1.0 2010-04-08 22:11:07 UTC 2025-11-19 00:44:19 UTC FDB014174 (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] Constituent of Allium tuberosum (Chinese chives). (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] is found in onion-family vegetables. (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] (3b,5b,6a,25S)-Spirostane-3,5,6-triol 3-[a-L-rhamnosyl-(1->4)-b-D-glucoside] (3b,5b,6a,25S)-Spirostane-3,5,6-triol 3-O-[a-L-rhamnopyranosyl-(1->4)-b-D-glucopyranoside] C39H64O14 756.9171 756.429606756 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]icosane]-18',19'-dioloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 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]icosane]-18',19'-dioloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 265092-98-6 CC1C2C(CC3C4CC(O)C5(O)CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C39H64O14/c1-17-6-11-39(48-16-17)18(2)27-24(53-39)13-23-21-12-26(41)38(47)14-20(7-10-37(38,5)22(21)8-9-36(23,27)4)50-35-32(46)30(44)33(25(15-40)51-35)52-34-31(45)29(43)28(42)19(3)49-34/h17-35,40-47H,6-16H2,1-5H3 GBRQGKIXYHHYOW-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 Cyclic alcohols and derivatives Disaccharides Hydrocarbon derivatives Ketals O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Spirostanes and derivatives Tertiary alcohols Tetrahydrofurans Triterpenoids 5-hydroxysteroid 6-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol 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 Tertiary alcohol Tetrahydrofuran Triterpenoid logp 0.40 ALOGPS logs -3.19 ALOGPS solubility 4.86e-01 g/l ALOGPS logp 0.53 ChemAxon pka_strongest_acidic 11.93 ChemAxon pka_strongest_basic -3 ChemAxon iupac 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]icosane]-18',19'-dioloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol ChemAxon average_mass 756.9171 ChemAxon mono_mass 756.429606756 ChemAxon smiles CC1C2C(CC3C4CC(O)C5(O)CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 ChemAxon formula C39H64O14 ChemAxon inchi InChI=1S/C39H64O14/c1-17-6-11-39(48-16-17)18(2)27-24(53-39)13-23-21-12-26(41)38(47)14-20(7-10-37(38,5)22(21)8-9-36(23,27)4)50-35-32(46)30(44)33(25(15-40)51-35)52-34-31(45)29(43)28(42)19(3)49-34/h17-35,40-47H,6-16H2,1-5H3 ChemAxon inchikey GBRQGKIXYHHYOW-UHFFFAOYSA-N ChemAxon polar_surface_area 217.22 ChemAxon refractivity 185.54 ChemAxon polarizability 82.95 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 11051 Specdb::MsMs 11052 Specdb::MsMs 11053 Specdb::MsMs 17723 Specdb::MsMs 17724 Specdb::MsMs 17725 Specdb::MsMs 2403515 Specdb::MsMs 2403516 Specdb::MsMs 2403517 Specdb::MsMs 2535578 Specdb::MsMs 2535579 Specdb::MsMs 2535580 Specdb::CMs 781255 Specdb::CMs 781256 Specdb::CMs 781257 Specdb::CMs 781258 Specdb::CMs 781259 Specdb::CMs 781260 Specdb::CMs 781261 Specdb::CMs 781262 Specdb::CMs 781263 Specdb::CMs 781264 Specdb::CMs 781265 Specdb::CMs 781266 Specdb::CMs 781267 Specdb::CMs 781268 Specdb::CMs 781269 Specdb::CMs 781270 HMDB35488 #<Reference:0x000055ce32acf6d8> 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