1.0 2010-04-08 22:15:16 UTC 2025-11-19 02:33:53 UTC FDB020807 Capsicoside A1 Capsicoside a1 is a member of the class of compounds known as steroidal saponins. Steroidal saponins are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Capsicoside a1 is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Capsicoside a1 can be found in a number of food items such as red bell pepper, yellow bell pepper, pepper (c. annuum), and orange bell pepper, which makes capsicoside a1 a potential biomarker for the consumption of these food products. Capsicoside A1 Petunioside B C33H54O9 594.7765 594.376783326 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'-oloxy}oxane-3,4,5-triol 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'-oloxy}oxane-3,4,5-triol 108068-99-1 CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-24(42-33)12-21-19-6-5-18-11-23(40-30-29(38)28(37)27(36)25(14-34)41-30)22(35)13-32(18,4)20(19)8-9-31(21,26)3/h16-30,34-38H,5-15H2,1-4H3 YTZASGUOZDZYSL-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 Cyclic alcohols and derivatives Hydrocarbon derivatives Hydroxysteroids Ketals Monosaccharides O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Spirostanes and derivatives Tetrahydrofurans Triterpenoids 2-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketal Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Spirostane skeleton Steroidal saponin Tetrahydrofuran Triterpenoid logp 2.15 ALOGPS logs -4.27 ALOGPS solubility 3.22e-02 g/l ALOGPS logp 2.49 ChemAxon pka_strongest_acidic 12.21 ChemAxon pka_strongest_basic -3 ChemAxon iupac 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'-oloxy}oxane-3,4,5-triol ChemAxon average_mass 594.7765 ChemAxon mono_mass 594.376783326 ChemAxon smiles CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 ChemAxon formula C33H54O9 ChemAxon inchi InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-24(42-33)12-21-19-6-5-18-11-23(40-30-29(38)28(37)27(36)25(14-34)41-30)22(35)13-32(18,4)20(19)8-9-31(21,26)3/h16-30,34-38H,5-15H2,1-4H3 ChemAxon inchikey YTZASGUOZDZYSL-UHFFFAOYSA-N ChemAxon polar_surface_area 138.07 ChemAxon refractivity 153.19 ChemAxon polarizability 67.51 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1249498 Specdb::MsMs 1249499 Specdb::MsMs 1249500 Specdb::MsMs 1364797 Specdb::MsMs 1364798 Specdb::MsMs 1364799 Specdb::MsMs 3606604 Specdb::MsMs 3606605 Specdb::MsMs 3606606 Specdb::MsMs 3606607 Specdb::MsMs 3606608 Specdb::MsMs 3606609 Green bell pepper Type 1 specific Capsicum annuum 4072 53.0 53.0 53.0 mg/100 g Orange bell pepper Type 1 specific Capsicum annuum 4072 53.0 53.0 53.0 mg/100 g Pepper Type 1 specific Capsicum annuum 4072 53.0 53.0 53.0 mg/100 g Red bell pepper Type 1 specific Capsicum annuum 4072 53.0 53.0 53.0 mg/100 g Yellow bell pepper Type 1 specific Capsicum annuum 4072 53.0 53.0 53.0 mg/100 g