1.0 2010-04-08 22:13:58 UTC 2019-11-26 03:16:46 UTC FDB018835 Medicagenic acid 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside] Constituent of the roots of Medicago sativa (alfalfa). Medicagenic acid 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside] is found in cereals and cereal products. Medicagenic acid 3-O-[a-D-glucopyranosyl-(1->4)-b-D-glucopyranoside] Medicagenic acid 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside] Medicagenic acid b-maltoside C42H66O16 826.9638 826.435086064 3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-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-icosahydropicene-4,8a-dicarboxylic acid 3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 49792-25-8 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O InChI=1S/C42H66O16/c1-37(2)11-13-42(36(53)54)14-12-39(4)19(20(42)15-37)7-8-24-38(3)16-21(45)32(41(6,35(51)52)25(38)9-10-40(24,39)5)58-34-30(50)28(48)31(23(18-44)56-34)57-33-29(49)27(47)26(46)22(17-43)55-33/h7,20-34,43-50H,8-18H2,1-6H3,(H,51,52)(H,53,54) AFLNGLSTOJPKJJ-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 12-hydroxysteroids Acetals Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Disaccharides Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Triterpenoids 12-hydroxysteroid 15-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Dicarboxylic acid or derivatives Disaccharide Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative Hydroxysteroid O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpene saponin Triterpenoid logp 1.53 ALOGPS logs -3.29 ALOGPS solubility 4.27e-01 g/l ALOGPS logp 1.17 ChemAxon pka_strongest_acidic 4.07 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-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-icosahydropicene-4,8a-dicarboxylic acid ChemAxon average_mass 826.9638 ChemAxon mono_mass 826.435086064 ChemAxon smiles CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O ChemAxon formula C42H66O16 ChemAxon inchi InChI=1S/C42H66O16/c1-37(2)11-13-42(36(53)54)14-12-39(4)19(20(42)15-37)7-8-24-38(3)16-21(45)32(41(6,35(51)52)25(38)9-10-40(24,39)5)58-34-30(50)28(48)31(23(18-44)56-34)57-33-29(49)27(47)26(46)22(17-43)55-33/h7,20-34,43-50H,8-18H2,1-6H3,(H,51,52)(H,53,54) ChemAxon inchikey AFLNGLSTOJPKJJ-UHFFFAOYSA-N ChemAxon polar_surface_area 273.36 ChemAxon refractivity 201.53 ChemAxon polarizability 88.04 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 791780 Specdb::CMs 791781 Specdb::CMs 791782 Specdb::CMs 791783 Specdb::CMs 791784 Specdb::CMs 791785 Specdb::CMs 791786 Specdb::CMs 791787 Specdb::CMs 791788 Specdb::CMs 791789 Specdb::MsMs 7196 Specdb::MsMs 7197 Specdb::MsMs 7198 Specdb::MsMs 11417 Specdb::MsMs 11418 Specdb::MsMs 11419 Specdb::MsMs 13868 Specdb::MsMs 13869 Specdb::MsMs 13870 Specdb::MsMs 18089 Specdb::MsMs 18090 Specdb::MsMs 18091 Specdb::MsMs 2254105 Specdb::MsMs 2445001 Specdb::MsMs 2445002 Specdb::MsMs 2445003 Specdb::MsMs 2521412 Specdb::MsMs 2521413 Specdb::MsMs 2521414 HMDB39290 #<Reference:0x000055ce332164a0> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic