1.0 2010-04-08 22:15:02 UTC 2019-11-26 03:18:57 UTC FDB020460 Capsicoside C Constituent of the roots and seeds of Capsicum annuum variety conides and Capsicum annuum variety fasciculatum. Capsicoside C is found in many foods, some of which are italian sweet red pepper, orange bell pepper, herbs and spices, and red bell pepper. Capsicoside C C52H88O25 1113.2401 1112.561468366 2-(4-{16-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 2-(4-{16-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 160219-66-9 COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C InChI=1S/C52H88O25/c1-20(19-69-46-41(65)37(61)34(58)29(15-53)71-46)8-11-52(68-5)21(2)33-28(77-52)13-25-23-7-6-22-12-27(26(57)14-51(22,4)24(23)9-10-50(25,33)3)70-47-43(67)40(64)44(32(18-56)74-47)75-49-45(39(63)36(60)31(17-55)73-49)76-48-42(66)38(62)35(59)30(16-54)72-48/h20-49,53-67H,6-19H2,1-5H3 CKNKYVMVZPUAOQ-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 Alkyl glycosides Cyclic alcohols and derivatives Diterpene glycosides Diterpenoids Furostanes and derivatives Hydrocarbon derivatives Hydroxysteroids Ketals O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans 2-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Cyclic alcohol Diterpene glycoside Diterpenoid Fatty acyl Fatty acyl glycoside Furostane-skeleton Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketal O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal saponin Terpene glycoside Tetrahydrofuran logp -1.17 ALOGPS logs -2.84 ALOGPS solubility 1.62e+00 g/l ALOGPS logp -3.3 ChemAxon pka_strongest_acidic 11.75 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-(4-{16-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 1113.2401 ChemAxon mono_mass 1112.561468366 ChemAxon smiles COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C ChemAxon formula C52H88O25 ChemAxon inchi InChI=1S/C52H88O25/c1-20(19-69-46-41(65)37(61)34(58)29(15-53)71-46)8-11-52(68-5)21(2)33-28(77-52)13-25-23-7-6-22-12-27(26(57)14-51(22,4)24(23)9-10-50(25,33)3)70-47-43(67)40(64)44(32(18-56)74-47)75-49-45(39(63)36(60)31(17-55)73-49)76-48-42(66)38(62)35(59)30(16-54)72-48/h20-49,53-67H,6-19H2,1-5H3 ChemAxon inchikey CKNKYVMVZPUAOQ-UHFFFAOYSA-N ChemAxon polar_surface_area 395.75 ChemAxon refractivity 258.69 ChemAxon polarizability 118.53 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 25 ChemAxon donor_count 15 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 307978 Specdb::MsMs 307979 Specdb::MsMs 307980 Specdb::MsMs 352045 Specdb::MsMs 352046 Specdb::MsMs 352047 Specdb::MsMs 2808650 Specdb::MsMs 2808651 Specdb::MsMs 2808652 Specdb::MsMs 2900076 Specdb::MsMs 2900077 Specdb::MsMs 2900078 Specdb::NmrOneD 42722 Specdb::NmrOneD 42723 Specdb::NmrOneD 42724 Specdb::NmrOneD 42725 Specdb::NmrOneD 42726 Specdb::NmrOneD 42727 Specdb::NmrOneD 42728 Specdb::NmrOneD 42729 Specdb::NmrOneD 42730 Specdb::NmrOneD 42731 Specdb::NmrOneD 42732 Specdb::NmrOneD 42733 Specdb::NmrOneD 42734 Specdb::NmrOneD 42735 Specdb::NmrOneD 42736 Specdb::NmrOneD 42737 Specdb::NmrOneD 42738 Specdb::NmrOneD 42739 Specdb::NmrOneD 42740 Specdb::NmrOneD 42741 HMDB40665 #<Reference:0x000055ce331acc58> Fruits Unknown generic Green bell pepper Type 1 specific Capsicum annuum 4072 Herbs and Spices Unknown generic Italian sweet red pepper Type 1 specific Capsicum annuum 4072 Orange bell pepper Type 1 specific Capsicum annuum 4072 Red bell pepper Type 1 specific Capsicum annuum 4072 Yellow bell pepper Type 1 specific Capsicum annuum 4072