1.0 2010-04-08 22:10:07 UTC 2019-11-26 03:06:36 UTC FDB012341 Capsicoside A Constituent of the roots and seeds of Capsicum annuum variety conides and Capsicum annuum variety fasciculatum. Capsicoside A is found in many foods, some of which are orange bell pepper, fruits, herbs and spices, and italian sweet red pepper. Capsicoside Capsicoside A C63H106O35 1423.4947 1422.651465162 2-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-[(6-{[6,15-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-[(6-{[6,15-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 54999-56-3 CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3 MFHFOWCCIUBMFM-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 Acetals Alkyl glycosides Cyclic alcohols and derivatives Diterpene glycosides Diterpenoids Furostanes and derivatives Hemiacetals Hydrocarbon derivatives Hydroxysteroids O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans 2-hydroxysteroid 22-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Cyclic alcohol Diterpene glycoside Diterpenoid Fatty acyl Fatty acyl glycoside Furostane-skeleton Glycosyl compound Hemiacetal Hydrocarbon derivative Hydroxysteroid O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal saponin Terpene glycoside Tetrahydrofuran logp -1.72 ALOGPS logs -1.91 ALOGPS solubility 1.77e+01 g/l ALOGPS logp -7.5 ChemAxon pka_strongest_acidic 11.42 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-[(6-{[6,15-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 1423.4947 ChemAxon mono_mass 1422.651465162 ChemAxon smiles CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O ChemAxon formula C63H106O35 ChemAxon inchi InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3 ChemAxon inchikey MFHFOWCCIUBMFM-UHFFFAOYSA-N ChemAxon polar_surface_area 565.05 ChemAxon refractivity 318.77 ChemAxon polarizability 146.36 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 35 ChemAxon donor_count 22 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 73743 Specdb::MsMs 73744 Specdb::MsMs 73745 Specdb::MsMs 132972 Specdb::MsMs 132973 Specdb::MsMs 132974 Specdb::MsMs 2348693 Specdb::MsMs 2348694 Specdb::MsMs 2348695 Specdb::MsMs 2586517 Specdb::MsMs 2586518 Specdb::MsMs 2586519 Specdb::NmrOneD 124358 Specdb::NmrOneD 124359 Specdb::NmrOneD 124360 Specdb::NmrOneD 124361 Specdb::NmrOneD 124362 Specdb::NmrOneD 124363 Specdb::NmrOneD 124364 Specdb::NmrOneD 124365 Specdb::NmrOneD 124366 Specdb::NmrOneD 124367 Specdb::NmrOneD 124368 Specdb::NmrOneD 124369 Specdb::NmrOneD 124370 Specdb::NmrOneD 124371 Specdb::NmrOneD 124372 Specdb::NmrOneD 124373 Specdb::NmrOneD 124374 Specdb::NmrOneD 124375 Specdb::NmrOneD 124376 Specdb::NmrOneD 124377 HMDB34082 #<Reference:0x000055ce3059a2c8> 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