1.0 2010-04-08 22:09:45 UTC 2019-11-26 03:05:11 UTC FDB011655 28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide] Constituent of Amaranthus cruentus (purple amaranth). 28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide] is found in cereals and cereal products and green vegetables. 28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide] 28-O-b-D-Glucopyranosylarjunolic acid 3-O-[a-L-rhamnopyranosyl-(1->3)-b-D-glucuronopyranoside] 28-O-b-D-Glucosylarjunolic acid 3-O-[a-L-rhamnosyl-(1->3)-b-D-glucuronide] C48H76O20 973.105 972.492994872 3,5-dihydroxy-6-{[2-hydroxy-4-(hydroxymethyl)-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}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid 3,5-dihydroxy-6-{[2-hydroxy-4-(hydroxymethyl)-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}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid 214840-33-2 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)CO)OC(C2O)C(O)=O)C(O)C(O)C1O InChI=1S/C48H76O20/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/h8,20,22-37,39-41,49-59H,9-19H2,1-7H3,(H,60,61) HELVNAROXHFAIE-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 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 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 1.08 ALOGPS logs -3.21 ALOGPS solubility 5.99e-01 g/l ALOGPS logp -0.2 ChemAxon pka_strongest_acidic 3.42 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3,5-dihydroxy-6-{[2-hydroxy-4-(hydroxymethyl)-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}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 973.105 ChemAxon mono_mass 972.492994872 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)CO)OC(C2O)C(O)=O)C(O)C(O)C1O ChemAxon formula C48H76O20 ChemAxon inchi InChI=1S/C48H76O20/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/h8,20,22-37,39-41,49-59H,9-19H2,1-7H3,(H,60,61) ChemAxon inchikey HELVNAROXHFAIE-UHFFFAOYSA-N ChemAxon polar_surface_area 332.28 ChemAxon refractivity 232.34 ChemAxon polarizability 103.46 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 19 ChemAxon donor_count 12 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 48858 Specdb::MsMs 48859 Specdb::MsMs 48860 Specdb::MsMs 164769 Specdb::MsMs 164770 Specdb::MsMs 164771 Specdb::MsMs 2684313 Specdb::MsMs 2684314 Specdb::MsMs 2684315 Specdb::MsMs 3024009 Specdb::MsMs 3024010 Specdb::MsMs 3024011 Specdb::NmrOneD 120898 Specdb::NmrOneD 120899 Specdb::NmrOneD 120900 Specdb::NmrOneD 120901 Specdb::NmrOneD 120902 Specdb::NmrOneD 120903 Specdb::NmrOneD 120904 Specdb::NmrOneD 120905 Specdb::NmrOneD 120906 Specdb::NmrOneD 120907 Specdb::NmrOneD 120908 Specdb::NmrOneD 120909 Specdb::NmrOneD 120910 Specdb::NmrOneD 120911 Specdb::NmrOneD 120912 Specdb::NmrOneD 120913 Specdb::NmrOneD 120914 Specdb::NmrOneD 120915 Specdb::NmrOneD 120916 Specdb::NmrOneD 120917 HMDB33580 #<Reference:0x000055ce307ddf80> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Green vegetables Unknown generic