1.0 2010-04-08 22:05:47 UTC 2019-11-26 02:59:11 UTC FDB003420 Capsicosin Constituent of Capsicum annuum root. Capsicosin is found in many foods, some of which are green bell pepper, fruits, herbs and spices, and red bell pepper. Capsicosin C57H94O29 1243.3389 1242.588077046 2-({2-[(6-{[3,5-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-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 2-({2-[(6-{[3,5-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-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 54963-35-8 CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(OC8OC(CO)C(O)C(OC9OC(CO)C(O)C(O)C9O)C8OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C57H94O29/c1-20-7-10-57(75-19-20)21(2)34-28(86-57)12-25-23-6-5-22-11-27(26(63)13-56(22,4)24(23)8-9-55(25,34)3)76-53-45(74)47(37(66)31(16-60)79-53)83-52-44(73)41(70)46(33(18-62)81-52)82-54-49(85-51-43(72)40(69)36(65)30(15-59)78-51)48(38(67)32(17-61)80-54)84-50-42(71)39(68)35(64)29(14-58)77-50/h20-54,58-74H,5-19H2,1-4H3 RZWGPDBWOSUYCQ-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 O-glycosyl compounds Oligosaccharides 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 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 -1.02 ALOGPS logs -2.10 ALOGPS solubility 9.88e+00 g/l ALOGPS melting_point Mp 285-290° dec. logp -4.6 ChemAxon pka_strongest_acidic 11.68 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-({2-[(6-{[3,5-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-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 1243.3389 ChemAxon mono_mass 1242.588077046 ChemAxon smiles CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(OC8OC(CO)C(O)C(OC9OC(CO)C(O)C(O)C9O)C8OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 ChemAxon formula C57H94O29 ChemAxon inchi InChI=1S/C57H94O29/c1-20-7-10-57(75-19-20)21(2)34-28(86-57)12-25-23-6-5-22-11-27(26(63)13-56(22,4)24(23)8-9-55(25,34)3)76-53-45(74)47(37(66)31(16-60)79-53)83-52-44(73)41(70)46(33(18-62)81-52)82-54-49(85-51-43(72)40(69)36(65)30(15-59)78-51)48(38(67)32(17-61)80-54)84-50-42(71)39(68)35(64)29(14-58)77-50/h20-54,58-74H,5-19H2,1-4H3 ChemAxon inchikey RZWGPDBWOSUYCQ-UHFFFAOYSA-N ChemAxon polar_surface_area 454.67 ChemAxon refractivity 282.84 ChemAxon polarizability 128.66 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 29 ChemAxon donor_count 17 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 43113 Specdb::MsMs 43114 Specdb::MsMs 43115 Specdb::MsMs 168639 Specdb::MsMs 168640 Specdb::MsMs 168641 Specdb::MsMs 2308443 Specdb::MsMs 2308444 Specdb::MsMs 2308445 Specdb::MsMs 2654069 Specdb::MsMs 2654070 Specdb::MsMs 2654071 Specdb::NmrOneD 163649 Specdb::NmrOneD 163650 Specdb::NmrOneD 163651 Specdb::NmrOneD 163652 Specdb::NmrOneD 163653 Specdb::NmrOneD 163654 Specdb::NmrOneD 163655 Specdb::NmrOneD 163656 Specdb::NmrOneD 163657 Specdb::NmrOneD 163658 Specdb::NmrOneD 163659 Specdb::NmrOneD 163660 Specdb::NmrOneD 163661 Specdb::NmrOneD 163662 Specdb::NmrOneD 163663 Specdb::NmrOneD 163664 Specdb::NmrOneD 163665 Specdb::NmrOneD 163666 Specdb::NmrOneD 163667 Specdb::NmrOneD 163668 HMDB31354 #<Reference:0x000055ce326d64c8> 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 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