1.0 2010-04-08 22:08:08 UTC 2019-11-26 03:02:49 UTC FDB008566 Ampeloside Bf1 Constituent of Allium ampeloprasum (great-head garlic). Ampeloside Bf1 is found in onion-family vegetables. Ampeloside Bf1 C51H86O26 1115.2129 1114.540732924 16-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)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-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)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 118524-13-3 CC(CCC1(O)OC2CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(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/C51H86O26/c1-18(17-69-45-39(64)36(61)33(58)28(13-52)71-45)5-8-51(68)19(2)32-27(77-51)10-22-20-9-24(56)23-11-26(25(57)12-50(23,4)21(20)6-7-49(22,32)3)70-46-41(66)38(63)43(31(16-55)74-46)75-48-42(67)44(35(60)30(15-54)73-48)76-47-40(65)37(62)34(59)29(14-53)72-47/h18-48,52-68H,5-17H2,1-4H3 RPLNTGAJLNTPGI-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 Diterpene glycosides Diterpenoids Furostanes and derivatives Hemiacetals Hydrocarbon derivatives O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans 2-hydroxysteroid 22-hydroxysteroid 6-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 -1.68 ALOGPS logs -2.41 ALOGPS solubility 4.39e+00 g/l ALOGPS logp -5.3 ChemAxon pka_strongest_acidic 11.46 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 16-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)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 1115.2129 ChemAxon mono_mass 1114.540732924 ChemAxon smiles CC(CCC1(O)OC2CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(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 C51H86O26 ChemAxon inchi InChI=1S/C51H86O26/c1-18(17-69-45-39(64)36(61)33(58)28(13-52)71-45)5-8-51(68)19(2)32-27(77-51)10-22-20-9-24(56)23-11-26(25(57)12-50(23,4)21(20)6-7-49(22,32)3)70-46-41(66)38(63)43(31(16-55)74-46)75-48-42(67)44(35(60)30(15-54)73-48)76-47-40(65)37(62)34(59)29(14-53)72-47/h18-48,52-68H,5-17H2,1-4H3 ChemAxon inchikey RPLNTGAJLNTPGI-UHFFFAOYSA-N ChemAxon polar_surface_area 426.98 ChemAxon refractivity 255.53 ChemAxon polarizability 117.05 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 26 ChemAxon donor_count 17 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 50688 Specdb::MsMs 50689 Specdb::MsMs 50690 Specdb::MsMs 113361 Specdb::MsMs 113362 Specdb::MsMs 113363 Specdb::MsMs 2682738 Specdb::MsMs 2682739 Specdb::MsMs 2682740 Specdb::MsMs 3022647 Specdb::MsMs 3022648 Specdb::MsMs 3022649 Specdb::NmrOneD 20102 Specdb::NmrOneD 20103 Specdb::NmrOneD 20104 Specdb::NmrOneD 20105 Specdb::NmrOneD 20106 Specdb::NmrOneD 20107 Specdb::NmrOneD 20108 Specdb::NmrOneD 20109 Specdb::NmrOneD 20110 Specdb::NmrOneD 20111 Specdb::NmrOneD 20112 Specdb::NmrOneD 20113 Specdb::NmrOneD 20114 Specdb::NmrOneD 20115 Specdb::NmrOneD 20116 Specdb::NmrOneD 20117 Specdb::NmrOneD 20118 Specdb::NmrOneD 20119 Specdb::NmrOneD 20120 Specdb::NmrOneD 20121 HMDB31881 #<Reference:0x000055ce31ebc878> 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