1.0 2010-04-08 22:09:38 UTC 2019-11-26 03:04:56 UTC FDB011437 Yayoisaponin A Constituent of a mutant of Allium ampeloprasum (great-head garlic). Yayoisaponin A is found in onion-family vegetables. Yayoisaponin A C56H92O29 1229.3123 1228.572426982 2-({2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15',19'-dioloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 2-({2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15',19'-dioloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C56H92O29/c1-19-5-8-56(75-17-19)20(2)34-29(85-56)10-23-21-9-25(61)24-11-28(26(62)12-55(24,4)22(21)6-7-54(23,34)3)76-50-43(72)40(69)45(33(16-60)80-50)81-53-48(47(38(67)32(15-59)79-53)83-49-41(70)35(64)27(63)18-74-49)84-52-44(73)46(37(66)31(14-58)78-52)82-51-42(71)39(68)36(65)30(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3 QBIKOFFLVHAXAD-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 6-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Ketals O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Spirostanes and derivatives Tetrahydrofurans Triterpenoids 2-hydroxysteroid 6-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Glycosyl compound Hydrocarbon derivative Hydroxysteroid 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 -1.36 ALOGPS logs -1.87 ALOGPS solubility 1.67e+01 g/l ALOGPS logp -5.3 ChemAxon pka_strongest_acidic 11.68 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-({2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15',19'-dioloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 1229.3123 ChemAxon mono_mass 1228.572426982 ChemAxon smiles CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 ChemAxon formula C56H92O29 ChemAxon inchi InChI=1S/C56H92O29/c1-19-5-8-56(75-17-19)20(2)34-29(85-56)10-23-21-9-25(61)24-11-28(26(62)12-55(24,4)22(21)6-7-54(23,34)3)76-50-43(72)40(69)45(33(16-60)80-50)81-53-48(47(38(67)32(15-59)79-53)83-49-41(70)35(64)27(63)18-74-49)84-52-44(73)46(37(66)31(14-58)78-52)82-51-42(71)39(68)36(65)30(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3 ChemAxon inchikey QBIKOFFLVHAXAD-UHFFFAOYSA-N ChemAxon polar_surface_area 454.67 ChemAxon refractivity 278.47 ChemAxon polarizability 127.49 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 29 ChemAxon donor_count 17 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 47100 Specdb::MsMs 47101 Specdb::MsMs 47102 Specdb::MsMs 162765 Specdb::MsMs 162766 Specdb::MsMs 162767 Specdb::MsMs 2722845 Specdb::MsMs 2722846 Specdb::MsMs 2722847 Specdb::MsMs 2955285 Specdb::MsMs 2955286 Specdb::MsMs 2955287 Specdb::NmrOneD 119738 Specdb::NmrOneD 119739 Specdb::NmrOneD 119740 Specdb::NmrOneD 119741 Specdb::NmrOneD 119742 Specdb::NmrOneD 119743 Specdb::NmrOneD 119744 Specdb::NmrOneD 119745 Specdb::NmrOneD 119746 Specdb::NmrOneD 119747 Specdb::NmrOneD 119748 Specdb::NmrOneD 119749 Specdb::NmrOneD 119750 Specdb::NmrOneD 119751 Specdb::NmrOneD 119752 Specdb::NmrOneD 119753 Specdb::NmrOneD 119754 Specdb::NmrOneD 119755 Specdb::NmrOneD 119756 Specdb::NmrOneD 119757 HMDB33403 #<Reference:0x000055ce32fdaa38> Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Welsh onion Type 1 specific Allium fistulosum 35875