1.0 2010-04-08 22:08:08 UTC 2019-11-26 03:02:49 UTC FDB008565 Ampeloside Bf2 Isolated from Allium ampeloprasum (great-head garlic). Ampeloside Bf2 is found in onion-family vegetables. Ampeloside Bf2 C45H76O21 953.0723 952.487909494 16-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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]icosane-6,15,19-triol 16-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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]icosane-6,15,19-triol 118543-10-5 CC(CCC1(O)OC2CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C45H76O21/c1-17(16-60-40-36(56)33(53)31(51)27(13-46)62-40)5-8-45(59)18(2)30-26(66-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)61-41-38(58)35(55)39(29(15-48)64-41)65-42-37(57)34(54)32(52)28(14-47)63-42/h17-42,46-59H,5-16H2,1-4H3 UTRJXEOCVQXSFY-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 Acetals Alkyl glycosides Cyclic alcohols and derivatives Disaccharides Diterpene glycosides Diterpenoids Fatty acyl glycosides of mono- and disaccharides Furostanes and derivatives Hemiacetals Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans 2-hydroxysteroid 22-hydroxysteroid 6-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Cyclic alcohol Disaccharide Diterpene glycoside Diterpenoid Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Furostane-skeleton Glycosyl compound Hemiacetal Hydrocarbon derivative Hydroxysteroid O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal saponin Terpene glycoside Tetrahydrofuran logp -1.70 ALOGPS logs -2.73 ALOGPS solubility 1.79e+00 g/l ALOGPS logp -3.5 ChemAxon pka_strongest_acidic 11.51 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 16-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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]icosane-6,15,19-triol ChemAxon average_mass 953.0723 ChemAxon mono_mass 952.487909494 ChemAxon smiles CC(CCC1(O)OC2CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O ChemAxon formula C45H76O21 ChemAxon inchi InChI=1S/C45H76O21/c1-17(16-60-40-36(56)33(53)31(51)27(13-46)62-40)5-8-45(59)18(2)30-26(66-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)61-41-38(58)35(55)39(29(15-48)64-41)65-42-37(57)34(54)32(52)28(14-47)63-42/h17-42,46-59H,5-16H2,1-4H3 ChemAxon inchikey UTRJXEOCVQXSFY-UHFFFAOYSA-N ChemAxon polar_surface_area 347.83 ChemAxon refractivity 223.12 ChemAxon polarizability 101.11 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 21 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 83307 Specdb::MsMs 83308 Specdb::MsMs 83309 Specdb::MsMs 144888 Specdb::MsMs 144889 Specdb::MsMs 144890 Specdb::MsMs 2406062 Specdb::MsMs 2406063 Specdb::MsMs 2406064 Specdb::MsMs 2529792 Specdb::MsMs 2529793 Specdb::MsMs 2529794 Specdb::NmrOneD 165949 Specdb::NmrOneD 165950 Specdb::NmrOneD 165951 Specdb::NmrOneD 165952 Specdb::NmrOneD 165953 Specdb::NmrOneD 165954 Specdb::NmrOneD 165955 Specdb::NmrOneD 165956 Specdb::NmrOneD 165957 Specdb::NmrOneD 165958 Specdb::NmrOneD 165959 Specdb::NmrOneD 165960 Specdb::NmrOneD 165961 Specdb::NmrOneD 165962 Specdb::NmrOneD 165963 Specdb::NmrOneD 165964 Specdb::NmrOneD 165965 Specdb::NmrOneD 165966 Specdb::NmrOneD 165967 Specdb::NmrOneD 165968 HMDB31880 #<Reference:0x000055ce306456c8> 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