1.0 2010-04-08 22:15:29 UTC 2019-11-26 03:19:55 UTC FDB021132 Amaranthussaponin III Constituent of Amaranthus hypochondriacus (prince's feather). Amaranthussaponin III is found in cereals and cereal products. Amaranthussaponin III C47H72O19 941.0632 940.466780122 3,5-dihydroxy-6-{[2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-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-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid 3,5-dihydroxy-6-{[2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid 139742-11-3 CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(=C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C)OC(C2O)C(O)=O)C(O)C(O)C1O InChI=1S/C47H72O19/c1-19-10-13-47(42(60)66-40-32(55)30(53)28(51)24(18-48)62-40)15-14-45(6)21(22(47)16-19)8-9-26-44(5)17-23(49)37(43(3,4)25(44)11-12-46(26,45)7)65-41-34(57)35(33(56)36(64-41)38(58)59)63-39-31(54)29(52)27(50)20(2)61-39/h8,20,22-37,39-41,48-57H,1,9-18H2,2-7H3,(H,58,59) TZCDWUQFJLHHQX-UHFFFAOYSA-N belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Diterpene glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Disaccharides Diterpenoids Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dicarboxylic acid or derivatives Disaccharide Diterpene glycoside Diterpenoid Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol logp 1.00 ALOGPS logs -3.37 ALOGPS solubility 4.03e-01 g/l ALOGPS logp 0.43 ChemAxon pka_strongest_acidic 3.47 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3,5-dihydroxy-6-{[2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-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-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 941.0632 ChemAxon mono_mass 940.466780122 ChemAxon smiles CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(=C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C)OC(C2O)C(O)=O)C(O)C(O)C1O ChemAxon formula C47H72O19 ChemAxon inchi InChI=1S/C47H72O19/c1-19-10-13-47(42(60)66-40-32(55)30(53)28(51)24(18-48)62-40)15-14-45(6)21(22(47)16-19)8-9-26-44(5)17-23(49)37(43(3,4)25(44)11-12-46(26,45)7)65-41-34(57)35(33(56)36(64-41)38(58)59)63-39-31(54)29(52)27(50)20(2)61-39/h8,20,22-37,39-41,48-57H,1,9-18H2,2-7H3,(H,58,59) ChemAxon inchikey TZCDWUQFJLHHQX-UHFFFAOYSA-N ChemAxon polar_surface_area 312.05 ChemAxon refractivity 225.87 ChemAxon polarizability 99.46 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 18 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 7082 Specdb::MsMs 7083 Specdb::MsMs 7084 Specdb::MsMs 8213 Specdb::MsMs 8214 Specdb::MsMs 8215 Specdb::MsMs 13754 Specdb::MsMs 13755 Specdb::MsMs 13756 Specdb::MsMs 14885 Specdb::MsMs 14886 Specdb::MsMs 14887 Specdb::MsMs 2708981 Specdb::MsMs 2708982 Specdb::MsMs 2708983 Specdb::MsMs 3000301 Specdb::MsMs 3000302 Specdb::MsMs 3000303 HMDB41230 #<Reference:0x000055ce31d20140> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic