1.0 2010-04-08 22:13:45 UTC 2019-11-26 03:16:14 UTC FDB018501 Fistuloside C Constituent of Allium fistulosum (Welsh onion). Fistuloside C is found in onion-family vegetables. Fistuloside C C45H72O19 917.0418 916.466780122 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-15'-oloxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-15'-oloxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 142293-74-1 CC1C2C(CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-36(55)34(53)38(29(16-48)61-40)62-42-37(56)39(32(51)28(15-47)60-42)63-41-35(54)33(52)31(50)27(14-46)59-41/h5,18-19,21-42,46-56H,6-17H2,1-4H3 DNDKMGVAVSZIHV-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 Cyclic alcohols and derivatives Delta-5-steroids Hydrocarbon derivatives Hydroxysteroids Ketals O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Spirostanes and derivatives Tetrahydrofurans Triterpenoids 2-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Delta-5-steroid Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketal O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Spirostane skeleton Steroidal saponin Tetrahydrofuran Triterpenoid logp -0.45 ALOGPS logs -2.97 ALOGPS solubility 9.79e-01 g/l ALOGPS melting_point Mp 230-233° logp -1.5 ChemAxon pka_strongest_acidic 11.77 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-15'-oloxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 917.0418 ChemAxon mono_mass 916.466780122 ChemAxon smiles CC1C2C(CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 ChemAxon formula C45H72O19 ChemAxon inchi InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-36(55)34(53)38(29(16-48)61-40)62-42-37(56)39(32(51)28(15-47)60-42)63-41-35(54)33(52)31(50)27(14-46)59-41/h5,18-19,21-42,46-56H,6-17H2,1-4H3 ChemAxon inchikey DNDKMGVAVSZIHV-UHFFFAOYSA-N ChemAxon polar_surface_area 296.37 ChemAxon refractivity 218.87 ChemAxon polarizability 98.08 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 19 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 30662 Specdb::NmrOneD 30663 Specdb::NmrOneD 30664 Specdb::NmrOneD 30665 Specdb::NmrOneD 30666 Specdb::NmrOneD 30667 Specdb::NmrOneD 30668 Specdb::NmrOneD 30669 Specdb::NmrOneD 30670 Specdb::NmrOneD 30671 Specdb::NmrOneD 30672 Specdb::NmrOneD 30673 Specdb::NmrOneD 30674 Specdb::NmrOneD 30675 Specdb::NmrOneD 30676 Specdb::NmrOneD 30677 Specdb::NmrOneD 30678 Specdb::NmrOneD 30679 Specdb::NmrOneD 30680 Specdb::NmrOneD 30681 Specdb::MsMs 98298 Specdb::MsMs 98299 Specdb::MsMs 98300 Specdb::MsMs 163194 Specdb::MsMs 163195 Specdb::MsMs 163196 Specdb::MsMs 2845292 Specdb::MsMs 2845293 Specdb::MsMs 2845294 Specdb::MsMs 2861182 Specdb::MsMs 2861183 Specdb::MsMs 2861184 HMDB39007 #<Reference:0x000055ce30e27800> 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