1.0 2010-04-08 22:12:46 UTC 2015-07-20 23:34:29 UTC FDB016976 Monoglucuronylglycyrrhetinic acid Sweetener ca. 940 times sweeter than sucrose 3-Monoglucuronyl-glycyrrhetinic acid 3beta-D-(Monoglucuronyl)-18beta-glycyrrhetinic acid Glycyrrhetic acid 3-O-beta-D-monoglucuronide Glycyrrhetic acid-3-O-glucuronide Glycyrrhetyl 3-monoglucuronide MGGR Monoglucuronylglycyrrhetinic acid C36H54O10 646.808 646.371697948 6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 34096-83-8 CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1O)C(O)=O InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44) HLDYLAJAWSKPFZ-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 Carboxylic acids Cyclohexenones Dicarboxylic acids and derivatives Hexoses Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclohexenone Dicarboxylic acid or derivatives Glucuronic acid or derivatives Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Ketone Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Pyran Secondary alcohol Triterpene saponin Triterpenoid logp 3.97 ALOGPS logs -4.78 ALOGPS solubility 1.06e-02 g/l ALOGPS logp 4.58 ChemAxon pka_strongest_acidic 3.54 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 646.808 ChemAxon mono_mass 646.371697948 ChemAxon smiles CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1O)C(O)=O ChemAxon formula C36H54O10 ChemAxon inchi InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44) ChemAxon inchikey HLDYLAJAWSKPFZ-UHFFFAOYSA-N ChemAxon polar_surface_area 170.82 ChemAxon refractivity 166.55 ChemAxon polarizability 71.6 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 64815 Specdb::MsMs 64816 Specdb::MsMs 64817 Specdb::MsMs 122079 Specdb::MsMs 122080 Specdb::MsMs 122081 Specdb::MsMs 2704274 Specdb::MsMs 2704275 Specdb::MsMs 2704276 Specdb::MsMs 3003918 Specdb::MsMs 3003919 Specdb::MsMs 3003920 HMDB37827 #<Reference:0x00007f08b59f3b88>