1.0 2010-04-08 22:11:07 UTC 2019-11-26 03:09:37 UTC FDB014171 (3b,5a,6b,22a,25R)-Furostane-22-methoxy-3,6,26-triol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside Constituent of Allium ampeloprasum (great-head garlic). (3b,5a,6b,22a,25R)-Furostane-22-methoxy-3,6,26-triol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside is found in onion-family vegetables. (3b,5a,6b,22a,25R)-Furostane-22-methoxy-3,6,26-triol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside (3b,5a,6b,22a,25R)-Furostane-22-methoxy-3,6,26-triol 3-O-[b-D-glucopyranosyl-(1->2)-[b-D-xylopyranosyl-(1->3)]-b-D-glucopyranosyl-(1->4)-b-D-galactopyranoside] 26-O-b-D-glucopyranoside C57H96O29 1245.3547 1244.60372711 2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-19-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-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-19-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 256642-48-5 COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(O)C5CC(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 InChI=1S/C57H96O29/c1-21(19-76-50-44(72)40(68)37(65)31(15-58)79-50)6-11-57(75-5)22(2)35-30(86-57)14-26-24-13-28(62)27-12-23(7-9-55(27,3)25(24)8-10-56(26,35)4)78-52-46(74)42(70)47(34(18-61)82-52)83-54-49(85-53-45(73)41(69)38(66)32(16-59)80-53)48(39(67)33(17-60)81-54)84-51-43(71)36(64)29(63)20-77-51/h21-54,58-74H,6-20H2,1-5H3 WXRWBINXCITVLG-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 6-hydroxysteroids Alkyl glycosides Cyclic alcohols and derivatives Diterpene glycosides Diterpenoids Furostanes and derivatives Hydrocarbon derivatives Ketals O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans 6-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 -1.31 ALOGPS logs -2.59 ALOGPS solubility 3.21e+00 g/l ALOGPS logp -4.7 ChemAxon pka_strongest_acidic 11.68 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-19-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 1245.3547 ChemAxon mono_mass 1244.60372711 ChemAxon smiles COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(O)C5CC(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 ChemAxon formula C57H96O29 ChemAxon inchi InChI=1S/C57H96O29/c1-21(19-76-50-44(72)40(68)37(65)31(15-58)79-50)6-11-57(75-5)22(2)35-30(86-57)14-26-24-13-28(62)27-12-23(7-9-55(27,3)25(24)8-10-56(26,35)4)78-52-46(74)42(70)47(34(18-61)82-52)83-54-49(85-53-45(73)41(69)38(66)32(16-59)80-53)48(39(67)33(17-60)81-54)84-51-43(71)36(64)29(63)20-77-51/h21-54,58-74H,6-20H2,1-5H3 ChemAxon inchikey WXRWBINXCITVLG-UHFFFAOYSA-N ChemAxon polar_surface_area 454.67 ChemAxon refractivity 285.37 ChemAxon polarizability 130.26 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 29 ChemAxon donor_count 17 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 131838 Specdb::NmrOneD 131839 Specdb::NmrOneD 131840 Specdb::NmrOneD 131841 Specdb::NmrOneD 131842 Specdb::NmrOneD 131843 Specdb::NmrOneD 131844 Specdb::NmrOneD 131845 Specdb::NmrOneD 131846 Specdb::NmrOneD 131847 Specdb::NmrOneD 131848 Specdb::NmrOneD 131849 Specdb::NmrOneD 131850 Specdb::NmrOneD 131851 Specdb::NmrOneD 131852 Specdb::NmrOneD 131853 Specdb::NmrOneD 131854 Specdb::NmrOneD 131855 Specdb::NmrOneD 131856 Specdb::NmrOneD 131857 Specdb::MsMs 92751 Specdb::MsMs 92752 Specdb::MsMs 92753 Specdb::MsMs 156426 Specdb::MsMs 156427 Specdb::MsMs 156428 Specdb::MsMs 2463993 Specdb::MsMs 2463994 Specdb::MsMs 2463995 Specdb::MsMs 2501828 Specdb::MsMs 2501829 Specdb::MsMs 2501830 HMDB35485 #<Reference:0x000055ce3185bda8> Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Welsh onion Type 1 specific Allium fistulosum 35875