1.0 2010-04-08 22:13:14 UTC 2025-11-19 01:56:11 UTC FDB017677 Goyasaponin III Constituent of Momordica charantia (bitter melon). Goyasaponin III is found in fruits. Goyasaponin III C49H76O19 969.1163 968.49808025 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-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]-4-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 333333-27-0 CC(=O)OC1C(OC2OCC(O)C(O)C2O)C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)OC(C1OC1OC(CO)C(O)C(O)C1O)C(O)=O InChI=1S/C49H76O19/c1-22(51)63-36-35(66-41-34(57)32(55)31(54)26(20-50)64-41)37(39(58)59)67-42(38(36)68-40-33(56)30(53)25(52)21-62-40)65-29-12-13-46(6)27(45(29,4)5)11-14-48(8)28(46)10-9-23-24-19-44(2,3)15-17-49(24,43(60)61)18-16-47(23,48)7/h9,24-38,40-42,50,52-57H,10-21H2,1-8H3,(H,58,59)(H,60,61) RMGKGCYVUJKQSS-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 Carbonyl compounds Carboxylic acid esters Carboxylic acids Fatty acyl glycosides Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Tricarboxylic acids and derivatives Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Fatty acyl Fatty acyl glycoside Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative O-glucuronide O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Tricarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 2.72 ALOGPS logs -4.17 ALOGPS solubility 6.62e-02 g/l ALOGPS logp 2.67 ChemAxon pka_strongest_acidic 3.39 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-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]-4-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 969.1163 ChemAxon mono_mass 968.49808025 ChemAxon smiles CC(=O)OC1C(OC2OCC(O)C(O)C2O)C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)OC(C1OC1OC(CO)C(O)C(O)C1O)C(O)=O ChemAxon formula C49H76O19 ChemAxon inchi InChI=1S/C49H76O19/c1-22(51)63-36-35(66-41-34(57)32(55)31(54)26(20-50)64-41)37(39(58)59)67-42(38(36)68-40-33(56)30(53)25(52)21-62-40)65-29-12-13-46(6)27(45(29,4)5)11-14-48(8)28(46)10-9-23-24-19-44(2,3)15-17-49(24,43(60)61)18-16-47(23,48)7/h9,24-38,40-42,50,52-57H,10-21H2,1-8H3,(H,58,59)(H,60,61) ChemAxon inchikey RMGKGCYVUJKQSS-UHFFFAOYSA-N ChemAxon polar_surface_area 297.89 ChemAxon refractivity 233.92 ChemAxon polarizability 103.75 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 18 ChemAxon donor_count 9 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 9239 Specdb::MsMs 9240 Specdb::MsMs 9241 Specdb::MsMs 15911 Specdb::MsMs 15912 Specdb::MsMs 15913 Specdb::MsMs 2384462 Specdb::MsMs 2384463 Specdb::MsMs 2384464 Specdb::MsMs 2581944 Specdb::MsMs 2581945 Specdb::MsMs 2581946 HMDB38342 #<Reference:0x000055ce32862fa8> Fruits Unknown generic