1.0 2010-04-08 22:09:55 UTC 2025-11-18 23:32:33 UTC FDB011966 Nuatigenin 3-[rhamnosyl-(1->2)-glucoside] Constituent of Allium vineale (wild garlic). Nuatigenin 3-[rhamnosyl-(1->2)-glucoside] is found in milk and milk products. Nuatigenin 3-[rhamnosyl-(1->2)-glucoside] Nuatigenin 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] C39H62O13 738.9018 738.41904207 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 113561-09-4 CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)(CO)O1 InChI=1S/C39H62O13/c1-18-27-25(51-39(18)13-12-36(3,17-41)52-39)15-24-22-7-6-20-14-21(8-10-37(20,4)23(22)9-11-38(24,27)5)48-35-33(31(45)29(43)26(16-40)49-35)50-34-32(46)30(44)28(42)19(2)47-34/h6,18-19,21-35,40-46H,7-17H2,1-5H3 LUZAIMOWRZWFAK-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 Delta-5-steroids Disaccharides Furospirostanes and derivatives Hydrocarbon derivatives Ketals O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Spirostanes and derivatives Tetrahydrofurans Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Delta-5-steroid Disaccharide Furospirostane-skeleton Glycosyl compound Hydrocarbon derivative 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 1.47 ALOGPS logs -3.66 ALOGPS solubility 1.63e-01 g/l ALOGPS logp 1.27 ChemAxon pka_strongest_acidic 12.1 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]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(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)(CO)O1 ChemAxon formula C39H62O13 ChemAxon inchi InChI=1S/C39H62O13/c1-18-27-25(51-39(18)13-12-36(3,17-41)52-39)15-24-22-7-6-20-14-21(8-10-37(20,4)23(22)9-11-38(24,27)5)48-35-33(31(45)29(43)26(16-40)49-35)50-34-32(46)30(44)28(42)19(2)47-34/h6,18-19,21-35,40-46H,7-17H2,1-5H3 ChemAxon inchikey LUZAIMOWRZWFAK-UHFFFAOYSA-N ChemAxon polar_surface_area 196.99 ChemAxon refractivity 185.08 ChemAxon polarizability 81.45 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 90870 Specdb::MsMs 90871 Specdb::MsMs 90872 Specdb::MsMs 154134 Specdb::MsMs 154135 Specdb::MsMs 154136 Specdb::MsMs 2803321 Specdb::MsMs 2803322 Specdb::MsMs 2803323 Specdb::MsMs 2879465 Specdb::MsMs 2879466 Specdb::MsMs 2879467 Specdb::CMs 768730 Specdb::CMs 768731 Specdb::CMs 768732 Specdb::CMs 768733 Specdb::CMs 768734 Specdb::CMs 768735 Specdb::CMs 768736 Specdb::CMs 768737 Specdb::CMs 768738 Specdb::CMs 768739 Specdb::CMs 768740 Specdb::CMs 768741 Specdb::CMs 768742 Specdb::CMs 768743 Specdb::CMs 768744 Specdb::CMs 768745 Specdb::CMs 768746 Specdb::CMs 768747 Specdb::CMs 768748 Specdb::CMs 768749 Specdb::CMs 768750 Specdb::CMs 768751 Specdb::CMs 768752 Specdb::CMs 768753 Specdb::CMs 768754 HMDB33803 #<Reference:0x000055ce30e7f2f8> Milk and milk products Unknown generic