1.0 2010-04-08 22:09:39 UTC 2025-11-18 23:27:37 UTC FDB011441 Saponarioside B Constituent of Saponaria officinalis. Saponarioside B C77H120O41 1701.7521 1700.730503342 6-[(8a-{[(5-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]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-{[(5-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]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 214552-00-8 CC1OC(OC2C(O)C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(C)OC2OC(=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(O)C(O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O InChI=1S/C77H120O41/c1-26-54(108-29(4)80)44(89)49(94)66(105-26)112-56-28(3)107-69(60(51(56)96)116-67-50(95)45(90)55(27(2)106-67)111-65-53(98)57(34(83)24-104-65)113-63-46(91)40(85)32(81)22-102-63)118-71(101)77-18-17-72(5,6)19-31(77)30-11-12-37-73(7)15-14-39(74(8,25-79)36(73)13-16-75(37,9)76(30,10)20-38(77)84)110-70-61(117-68-48(93)43(88)42(87)35(21-78)109-68)58(52(97)59(115-70)62(99)100)114-64-47(92)41(86)33(82)23-103-64/h11,25-28,31-61,63-70,78,81-98H,12-24H2,1-10H3,(H,99,100) DLMZYWJEFCXXFP-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 0.19 ALOGPS logs -2.55 ALOGPS solubility 4.80e+00 g/l ALOGPS melting_point Mp 236-238° dec. logp -4.5 ChemAxon pka_strongest_acidic 3.28 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 6-[(8a-{[(5-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]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 1701.7521 ChemAxon mono_mass 1700.730503342 ChemAxon smiles CC1OC(OC2C(O)C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(C)OC2OC(=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(O)C(O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O ChemAxon formula C77H120O41 ChemAxon inchi InChI=1S/C77H120O41/c1-26-54(108-29(4)80)44(89)49(94)66(105-26)112-56-28(3)107-69(60(51(56)96)116-67-50(95)45(90)55(27(2)106-67)111-65-53(98)57(34(83)24-104-65)113-63-46(91)40(85)32(81)22-102-63)118-71(101)77-18-17-72(5,6)19-31(77)30-11-12-37-73(7)15-14-39(74(8,25-79)36(73)13-16-75(37,9)76(30,10)20-38(77)84)110-70-61(117-68-48(93)43(88)42(87)35(21-78)109-68)58(52(97)59(115-70)62(99)100)114-64-47(92)41(86)33(82)23-103-64/h11,25-28,31-61,63-70,78,81-98H,12-24H2,1-10H3,(H,99,100) ChemAxon inchikey DLMZYWJEFCXXFP-UHFFFAOYSA-N ChemAxon polar_surface_area 629.79 ChemAxon refractivity 381.76 ChemAxon polarizability 170.17 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 39 ChemAxon donor_count 20 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 315739 Specdb::MsMs 315740 Specdb::MsMs 315741 Specdb::MsMs 361816 Specdb::MsMs 361817 Specdb::MsMs 361818 Specdb::MsMs 2296664 Specdb::MsMs 2296665 Specdb::MsMs 2296666 Specdb::MsMs 2642037 Specdb::MsMs 2642038 Specdb::MsMs 2642039 Specdb::NmrOneD 119758 Specdb::NmrOneD 119759 Specdb::NmrOneD 119760 Specdb::NmrOneD 119761 Specdb::NmrOneD 119762 Specdb::NmrOneD 119763 Specdb::NmrOneD 119764 Specdb::NmrOneD 119765 Specdb::NmrOneD 119766 Specdb::NmrOneD 119767 Specdb::NmrOneD 119768 Specdb::NmrOneD 119769 Specdb::NmrOneD 119770 Specdb::NmrOneD 119771 Specdb::NmrOneD 119772 Specdb::NmrOneD 119773 Specdb::NmrOneD 119774 Specdb::NmrOneD 119775 Specdb::NmrOneD 119776 Specdb::NmrOneD 119777 HMDB33407 #<Reference:0x000055ce32cc11d0>