1.02010-04-08 22:04:32 UTC2019-11-26 02:54:39 UTCFDB000361NuatigeninNuatigenin belongs to furospirostanes and derivatives class of compounds. Those are heterocyclic steroids containing a furospirostane moiety, which a skeleton characterized by the presence of a 1,6-dioxaspiro[4.4]nonane ring system and an androstane moiety. Nuatigenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Nuatigenin can be found in oat, which makes nuatigenin a potential biomarker for the consumption of this food product. (20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol22S,25S-Epoxyfurost-5-ene-3b,26-diolC27H42O4430.62430.3083098325-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-ol5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-ol6811-35-4CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)(CO)O1InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3NELZMZLNTYWIPD-UHFFFAOYSA-N belongs to the class of organic compounds known as furospirostanes and derivatives. These are heterocyclic steroids containing a furospirostane moiety, which a skeleton characterized by the presence of a 1,6-dioxaspiro[4.4]nonane ring system and an androstane moiety.Furospirostanes and derivativesOrganic compoundsLipids and lipid-like moleculesSteroids and steroid derivativesFurospirostanes and derivativesAliphatic heteropolycyclic compounds3-hydroxy delta-5-steroidsCyclic alcohols and derivativesDelta-5-steroidsHydrocarbon derivativesKetalsOxacyclic compoundsPrimary alcoholsSecondary alcoholsSpirostanes and derivativesTetrahydrofuransTriterpenoids3-hydroxy-delta-5-steroid3-hydroxysteroidAcetalAlcoholAliphatic heteropolycyclic compoundCyclic alcoholDelta-5-steroidFurospirostane-skeletonHydrocarbon derivativeHydroxysteroidKetalOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePrimary alcoholSecondary alcoholSpirostane skeletonTetrahydrofuranTriterpenoida small moleculelogp3.20logs-4.98solubility4.54e-03 g/llogp3.77pka_strongest_acidic14.37pka_strongest_basic-1.4iupac5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-olaverage_mass430.62mono_mass430.308309832smilesCC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)(CO)O1formulaC27H42O4inchiInChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3inchikeyNELZMZLNTYWIPD-UHFFFAOYSA-Npolar_surface_area58.92refractivity121.79polarizability51.49rotatable_bond_count1acceptor_count4donor_count2physiological_charge0formal_charge0Specdb::MsMs77967Specdb::MsMs77968Specdb::MsMs77969Specdb::MsMs138210Specdb::MsMs138211Specdb::MsMs138212Specdb::MsMs3597130Specdb::MsMs3597131Specdb::MsMs3597132Specdb::MsMs3598259Specdb::MsMs3598260Specdb::MsMs359826115574OatType 1specificAvena sativa4498