1.0 2010-04-08 22:13:45 UTC 2019-11-26 03:16:14 UTC FDB018498 Fistuloside B Constituent of Allium fistulosum (Welsh onion). Fistuloside B is found in onion-family vegetables. 3-(3,5-Difluorophenyl)-2-(2-pyridinyl)acrylonitrile Fistuloside B C45H72O18 901.0424 900.4718655 2-{[3-hydroxy-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}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 2-{[3-hydroxy-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}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 142287-77-2 CC1C2C(CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C45H72O18/c1-18-8-11-45(56-17-18)19(2)30-27(63-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)58-42-39(62-40-36(54)34(52)31(49)20(3)57-40)38(33(51)29(16-47)60-42)61-41-37(55)35(53)32(50)28(15-46)59-41/h6,18-20,22-42,46-55H,7-17H2,1-5H3 HCWNBMHHBWNUPV-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 0.06 ALOGPS logs -3.05 ALOGPS solubility 8.10e-01 g/l ALOGPS logp -0.41 ChemAxon pka_strongest_acidic 11.88 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 2-{[3-hydroxy-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}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 901.0424 ChemAxon mono_mass 900.4718655 ChemAxon smiles CC1C2C(CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 ChemAxon formula C45H72O18 ChemAxon inchi InChI=1S/C45H72O18/c1-18-8-11-45(56-17-18)19(2)30-27(63-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)58-42-39(62-40-36(54)34(52)31(49)20(3)57-40)38(33(51)29(16-47)60-42)61-41-37(55)35(53)32(50)28(15-46)59-41/h6,18-20,22-42,46-55H,7-17H2,1-5H3 ChemAxon inchikey HCWNBMHHBWNUPV-UHFFFAOYSA-N ChemAxon polar_surface_area 276.14 ChemAxon refractivity 217.32 ChemAxon polarizability 95.96 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 18 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 62697 Specdb::MsMs 62698 Specdb::MsMs 62699 Specdb::MsMs 119478 Specdb::MsMs 119479 Specdb::MsMs 119480 Specdb::MsMs 2396847 Specdb::MsMs 2396848 Specdb::MsMs 2396849 Specdb::MsMs 2542361 Specdb::MsMs 2542362 Specdb::MsMs 2542363 Specdb::NmrOneD 30622 Specdb::NmrOneD 30623 Specdb::NmrOneD 30624 Specdb::NmrOneD 30625 Specdb::NmrOneD 30626 Specdb::NmrOneD 30627 Specdb::NmrOneD 30628 Specdb::NmrOneD 30629 Specdb::NmrOneD 30630 Specdb::NmrOneD 30631 Specdb::NmrOneD 30632 Specdb::NmrOneD 30633 Specdb::NmrOneD 30634 Specdb::NmrOneD 30635 Specdb::NmrOneD 30636 Specdb::NmrOneD 30637 Specdb::NmrOneD 30638 Specdb::NmrOneD 30639 Specdb::NmrOneD 30640 Specdb::NmrOneD 30641 HMDB39004 #<Reference:0x000055ce33506660> 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