1.0 2010-04-08 22:09:45 UTC 2018-05-28 22:52:12 UTC FDB011648 QS 18 Constituent of the bark of Quillaja saponaria (soap-bark tree). Benzyl 3-(3,4-bis(benzyloxy)phenyl)acrylate QS 18 C98H158O51 2152.2725 2150.977000778 6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-4-hydroxy-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-4-hydroxy-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 175295-49-5 CCC(C)C(CC(O)CC(=O)OC(CC(O)CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O)C(C)CC)OC1OC(CO)C(O)C1O InChI=1S/C98H158O51/c1-13-37(3)47(135-56(109)25-42(105)24-48(38(4)14-2)136-84-65(118)61(114)51(31-101)137-84)23-41(104)26-57(110)141-72-39(5)134-88(78(68(72)121)147-87-71(124)76(145-85-66(119)62(115)59(112)49(29-99)138-85)73(40(6)133-87)142-83-70(123)74(46(107)33-131-83)143-90-80(125)97(129,35-103)36-132-90)149-91(128)98-22-21-92(7,8)27-44(98)43-15-16-53-93(9)19-18-55(94(10,34-102)52(93)17-20-95(53,11)96(43,12)28-54(98)108)140-89-79(148-86-67(120)63(116)60(113)50(30-100)139-86)75(69(122)77(146-89)81(126)127)144-82-64(117)58(111)45(106)32-130-82/h15,34,37-42,44-55,58-80,82-90,99-101,103-108,111-125,129H,13-14,16-33,35-36H2,1-12H3,(H,126,127) QSLOMCJHFMYZKQ-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 Alkyl glycosides Beta hydroxy acids and derivatives Carboxylic acid esters Carboxylic acids Cyclic alcohols and derivatives Fatty acid esters Fatty alcohols Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Steroids and steroid derivatives Tertiary alcohols Tetracarboxylic acids and derivatives Tetrahydrofurans Triterpenoids 1-o-glucuronide Acetal Alcohol Aldehyde Aliphatic heteropolycyclic compound Alkyl glycoside Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Fatty acid ester Fatty acyl Fatty acyl glycoside Fatty alcohol 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 Tertiary alcohol Tetracarboxylic acid or derivatives Tetrahydrofuran Triterpene saponin Triterpenoid logp 0.69 ALOGPS logs -2.67 ALOGPS solubility 4.58e+00 g/l ALOGPS logp -5.2 ChemAxon pka_strongest_acidic 3.28 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-4-hydroxy-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-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 2152.2725 ChemAxon mono_mass 2150.977000778 ChemAxon smiles CCC(C)C(CC(O)CC(=O)OC(CC(O)CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O)C(C)CC)OC1OC(CO)C(O)C1O ChemAxon formula C98H158O51 ChemAxon inchi InChI=1S/C98H158O51/c1-13-37(3)47(135-56(109)25-42(105)24-48(38(4)14-2)136-84-65(118)61(114)51(31-101)137-84)23-41(104)26-57(110)141-72-39(5)134-88(78(68(72)121)147-87-71(124)76(145-85-66(119)62(115)59(112)49(29-99)138-85)73(40(6)133-87)142-83-70(123)74(46(107)33-131-83)143-90-80(125)97(129,35-103)36-132-90)149-91(128)98-22-21-92(7,8)27-44(98)43-15-16-53-93(9)19-18-55(94(10,34-102)52(93)17-20-95(53,11)96(43,12)28-54(98)108)140-89-79(148-86-67(120)63(116)60(113)50(30-100)139-86)75(69(122)77(146-89)81(126)127)144-82-64(117)58(111)45(106)32-130-82/h15,34,37-42,44-55,58-80,82-90,99-101,103-108,111-125,129H,13-14,16-33,35-36H2,1-12H3,(H,126,127) ChemAxon inchikey QSLOMCJHFMYZKQ-UHFFFAOYSA-N ChemAxon polar_surface_area 795.93 ChemAxon refractivity 489.61 ChemAxon polarizability 219.62 ChemAxon rotatable_bond_count 41 ChemAxon acceptor_count 48 ChemAxon donor_count 26 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 293275 Specdb::MsMs 293276 Specdb::MsMs 293277 Specdb::MsMs 333715 Specdb::MsMs 333716 Specdb::MsMs 333717 Specdb::MsMs 2712818 Specdb::MsMs 2712819 Specdb::MsMs 2712820 Specdb::MsMs 2965623 Specdb::MsMs 2965624 Specdb::MsMs 2965625 Specdb::NmrOneD 120838 Specdb::NmrOneD 120839 Specdb::NmrOneD 120840 Specdb::NmrOneD 120841 Specdb::NmrOneD 120842 Specdb::NmrOneD 120843 Specdb::NmrOneD 120844 Specdb::NmrOneD 120845 Specdb::NmrOneD 120846 Specdb::NmrOneD 120847 Specdb::NmrOneD 120848 Specdb::NmrOneD 120849 Specdb::NmrOneD 120850 Specdb::NmrOneD 120851 Specdb::NmrOneD 120852 Specdb::NmrOneD 120853 Specdb::NmrOneD 120854 Specdb::NmrOneD 120855 Specdb::NmrOneD 120856 Specdb::NmrOneD 120857 HMDB33575 #<Reference:0x000055ce300bc468>