67,76-77,80-88H,15-16,18-30H2,1-14H3,(H,89,90) CRFMJTZRXVWVJF-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 acids Disaccharides Fatty acid esters Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Methyl esters O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Steroids and steroid derivatives Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Disaccharide Fatty acid ester Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Methyl ester O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Steroid Triterpene saponin Triterpenoid logp 2.22 ALOGPS logs -3.64 ALOGPS solubility 3.59e-01 g/l ALOGPS logp 2.86 ChemAxon pka_strongest_acidic 3.34 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-[(8a-{[(3-{[3-(acetyloxy)-5-hydroxy-6-methyl-4-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4-[(acetyloxy)methyl]-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 1561.7031 ChemAxon mono_mass 1560.73480086 ChemAxon smiles CCC(C)C(=O)OC1C(C)OC(OC(=O)C23CCC(C)(CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(COC(C)=O)C5CCC4(C)C2(C)CC3)C(=O)OC)C(OC2OC(C)C(O)C(OC(=O)C(C)CC)C2OC(C)=O)C1OC1OC(CO)C(O)C(O)C1O ChemAxon formula C75H116O34 ChemAxon inchi InChI=1S/C75H116O34/c1-15-31(3)61(91)103-53-34(6)98-67(59(57(53)107-64-52(88)48(84)46(82)40(29-77)101-64)108-66-58(99-36(8)79)54(44(80)33(5)97-66)104-62(92)32(4)16-2)109-69(94)75-25-23-70(9,68(93)95-14)27-38(75)37-17-18-42-71(10)21-20-43(72(11,30-96-35(7)78)41(71)19-22-74(42,13)73(37,12)24-26-75)102-65-56(50(86)49(85)55(105-65)60(89)90)106-63-51(87)47(83)45(81)39(28-76)100-63/h17,31-34,38-59,63-67,76-77,80-88H,15-16,18-30H2,1-14H3,(H,89,90) ChemAxon inchikey CRFMJTZRXVWVJF-UHFFFAOYSA-N ChemAxon polar_surface_area 500.7 ChemAxon refractivity 364.96 ChemAxon polarizability 161.83 ChemAxon rotatable_bond_count 29 ChemAxon acceptor_count 28 ChemAxon donor_count 12 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 114837 Specdb::MsMs 114838 Specdb::MsMs 114839 Specdb::MsMs 317890 Specdb::MsMs 317891 Specdb::MsMs 317892 Specdb::MsMs 2349167 Specdb::MsMs 2349168 Specdb::MsMs 2349169 Specdb::MsMs 2586922 Specdb::MsMs 2586923 Specdb::MsMs 2586924 HMDB39112 #<Reference:0x000055ce336045d0>