1.0 2010-04-08 22:10:18 UTC 2018-05-28 23:38:35 UTC FDB012685 Glucoconvallasaponin B Isolated from Convallaria majalis. Convallaria majalis is banned by the FDA from food use in the USA. Glucoconvallasaponin B C38H62O15 758.8899 758.408871314 2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-18'-[(3,4,5-trihydroxyoxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-14',17'-dioloxy}oxane-3,4,5-triol 2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-18'-[(3,4,5-trihydroxyoxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-14',17'-dioloxy}oxane-3,4,5-triol 16939-88-1 CC1C2C(CC3C4CCC5(OC6OCC(O)C(O)C6O)C(O)C(CC(O)C5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C38H62O15/c1-16-5-10-38(49-14-16)17(2)26-22(52-38)11-20-18-6-9-37(53-33-30(45)27(42)21(40)15-48-33)32(47)23(50-34-31(46)29(44)28(43)24(13-39)51-34)12-25(41)36(37,4)19(18)7-8-35(20,26)3/h16-34,39-47H,5-15H2,1-4H3 WTBJYOOHMFWKMY-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 1-hydroxysteroids Cyclitols and derivatives Hydrocarbon derivatives Ketals Monosaccharides O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Spirostanes and derivatives Tetrahydrofurans Triterpenoids 1-hydroxysteroid 4-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Cyclitol or derivatives Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketal Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Spirostane skeleton Steroidal saponin Tetrahydrofuran Triterpenoid logp -0.55 ALOGPS logs -2.77 ALOGPS solubility 1.30e+00 g/l ALOGPS melting_point Mp 221-222.5° logp -0.8 ChemAxon pka_strongest_acidic 11.89 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-18'-[(3,4,5-trihydroxyoxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-14',17'-dioloxy}oxane-3,4,5-triol ChemAxon average_mass 758.8899 ChemAxon mono_mass 758.408871314 ChemAxon smiles CC1C2C(CC3C4CCC5(OC6OCC(O)C(O)C6O)C(O)C(CC(O)C5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 ChemAxon formula C38H62O15 ChemAxon inchi InChI=1S/C38H62O15/c1-16-5-10-38(49-14-16)17(2)26-22(52-38)11-20-18-6-9-37(53-33-30(45)27(42)21(40)15-48-33)32(47)23(50-34-31(46)29(44)28(43)24(13-39)51-34)12-25(41)36(37,4)19(18)7-8-35(20,26)3/h16-34,39-47H,5-15H2,1-4H3 ChemAxon inchikey WTBJYOOHMFWKMY-UHFFFAOYSA-N ChemAxon polar_surface_area 237.45 ChemAxon refractivity 182.33 ChemAxon polarizability 81.4 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 15 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 781563 Specdb::CMs 781564 Specdb::CMs 781565 Specdb::CMs 781566 Specdb::CMs 781567 Specdb::CMs 781568 Specdb::CMs 781569 Specdb::CMs 781570 Specdb::CMs 781571 Specdb::CMs 781572 Specdb::CMs 781573 Specdb::CMs 781574 Specdb::CMs 781575 Specdb::CMs 781576 Specdb::CMs 781577 Specdb::CMs 781578 Specdb::CMs 781579 Specdb::CMs 781580 Specdb::MsMs 48993 Specdb::MsMs 48994 Specdb::MsMs 48995 Specdb::MsMs 166035 Specdb::MsMs 166036 Specdb::MsMs 166037 Specdb::MsMs 2678845 Specdb::MsMs 2678846 Specdb::MsMs 2678847 Specdb::MsMs 3030284 Specdb::MsMs 3030285 Specdb::MsMs 3030286 Specdb::NmrOneD 125798 Specdb::NmrOneD 125799 Specdb::NmrOneD 125800 Specdb::NmrOneD 125801 Specdb::NmrOneD 125802 Specdb::NmrOneD 125803 Specdb::NmrOneD 125804 Specdb::NmrOneD 125805 Specdb::NmrOneD 125806 Specdb::NmrOneD 125807 Specdb::NmrOneD 125808 Specdb::NmrOneD 125809 Specdb::NmrOneD 125810 Specdb::NmrOneD 125811 Specdb::NmrOneD 125812 Specdb::NmrOneD 125813 Specdb::NmrOneD 125814 Specdb::NmrOneD 125815 Specdb::NmrOneD 125816 Specdb::NmrOneD 125817 HMDB34327 #<Reference:0x000055ce30722cf8>