1.0 2010-04-08 22:10:35 UTC 2019-11-26 03:08:09 UTC FDB013223 Medicagenic acid 3-O-b-D-glucuronide Constituent of the roots of Medicago sativa (alfalfa). Medicagenic acid 3-O-b-D-glucuronide is found in cereals and cereal products. Medicagenic acid 3-O-b-D-glucuronide Medicagenic acid 3-O-b-D-glucuronopyranoside C36H54O12 678.8068 678.361527192 3-[(6-carboxy-3,4,5-trihydroxyoxan-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-[(6-carboxy-3,4,5-trihydroxyoxan-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 84161-90-0 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O InChI=1S/C36H54O12/c1-31(2)11-13-36(30(45)46)14-12-33(4)17(18(36)15-31)7-8-20-32(3)16-19(37)26(35(6,29(43)44)21(32)9-10-34(20,33)5)48-28-24(40)22(38)23(39)25(47-28)27(41)42/h7,18-26,28,37-40H,8-16H2,1-6H3,(H,41,42)(H,43,44)(H,45,46) QOOMNXCRAXXTJZ-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 Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols Tricarboxylic acids and derivatives Triterpenoids 1-o-glucuronide 12-hydroxysteroid 15-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Hydroxysteroid Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Pyran Secondary alcohol Steroid Tricarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 2.70 ALOGPS logs -4.23 ALOGPS solubility 4.02e-02 g/l ALOGPS logp 3.26 ChemAxon pka_strongest_acidic 3.24 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 3-[(6-carboxy-3,4,5-trihydroxyoxan-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 678.8068 ChemAxon mono_mass 678.361527192 ChemAxon smiles CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O ChemAxon formula C36H54O12 ChemAxon inchi InChI=1S/C36H54O12/c1-31(2)11-13-36(30(45)46)14-12-33(4)17(18(36)15-31)7-8-20-32(3)16-19(37)26(35(6,29(43)44)21(32)9-10-34(20,33)5)48-28-24(40)22(38)23(39)25(47-28)27(41)42/h7,18-26,28,37-40H,8-16H2,1-6H3,(H,41,42)(H,43,44)(H,45,46) ChemAxon inchikey QOOMNXCRAXXTJZ-UHFFFAOYSA-N ChemAxon polar_surface_area 211.28 ChemAxon refractivity 168.98 ChemAxon polarizability 72.98 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 12 ChemAxon donor_count 7 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 721052 Specdb::CMs 721053 Specdb::CMs 721054 Specdb::CMs 721055 Specdb::CMs 721056 Specdb::CMs 721057 Specdb::CMs 721058 Specdb::CMs 721059 Specdb::CMs 721060 Specdb::CMs 721061 Specdb::CMs 721062 Specdb::CMs 721063 Specdb::CMs 721064 Specdb::CMs 721065 Specdb::CMs 721066 Specdb::CMs 721067 Specdb::CMs 721068 Specdb::CMs 721069 Specdb::CMs 721070 Specdb::CMs 721071 Specdb::CMs 721072 Specdb::CMs 721073 Specdb::CMs 721074 Specdb::CMs 721075 Specdb::CMs 721076 Specdb::MsMs 83973 Specdb::MsMs 83974 Specdb::MsMs 83975 Specdb::MsMs 145707 Specdb::MsMs 145708 Specdb::MsMs 145709 Specdb::MsMs 2233897 Specdb::MsMs 2235010 Specdb::MsMs 2410237 Specdb::MsMs 2410238 Specdb::MsMs 2410239 Specdb::MsMs 2555661 Specdb::MsMs 2555662 Specdb::MsMs 2555663 HMDB34693 #<Reference:0x000055ce31fb56d0> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic