1.0 2010-04-08 22:09:55 UTC 2019-11-26 03:05:50 UTC FDB011965 Avenacoside B Constituent of Avena sativa (oats). Avenacoside B is found in oat and cereals and cereal products. Avenacoside B C57H92O28 1225.3236 1224.57751236 2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[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]oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[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]oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 35920-91-3 CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)(COC2OC(CO)C(O)C(O)C2O)O1 InChI=1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-42(70)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(41(69)37(65)31(18-60)79-53)83-52-45(73)47(82-51-44(72)40(68)36(64)30(17-59)78-51)46(32(19-61)80-52)81-50-43(71)38(66)34(62)22(2)75-50/h6,21-22,24-53,58-73H,7-20H2,1-5H3 FINVSZXHUNAWLI-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 -0.89 ALOGPS logs -2.61 ALOGPS solubility 3.00e+00 g/l ALOGPS logp -4 ChemAxon pka_strongest_acidic 11.67 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[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]oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol ChemAxon average_mass 1225.3236 ChemAxon mono_mass 1224.57751236 ChemAxon smiles CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)(COC2OC(CO)C(O)C(O)C2O)O1 ChemAxon formula C57H92O28 ChemAxon inchi InChI=1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-42(70)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(41(69)37(65)31(18-60)79-53)83-52-45(73)47(82-51-44(72)40(68)36(64)30(17-59)78-51)46(32(19-61)80-52)81-50-43(71)38(66)34(62)22(2)75-50/h6,21-22,24-53,58-73H,7-20H2,1-5H3 ChemAxon inchikey FINVSZXHUNAWLI-UHFFFAOYSA-N ChemAxon polar_surface_area 434.44 ChemAxon refractivity 282.32 ChemAxon polarizability 126.75 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 28 ChemAxon donor_count 16 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 122898 Specdb::NmrOneD 122899 Specdb::NmrOneD 122900 Specdb::NmrOneD 122901 Specdb::NmrOneD 122902 Specdb::NmrOneD 122903 Specdb::NmrOneD 122904 Specdb::NmrOneD 122905 Specdb::NmrOneD 122906 Specdb::NmrOneD 122907 Specdb::NmrOneD 122908 Specdb::NmrOneD 122909 Specdb::NmrOneD 122910 Specdb::NmrOneD 122911 Specdb::NmrOneD 122912 Specdb::NmrOneD 122913 Specdb::NmrOneD 122914 Specdb::NmrOneD 122915 Specdb::NmrOneD 122916 Specdb::NmrOneD 122917 Specdb::MsMs 43497 Specdb::MsMs 43498 Specdb::MsMs 43499 Specdb::MsMs 118548 Specdb::MsMs 118549 Specdb::MsMs 118550 Specdb::MsMs 2335924 Specdb::MsMs 2335925 Specdb::MsMs 2335926 Specdb::MsMs 2629358 Specdb::MsMs 2629359 Specdb::MsMs 2629360 HMDB33802 #<Reference:0x000055ce328f1b68> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Oat Type 1 specific Avena sativa 4498