1.0 2010-04-08 22:09:55 UTC 2019-11-26 03:05:50 UTC FDB011962 26-Desglucoavenacoside A Constituent of Avena sativa (oats). 26-Desglucoavenacoside A is found in oat and cereals and cereal products. 26-Desglucoavenacoside A C45H72O18 901.0424 900.4718655 2-{[4-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 2-{[4-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 59795-21-0 CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)(CO)O1 InChI=1S/C45H72O18/c1-19-29-26(62-45(19)13-12-42(3,18-48)63-45)15-25-23-7-6-21-14-22(8-10-43(21,4)24(23)9-11-44(25,29)5)57-41-38(61-40-35(54)33(52)31(50)27(16-46)58-40)36(55)37(28(17-47)59-41)60-39-34(53)32(51)30(49)20(2)56-39/h6,19-20,22-41,46-55H,7-18H2,1-5H3 XUUBSPXZCBAWET-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Steroidal saponins Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds Delta-5-steroids Furospirostanes and derivatives Hydrocarbon derivatives Ketals O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Spirostanes and derivatives Tetrahydrofurans Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Delta-5-steroid Furospirostane-skeleton Glycosyl compound Hydrocarbon derivative Ketal O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Spirostane skeleton Steroidal saponin Tetrahydrofuran Triterpenoid logp 0.05 ALOGPS logs -3.19 ALOGPS solubility 5.86e-01 g/l ALOGPS logp -0.5 ChemAxon pka_strongest_acidic 11.88 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 2-{[4-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol ChemAxon average_mass 901.0424 ChemAxon mono_mass 900.4718655 ChemAxon smiles CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)(CO)O1 ChemAxon formula C45H72O18 ChemAxon inchi InChI=1S/C45H72O18/c1-19-29-26(62-45(19)13-12-42(3,18-48)63-45)15-25-23-7-6-21-14-22(8-10-43(21,4)24(23)9-11-44(25,29)5)57-41-38(61-40-35(54)33(52)31(50)27(16-46)58-40)36(55)37(28(17-47)59-41)60-39-34(53)32(51)30(49)20(2)56-39/h6,19-20,22-41,46-55H,7-18H2,1-5H3 ChemAxon inchikey XUUBSPXZCBAWET-UHFFFAOYSA-N ChemAxon polar_surface_area 276.14 ChemAxon refractivity 217.49 ChemAxon polarizability 98.57 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 18 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 122878 Specdb::NmrOneD 122879 Specdb::NmrOneD 122880 Specdb::NmrOneD 122881 Specdb::NmrOneD 122882 Specdb::NmrOneD 122883 Specdb::NmrOneD 122884 Specdb::NmrOneD 122885 Specdb::NmrOneD 122886 Specdb::NmrOneD 122887 Specdb::NmrOneD 122888 Specdb::NmrOneD 122889 Specdb::NmrOneD 122890 Specdb::NmrOneD 122891 Specdb::NmrOneD 122892 Specdb::NmrOneD 122893 Specdb::NmrOneD 122894 Specdb::NmrOneD 122895 Specdb::NmrOneD 122896 Specdb::NmrOneD 122897 Specdb::MsMs 52692 Specdb::MsMs 52693 Specdb::MsMs 52694 Specdb::MsMs 114753 Specdb::MsMs 114754 Specdb::MsMs 114755 Specdb::MsMs 2421381 Specdb::MsMs 2421382 Specdb::MsMs 2421383 Specdb::MsMs 2545075 Specdb::MsMs 2545076 Specdb::MsMs 2545077 HMDB33799 #<Reference:0x000055ce31852eb0> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Oat Type 1 specific Avena sativa 4498