1.0 2010-04-08 22:15:12 UTC 2019-11-26 03:19:19 UTC FDB020702 Protodegalactotigonin Constituent of Capsicum annuum. Protodegalactotigonin is found in many foods, some of which are green bell pepper, orange bell pepper, italian sweet red pepper, and yellow bell pepper. Protodegalactotigonin C56H94O28 1215.3288 1214.593162424 2-({2-[(4,5-dihydroxy-6-{[6-hydroxy-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}-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 2-({2-[(4,5-dihydroxy-6-{[6-hydroxy-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}-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 126643-25-2 CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C56H94O28/c1-21(19-74-49-43(70)39(66)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-51-45(72)41(68)46(33(18-60)80-51)81-53-48(83-52-44(71)40(67)37(64)31(16-58)78-52)47(38(65)32(17-59)79-53)82-50-42(69)35(62)28(61)20-75-50/h21-53,57-73H,5-20H2,1-4H3 FJLUJBDSFBGOPL-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 Diterpene glycosides Diterpenoids Furostanes and derivatives Hemiacetals Hydrocarbon derivatives Hydroxysteroids O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans 22-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside 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 -1.06 ALOGPS logs -2.67 ALOGPS solubility 2.63e+00 g/l ALOGPS logp -4.1 ChemAxon pka_strongest_acidic 11.46 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-({2-[(4,5-dihydroxy-6-{[6-hydroxy-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}-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 1215.3288 ChemAxon mono_mass 1214.593162424 ChemAxon smiles CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O ChemAxon formula C56H94O28 ChemAxon inchi InChI=1S/C56H94O28/c1-21(19-74-49-43(70)39(66)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-51-45(72)41(68)46(33(18-60)80-51)81-53-48(83-52-44(71)40(67)37(64)31(16-58)78-52)47(38(65)32(17-59)79-53)82-50-42(69)35(62)28(61)20-75-50/h21-53,57-73H,5-20H2,1-4H3 ChemAxon inchikey FJLUJBDSFBGOPL-UHFFFAOYSA-N ChemAxon polar_surface_area 445.44 ChemAxon refractivity 279.03 ChemAxon polarizability 127.88 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 28 ChemAxon donor_count 17 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 43902 Specdb::NmrOneD 43903 Specdb::NmrOneD 43904 Specdb::NmrOneD 43905 Specdb::NmrOneD 43906 Specdb::NmrOneD 43907 Specdb::NmrOneD 43908 Specdb::NmrOneD 43909 Specdb::NmrOneD 43910 Specdb::NmrOneD 43911 Specdb::NmrOneD 43912 Specdb::NmrOneD 43913 Specdb::NmrOneD 43914 Specdb::NmrOneD 43915 Specdb::NmrOneD 43916 Specdb::NmrOneD 43917 Specdb::NmrOneD 43918 Specdb::NmrOneD 43919 Specdb::NmrOneD 43920 Specdb::NmrOneD 43921 Specdb::MsMs 7724 Specdb::MsMs 7725 Specdb::MsMs 7726 Specdb::MsMs 8780 Specdb::MsMs 8781 Specdb::MsMs 8782 Specdb::MsMs 14396 Specdb::MsMs 14397 Specdb::MsMs 14398 Specdb::MsMs 15452 Specdb::MsMs 15453 Specdb::MsMs 15454 Specdb::MsMs 2836242 Specdb::MsMs 2836243 Specdb::MsMs 2836244 Specdb::MsMs 2872130 Specdb::MsMs 2872131 Specdb::MsMs 2872132 HMDB40872 #<Reference:0x000055ce315faa28> Fruits Unknown generic Green bell pepper Type 1 specific Capsicum annuum 4072 Green vegetables 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 Soft-necked garlic Type 1 specific Allium sativum L. var. sativum 4682 Yellow bell pepper Type 1 specific Capsicum annuum 4072