1.0 2010-04-08 22:10:30 UTC 2019-11-26 03:07:56 UTC FDB013059 Medicagenic acid 3-O-beta-D-glucoside Isolated from the roots of Medicago sativa (alfalfa). Medicagenic acid 3-O-beta-D-glucoside is found in cereals and cereal products. Compound G2 Medicagenic acid 3-O-beta-D-glucopyranoside Medicagenic acid 3-O-beta-D-glucoside Medicagenic acid-3-O-glucopyranoside Medicoside A C36H56O11 664.8232 664.382262634 2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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 2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 49792-23-6 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O InChI=1S/C36H56O11/c1-31(2)11-13-36(30(44)45)14-12-33(4)18(19(36)15-31)7-8-22-32(3)16-20(38)27(35(6,29(42)43)23(32)9-10-34(22,33)5)47-28-26(41)25(40)24(39)21(17-37)46-28/h7,19-28,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45) XCHARIIIZLLEBL-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 Fatty acyl glycosides of mono- and disaccharides Hexoses 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 Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxysteroid Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpene saponin Triterpenoid logp 2.54 ALOGPS logs -3.89 ALOGPS solubility 8.54e-02 g/l ALOGPS melting_point Mp 253-255° logp 2.94 ChemAxon pka_strongest_acidic 4.11 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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 664.8232 ChemAxon mono_mass 664.382262634 ChemAxon smiles CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O ChemAxon formula C36H56O11 ChemAxon inchi InChI=1S/C36H56O11/c1-31(2)11-13-36(30(44)45)14-12-33(4)18(19(36)15-31)7-8-22-32(3)16-20(38)27(35(6,29(42)43)23(32)9-10-34(22,33)5)47-28-26(41)25(40)24(39)21(17-37)46-28/h7,19-28,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45) ChemAxon inchikey XCHARIIIZLLEBL-UHFFFAOYSA-N ChemAxon polar_surface_area 194.21 ChemAxon refractivity 169.12 ChemAxon polarizability 72.94 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 10976 Specdb::MsMs 10977 Specdb::MsMs 10978 Specdb::MsMs 17648 Specdb::MsMs 17649 Specdb::MsMs 17650 Specdb::MsMs 2233862 Specdb::MsMs 2235066 Specdb::MsMs 2351128 Specdb::MsMs 2351129 Specdb::MsMs 2351130 Specdb::MsMs 2583839 Specdb::MsMs 2583840 Specdb::MsMs 2583841 Specdb::CMs 676149 Specdb::CMs 676150 Specdb::CMs 676151 Specdb::CMs 676152 Specdb::CMs 676153 Specdb::CMs 676154 Specdb::CMs 676155 Specdb::CMs 676156 Specdb::CMs 676157 Specdb::CMs 676158 Specdb::CMs 676159 Specdb::CMs 676160 Specdb::CMs 676161 Specdb::CMs 676162 Specdb::CMs 676163 Specdb::CMs 676164 Specdb::CMs 676165 Specdb::CMs 676166 Specdb::CMs 676167 Specdb::CMs 676168 Specdb::CMs 676169 Specdb::CMs 676170 Specdb::CMs 676171 Specdb::CMs 676172 Specdb::CMs 676173 HMDB34552 #<Reference:0x000055ce31f429f0> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic