1.0 2010-04-08 22:14:08 UTC 2019-11-26 03:17:06 UTC FDB019096 Licoricesaponin F3 Constituent of Glycyrrhiza uralensis (Chinese licorice). Licoricesaponin F3 is found in herbs and spices. Licoricesaponin F3 C48H72O19 953.0739 952.466780122 (2S,3S,4S,5R,6R)-5-{[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(1R,2R,5S,6R,11S,14R,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-17-en-11-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-5-{[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(1R,2R,5S,6R,11S,14R,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-17-en-11-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5C[C@]6(C)C[C@@H](OC6=O)[C@]5(C)CC[C@@]43C)C2(C)C)C(O)=O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C48H72O19/c1-19-26(49)27(50)32(55)39(61-19)66-36-31(54)29(52)34(38(58)59)65-41(36)67-35-30(53)28(51)33(37(56)57)64-40(35)62-24-12-13-46(6)22(43(24,2)3)11-14-48(8)23(46)10-9-20-21-17-44(4)18-25(63-42(44)60)45(21,5)15-16-47(20,48)7/h9,19,21-36,39-41,49-55H,10-18H2,1-8H3,(H,56,57)(H,58,59)/t19-,21?,22?,23?,24-,25+,26-,27+,28-,29-,30-,31-,32+,33-,34-,35+,36+,39-,40+,41-,44+,45+,46-,47+,48+/m0/s1 NUXMXYUOCFBORQ-ZRBOGFPXSA-N belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. Guaianolides and derivatives Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Carbonyl compounds Cyclic alcohols and derivatives Enoate esters Gamma butyrolactones Guaianes Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Secondary alcohols Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Enoate ester Gamma butyrolactone Guaiane sesquiterpenoid Guaianolide-skeleton Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Secondary alcohol Sesquiterpenoid Tetrahydrofuran logp 2.75 ALOGPS logs -4.04 ALOGPS solubility 8.76e-02 g/l ALOGPS melting_point Mp 215-217° logp 2.4 ChemAxon pka_strongest_acidic 2.92 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6R)-5-{[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(1R,2R,5S,6R,11S,14R,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-17-en-11-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid ChemAxon average_mass 953.0739 ChemAxon mono_mass 952.466780122 ChemAxon smiles C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5C[C@]6(C)C[C@@H](OC6=O)[C@]5(C)CC[C@@]43C)C2(C)C)C(O)=O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O ChemAxon formula C48H72O19 ChemAxon inchi InChI=1S/C48H72O19/c1-19-26(49)27(50)32(55)39(61-19)66-36-31(54)29(52)34(38(58)59)65-41(36)67-35-30(53)28(51)33(37(56)57)64-40(35)62-24-12-13-46(6)22(43(24,2)3)11-14-48(8)23(46)10-9-20-21-17-44(4)18-25(63-42(44)60)45(21,5)15-16-47(20,48)7/h9,19,21-36,39-41,49-55H,10-18H2,1-8H3,(H,56,57)(H,58,59)/t19-,21?,22?,23?,24-,25+,26-,27+,28-,29-,30-,31-,32+,33-,34-,35+,36+,39-,40+,41-,44+,45+,46-,47+,48+/m0/s1 ChemAxon inchikey NUXMXYUOCFBORQ-ZRBOGFPXSA-N ChemAxon polar_surface_area 297.89 ChemAxon refractivity 227.08 ChemAxon polarizability 100.31 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 18 ChemAxon donor_count 9 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 49368 Specdb::MsMs 49369 Specdb::MsMs 49370 Specdb::MsMs 111036 Specdb::MsMs 111037 Specdb::MsMs 111038 HMDB39490 #<Reference:0x000055ce317a66d8> Herbs and Spices Unknown generic