1.0 2010-04-08 22:13:19 UTC 2019-11-26 03:15:14 UTC FDB017789 Licoricesaponin D3 Isolated from roots of Glycyrrhiza uralensis (Chinese licorice). Licoricesaponin D3 is found in herbs and spices. Licoricesaponin D3 C50H76O21 1013.1258 1012.487909494 6-[(2-{[9-(acetyloxy)-11-carboxy-4,4,6a,6b,8a,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}-6-carboxy-4,5-dihydroxyoxan-3-yl)oxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid 6-[(2-{[9-(acetyloxy)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-6-carboxy-4,5-dihydroxyoxan-3-yl)oxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid 118536-87-1 CC1OC(OC2C(O)C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(CC(OC(C)=O)C6(C)CCC54C)C(O)=O)C3(C)C)C(O)=O)OC(C2O)C(O)=O)C(O)C(O)C1O InChI=1S/C50H76O21/c1-20-28(52)29(53)32(56)41(65-20)68-35-33(57)37(40(61)62)69-42(34(35)58)71-38-31(55)30(54)36(39(59)60)70-43(38)67-26-13-14-48(7)24(45(26,3)4)12-15-50(9)25(48)11-10-22-23-18-46(5,44(63)64)19-27(66-21(2)51)47(23,6)16-17-49(22,50)8/h10,20,23-38,41-43,52-58H,11-19H2,1-9H3,(H,59,60)(H,61,62)(H,63,64) USBWWSIEUOUQTH-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 Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols Tetracarboxylic 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 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 Pyran Secondary alcohol Tetracarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 2.54 ALOGPS logs -4.08 ALOGPS solubility 8.38e-02 g/l ALOGPS logp 2.18 ChemAxon pka_strongest_acidic 2.99 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-[(2-{[9-(acetyloxy)-11-carboxy-4,4,6a,6b,8a,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}-6-carboxy-4,5-dihydroxyoxan-3-yl)oxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 1013.1258 ChemAxon mono_mass 1012.487909494 ChemAxon smiles CC1OC(OC2C(O)C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(CC(OC(C)=O)C6(C)CCC54C)C(O)=O)C3(C)C)C(O)=O)OC(C2O)C(O)=O)C(O)C(O)C1O ChemAxon formula C50H76O21 ChemAxon inchi InChI=1S/C50H76O21/c1-20-28(52)29(53)32(56)41(65-20)68-35-33(57)37(40(61)62)69-42(34(35)58)71-38-31(55)30(54)36(39(59)60)70-43(38)67-26-13-14-48(7)24(45(26,3)4)12-15-50(9)25(48)11-10-22-23-18-46(5,44(63)64)19-27(66-21(2)51)47(23,6)16-17-49(22,50)8/h10,20,23-38,41-43,52-58H,11-19H2,1-9H3,(H,59,60)(H,61,62)(H,63,64) ChemAxon inchikey USBWWSIEUOUQTH-UHFFFAOYSA-N ChemAxon polar_surface_area 335.19 ChemAxon refractivity 239.72 ChemAxon polarizability 106.7 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 20 ChemAxon donor_count 10 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 66963 Specdb::MsMs 66964 Specdb::MsMs 66965 Specdb::MsMs 124674 Specdb::MsMs 124675 Specdb::MsMs 124676 Specdb::MsMs 2458762 Specdb::MsMs 2458763 Specdb::MsMs 2458764 Specdb::MsMs 2476523 Specdb::MsMs 2476524 Specdb::MsMs 2476525 HMDB38431 #<Reference:0x000055ce31d2fd70> Herbs and Spices Unknown generic