1.0 2010-04-08 22:15:35 UTC 2019-11-26 03:20:09 UTC FDB021275 Amaranthussaponin II Constituent of prince's feather (Amaranthus hypochondriacus) and bush greens (Amaranthus cruentus) grains. Amaranthussaponin II is found in cereals and cereal products and green vegetables. Amaranthussaponin II C48H74O20 971.0892 970.477344808 6-{[4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid 6-{[4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid 139742-10-2 CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C=O)OC(C2O)C(O)=O)C(O)C(O)C1O InChI=1S/C48H74O20/c1-20-27(52)29(54)31(56)39(63-20)65-35-33(58)36(38(60)61)66-41(34(35)59)67-37-23(51)17-44(4)25(45(37,5)19-50)10-11-47(7)26(44)9-8-21-22-16-43(2,3)12-14-48(22,15-13-46(21,47)6)42(62)68-40-32(57)30(55)28(53)24(18-49)64-40/h8,19-20,22-37,39-41,49,51-59H,9-18H2,1-7H3,(H,60,61) MMFXDLCKZVIKRE-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 Aldehydes Beta hydroxy acids and derivatives Carboxylic acid esters Carboxylic acids Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Disaccharides Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Triterpenoids 1-o-glucuronide 12-hydroxysteroid Acetal Alcohol Aldehyde Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dicarboxylic acid or derivatives Disaccharide Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Hydroxysteroid O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Steroid Triterpene saponin Triterpenoid logp 1.40 ALOGPS logs -3.31 ALOGPS solubility 4.80e-01 g/l ALOGPS logp 0.11 ChemAxon pka_strongest_acidic 3.37 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 971.0892 ChemAxon mono_mass 970.477344808 ChemAxon smiles CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C=O)OC(C2O)C(O)=O)C(O)C(O)C1O ChemAxon formula C48H74O20 ChemAxon inchi InChI=1S/C48H74O20/c1-20-27(52)29(54)31(56)39(63-20)65-35-33(58)36(38(60)61)66-41(34(35)59)67-37-23(51)17-44(4)25(45(37,5)19-50)10-11-47(7)26(44)9-8-21-22-16-43(2,3)12-14-48(22,15-13-46(21,47)6)42(62)68-40-32(57)30(55)28(53)24(18-49)64-40/h8,19-20,22-37,39-41,49,51-59H,9-18H2,1-7H3,(H,60,61) ChemAxon inchikey MMFXDLCKZVIKRE-UHFFFAOYSA-N ChemAxon polar_surface_area 329.12 ChemAxon refractivity 231.36 ChemAxon polarizability 102.74 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 19 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 301297 Specdb::MsMs 301298 Specdb::MsMs 301299 Specdb::MsMs 343783 Specdb::MsMs 343784 Specdb::MsMs 343785 Specdb::MsMs 2846969 Specdb::MsMs 2846970 Specdb::MsMs 2846971 Specdb::MsMs 2862855 Specdb::MsMs 2862856 Specdb::MsMs 2862857 HMDB41352 #<Reference:0x00007f093c10a6e8> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Green vegetables Unknown generic