1.0 2010-04-08 22:11:08 UTC 2025-11-19 00:44:26 UTC FDB014197 Schidigerasaponin B1 Constituent of Yucca schidigera (Mojave yucca). Schidigerasaponin B1 is found in fruits. Schidigerasaponin B1 C44H68O18 884.9999 884.440565372 16'-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one 16'-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one 266997-32-4 CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(=C)CO1 InChI=1S/C44H68O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h19-28,30-41,45-47,49-54H,1,5-17H2,2-4H3 CIJLYOWWFYEYAN-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 Hydrocarbon derivatives Ketals Ketones O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Oxosteroids Polyols Primary alcohols Secondary alcohols Spirostanes and derivatives Tetrahydrofurans Triterpenoids 12-oxosteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Glycosyl compound Hydrocarbon derivative Ketal Ketone O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Secondary alcohol Spirostane skeleton Steroidal saponin Tetrahydrofuran Triterpenoid logp -0.41 ALOGPS logs -2.91 ALOGPS solubility 1.10e+00 g/l ALOGPS logp -0.29 ChemAxon pka_strongest_acidic 11.89 ChemAxon pka_strongest_basic -3 ChemAxon iupac 16'-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one ChemAxon average_mass 884.9999 ChemAxon mono_mass 884.440565372 ChemAxon smiles CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(=C)CO1 ChemAxon formula C44H68O18 ChemAxon inchi InChI=1S/C44H68O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h19-28,30-41,45-47,49-54H,1,5-17H2,2-4H3 ChemAxon inchikey CIJLYOWWFYEYAN-UHFFFAOYSA-N ChemAxon polar_surface_area 272.98 ChemAxon refractivity 211.09 ChemAxon polarizability 94.57 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 18 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 131938 Specdb::NmrOneD 131939 Specdb::NmrOneD 131940 Specdb::NmrOneD 131941 Specdb::NmrOneD 131942 Specdb::NmrOneD 131943 Specdb::NmrOneD 131944 Specdb::NmrOneD 131945 Specdb::NmrOneD 131946 Specdb::NmrOneD 131947 Specdb::NmrOneD 131948 Specdb::NmrOneD 131949 Specdb::NmrOneD 131950 Specdb::NmrOneD 131951 Specdb::NmrOneD 131952 Specdb::NmrOneD 131953 Specdb::NmrOneD 131954 Specdb::NmrOneD 131955 Specdb::NmrOneD 131956 Specdb::NmrOneD 131957 Specdb::MsMs 81741 Specdb::MsMs 81742 Specdb::MsMs 81743 Specdb::MsMs 142920 Specdb::MsMs 142921 Specdb::MsMs 142922 Specdb::MsMs 2673556 Specdb::MsMs 2673557 Specdb::MsMs 2673558 Specdb::MsMs 3031637 Specdb::MsMs 3031638 Specdb::MsMs 3031639 HMDB35507 #<Reference:0x000055ce323d9680> Fruits Unknown generic