1.0 2010-04-08 22:14:08 UTC 2019-11-26 03:17:05 UTC FDB019093 Medicagenic acid 3-O-[b-D-glucosyl-(1->6)-b-D-glucosyl-(1->3)-b-D-glucoside] Constituent of the roots of Medicago sativa (alfalfa). Medicagenic acid 3-O-[b-D-glucosyl-(1->6)-b-D-glucosyl-(1->3)-b-D-glucoside] is found in alfalfa and cereals and cereal products. Medicagenic acid 3-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranoside] Medicagenic acid 3-O-[b-D-glucosyl-(1->6)-b-D-glucosyl-(1->3)-b-D-glucoside] Medicagenic acid 3-O-triglucoside C48H76O21 989.1044 988.487909494 3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)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-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)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 37838-43-0 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O InChI=1S/C48H76O21/c1-43(2)11-13-48(42(62)63)14-12-45(4)20(21(48)15-43)7-8-26-44(3)16-22(51)37(47(6,41(60)61)27(44)9-10-46(26,45)5)69-40-35(59)36(30(54)24(18-50)66-40)68-39-34(58)32(56)29(53)25(67-39)19-64-38-33(57)31(55)28(52)23(17-49)65-38/h7,21-40,49-59H,8-19H2,1-6H3,(H,60,61)(H,62,63) HIZNXZVTIKIPSM-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 Hydrocarbon derivatives O-glycosyl compounds Oligosaccharides 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 Glycosyl compound Hydrocarbon derivative Hydroxysteroid O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpene saponin Triterpenoid logp 0.62 ALOGPS logs -2.84 ALOGPS solubility 1.42e+00 g/l ALOGPS logp -0.6 ChemAxon pka_strongest_acidic 4.03 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)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 989.1044 ChemAxon mono_mass 988.487909494 ChemAxon smiles CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O ChemAxon formula C48H76O21 ChemAxon inchi InChI=1S/C48H76O21/c1-43(2)11-13-48(42(62)63)14-12-45(4)20(21(48)15-43)7-8-26-44(3)16-22(51)37(47(6,41(60)61)27(44)9-10-46(26,45)5)69-40-35(59)36(30(54)24(18-50)66-40)68-39-34(58)32(56)29(53)25(67-39)19-64-38-33(57)31(55)28(52)23(17-49)65-38/h7,21-40,49-59H,8-19H2,1-6H3,(H,60,61)(H,62,63) ChemAxon inchikey HIZNXZVTIKIPSM-UHFFFAOYSA-N ChemAxon polar_surface_area 352.51 ChemAxon refractivity 233.94 ChemAxon polarizability 105.03 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 21 ChemAxon donor_count 13 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 96471 Specdb::MsMs 96472 Specdb::MsMs 96473 Specdb::MsMs 160950 Specdb::MsMs 160951 Specdb::MsMs 160952 Specdb::MsMs 2747671 Specdb::MsMs 2747672 Specdb::MsMs 2747673 Specdb::MsMs 2931714 Specdb::MsMs 2931715 Specdb::MsMs 2931716 Specdb::NmrOneD 33382 Specdb::NmrOneD 33383 Specdb::NmrOneD 33384 Specdb::NmrOneD 33385 Specdb::NmrOneD 33386 Specdb::NmrOneD 33387 Specdb::NmrOneD 33388 Specdb::NmrOneD 33389 Specdb::NmrOneD 33390 Specdb::NmrOneD 33391 Specdb::NmrOneD 33392 Specdb::NmrOneD 33393 Specdb::NmrOneD 33394 Specdb::NmrOneD 33395 Specdb::NmrOneD 33396 Specdb::NmrOneD 33397 Specdb::NmrOneD 33398 Specdb::NmrOneD 33399 Specdb::NmrOneD 33400 Specdb::NmrOneD 33401 HMDB39487 #<Reference:0x000055ce32ce2740> Alfalfa Type 1 specific Medicago sativa 3879 Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic