1.0 2010-04-08 22:13:45 UTC 2019-11-26 03:16:14 UTC FDB018497 Fistuloside A Constituent of Allium fistulosum (Welsh onion). Fistuloside A is found in onion-family vegetables. Fistuloside A C39H62O13 738.9018 738.41904207 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{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}-6-methyloxane-3,4,5-triol 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{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}-6-methyloxane-3,4,5-triol 139606-31-8 CC1C2C(CC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C39H62O13/c1-17-8-11-39(47-16-17)18(2)28-26(52-39)13-23-21-7-6-20-12-25(24(41)14-38(20,5)22(21)9-10-37(23,28)4)49-36-34(32(45)30(43)27(15-40)50-36)51-35-33(46)31(44)29(42)19(3)48-35/h6,17-19,21-36,40-46H,7-16H2,1-5H3 JLHNRUIVXOGFRP-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 Disaccharides Hydrocarbon derivatives Hydroxysteroids Ketals O-glycosyl compounds 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 Disaccharide Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketal O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Spirostane skeleton Steroidal saponin Tetrahydrofuran Triterpenoid logp 1.18 ALOGPS logs -3.50 ALOGPS solubility 2.34e-01 g/l ALOGPS melting_point Mp 238-240° logp 1.36 ChemAxon pka_strongest_acidic 12.1 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{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}-6-methyloxane-3,4,5-triol ChemAxon average_mass 738.9018 ChemAxon mono_mass 738.41904207 ChemAxon smiles CC1C2C(CC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 ChemAxon formula C39H62O13 ChemAxon inchi InChI=1S/C39H62O13/c1-17-8-11-39(47-16-17)18(2)28-26(52-39)13-23-21-7-6-20-12-25(24(41)14-38(20,5)22(21)9-10-37(23,28)4)49-36-34(32(45)30(43)27(15-40)50-36)51-35-33(46)31(44)29(42)19(3)48-35/h6,17-19,21-36,40-46H,7-16H2,1-5H3 ChemAxon inchikey JLHNRUIVXOGFRP-UHFFFAOYSA-N ChemAxon polar_surface_area 196.99 ChemAxon refractivity 184.91 ChemAxon polarizability 81.91 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 768809 Specdb::CMs 768810 Specdb::CMs 768811 Specdb::CMs 768812 Specdb::CMs 768813 Specdb::CMs 768814 Specdb::CMs 768815 Specdb::CMs 768816 Specdb::CMs 768817 Specdb::CMs 768818 Specdb::CMs 768819 Specdb::CMs 768820 Specdb::CMs 768821 Specdb::CMs 768822 Specdb::CMs 768823 Specdb::CMs 768824 Specdb::CMs 768825 Specdb::CMs 768826 Specdb::CMs 768827 Specdb::CMs 768828 Specdb::CMs 768829 Specdb::CMs 768830 Specdb::CMs 768831 Specdb::CMs 768832 Specdb::CMs 768833 Specdb::MsMs 102264 Specdb::MsMs 102265 Specdb::MsMs 102266 Specdb::MsMs 168051 Specdb::MsMs 168052 Specdb::MsMs 168053 Specdb::MsMs 2417041 Specdb::MsMs 2417042 Specdb::MsMs 2417043 Specdb::MsMs 2549167 Specdb::MsMs 2549168 Specdb::MsMs 2549169 HMDB39003 #<Reference:0x000055ce30496ac0> 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