1.0 2010-04-08 22:09:55 UTC 2019-11-26 03:05:51 UTC FDB011971 26-Desglucoavenacoside B Constituent of Avena sativa (oats). 26-Desglucoavenacoside B is found in oat and cereals and cereal products. 26-Desglucoavenacoside B C51H82O23 1063.183 1062.52468893 2-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 2-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 59795-22-1 CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)(CO)O1 InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,19-55)74-51)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)66-47-43(39(63)41(30(18-54)69-47)70-44-37(61)35(59)32(56)21(2)65-44)72-46-40(64)42(34(58)29(17-53)68-46)71-45-38(62)36(60)33(57)28(16-52)67-45/h6,20-21,23-47,52-64H,7-19H2,1-5H3 FIGFQPRWCDDAGD-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 -0.48 ALOGPS logs -2.78 ALOGPS solubility 1.78e+00 g/l ALOGPS logp -2.3 ChemAxon pka_strongest_acidic 11.75 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol ChemAxon average_mass 1063.183 ChemAxon mono_mass 1062.52468893 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(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)(CO)O1 ChemAxon formula C51H82O23 ChemAxon inchi InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,19-55)74-51)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)66-47-43(39(63)41(30(18-54)69-47)70-44-37(61)35(59)32(56)21(2)65-44)72-46-40(64)42(34(58)29(17-53)68-46)71-45-38(62)36(60)33(57)28(16-52)67-45/h6,20-21,23-47,52-64H,7-19H2,1-5H3 ChemAxon inchikey FIGFQPRWCDDAGD-UHFFFAOYSA-N ChemAxon polar_surface_area 355.29 ChemAxon refractivity 249.9 ChemAxon polarizability 113.91 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 23 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 122938 Specdb::NmrOneD 122939 Specdb::NmrOneD 122940 Specdb::NmrOneD 122941 Specdb::NmrOneD 122942 Specdb::NmrOneD 122943 Specdb::NmrOneD 122944 Specdb::NmrOneD 122945 Specdb::NmrOneD 122946 Specdb::NmrOneD 122947 Specdb::NmrOneD 122948 Specdb::NmrOneD 122949 Specdb::NmrOneD 122950 Specdb::NmrOneD 122951 Specdb::NmrOneD 122952 Specdb::NmrOneD 122953 Specdb::NmrOneD 122954 Specdb::NmrOneD 122955 Specdb::NmrOneD 122956 Specdb::NmrOneD 122957 Specdb::MsMs 62904 Specdb::MsMs 62905 Specdb::MsMs 62906 Specdb::MsMs 119736 Specdb::MsMs 119737 Specdb::MsMs 119738 Specdb::MsMs 2282242 Specdb::MsMs 2282243 Specdb::MsMs 2282244 Specdb::MsMs 3086089 Specdb::MsMs 3086090 Specdb::MsMs 3086091 HMDB33808 #<Reference:0x000055ce2f3757c8> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Oat Type 1 specific Avena sativa 4498