1.0 2010-04-08 22:09:55 UTC 2019-11-26 03:05:52 UTC FDB011978 Avenacoside A Constituent of Avena sativa (oats). Avenacoside A is found in oat and cereals and cereal products. Avenacosid a Avenacoside A C51H82O23 1063.183 1062.52468893 2-{[4-hydroxy-2-(hydroxymethyl)-6-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-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-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-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 24915-65-9 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)(COC2OC(CO)C(O)C(O)C2O)O1 InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-46-40(63)37(60)34(57)29(17-53)69-46)41(64)42(30(18-54)70-47)71-45-39(62)35(58)32(55)21(2)66-45/h6,20-21,23-47,52-64H,7-19H2,1-5H3 AAJHVVLGKCKBSH-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 -0.60 ALOGPS logs -2.95 ALOGPS solubility 1.19e+00 g/l ALOGPS logp -2.3 ChemAxon pka_strongest_acidic 11.75 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-{[4-hydroxy-2-(hydroxymethyl)-6-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-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 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(O)C2O)OC11CCC(C)(COC2OC(CO)C(O)C(O)C2O)O1 ChemAxon formula C51H82O23 ChemAxon inchi InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-46-40(63)37(60)34(57)29(17-53)69-46)41(64)42(30(18-54)70-47)71-45-39(62)35(58)32(55)21(2)66-45/h6,20-21,23-47,52-64H,7-19H2,1-5H3 ChemAxon inchikey AAJHVVLGKCKBSH-UHFFFAOYSA-N ChemAxon polar_surface_area 355.29 ChemAxon refractivity 249.9 ChemAxon polarizability 111.47 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 23 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 123038 Specdb::NmrOneD 123039 Specdb::NmrOneD 123040 Specdb::NmrOneD 123041 Specdb::NmrOneD 123042 Specdb::NmrOneD 123043 Specdb::NmrOneD 123044 Specdb::NmrOneD 123045 Specdb::NmrOneD 123046 Specdb::NmrOneD 123047 Specdb::NmrOneD 123048 Specdb::NmrOneD 123049 Specdb::NmrOneD 123050 Specdb::NmrOneD 123051 Specdb::NmrOneD 123052 Specdb::NmrOneD 123053 Specdb::NmrOneD 123054 Specdb::NmrOneD 123055 Specdb::NmrOneD 123056 Specdb::NmrOneD 123057 Specdb::MsMs 86247 Specdb::MsMs 86248 Specdb::MsMs 86249 Specdb::MsMs 148506 Specdb::MsMs 148507 Specdb::MsMs 148508 Specdb::MsMs 2777522 Specdb::MsMs 2777523 Specdb::MsMs 2777524 Specdb::MsMs 2900904 Specdb::MsMs 2900905 Specdb::MsMs 2900906 HMDB33815 #<Reference:0x000055ce321fe658> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Oat Type 1 specific Avena sativa 4498