1.0 2010-04-08 22:15:16 UTC 2025-11-19 02:33:53 UTC FDB020808 Capsicoside B1 Capsicoside b1 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 b1 is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Capsicoside b1 can be found in a number of food items such as red bell pepper, yellow bell pepper, orange bell pepper, and pepper (c. annuum), which makes capsicoside b1 a potential biomarker for the consumption of these food products. Capsicoside B1 Ferrocytochrome b1 Petunioside D C39H64O14 756.9171 756.429606756 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'-oloxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 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'-oloxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 108027-19-6 CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-35-33(47)31(45)34(27(15-41)51-35)52-36-32(46)30(44)29(43)26(14-40)50-36/h17-36,40-47H,5-16H2,1-4H3 BOFSXGGSAUTBNA-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 Disaccharides Hydrocarbon derivatives Hydroxysteroids Ketals 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 Disaccharide Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketal O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Spirostane skeleton Steroidal saponin Tetrahydrofuran Triterpenoid logp 0.47 ALOGPS logs -3.36 ALOGPS solubility 3.34e-01 g/l ALOGPS logp 0.72 ChemAxon pka_strongest_acidic 11.94 ChemAxon pka_strongest_basic -3 ChemAxon iupac 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'-oloxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 756.9171 ChemAxon mono_mass 756.429606756 ChemAxon smiles CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 ChemAxon formula C39H64O14 ChemAxon inchi InChI=1S/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-35-33(47)31(45)34(27(15-41)51-35)52-36-32(46)30(44)29(43)26(14-40)50-36/h17-36,40-47H,5-16H2,1-4H3 ChemAxon inchikey BOFSXGGSAUTBNA-UHFFFAOYSA-N ChemAxon polar_surface_area 217.22 ChemAxon refractivity 185.6 ChemAxon polarizability 82.82 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1242679 Specdb::MsMs 1242680 Specdb::MsMs 1242681 Specdb::MsMs 1358065 Specdb::MsMs 1358066 Specdb::MsMs 1358067 Specdb::MsMs 3606610 Specdb::MsMs 3606611 Specdb::MsMs 3606612 Specdb::MsMs 3606613 Specdb::MsMs 3606614 Specdb::MsMs 3606615 Green bell pepper Type 1 specific Capsicum annuum 4072 62.0 62.0 62.0 mg/100 g Orange bell pepper Type 1 specific Capsicum annuum 4072 62.0 62.0 62.0 mg/100 g Pepper Type 1 specific Capsicum annuum 4072 62.0 62.0 62.0 mg/100 g Red bell pepper Type 1 specific Capsicum annuum 4072 62.0 62.0 62.0 mg/100 g Yellow bell pepper Type 1 specific Capsicum annuum 4072 62.0 62.0 62.0 mg/100 g