1.02010-04-08 22:04:44 UTC2019-11-26 02:55:29 UTCFDB000836ZierinZierin is a member of the class of compounds known as cyanogenic glycosides. Cyanogenic glycosides are glycosides in which the aglycone moiety contains a cyanide group. Zierin is soluble (in water) and a very weakly acidic compound (based on its pKa). Zierin can be found in black elderberry, which makes zierin a potential biomarker for the consumption of this food product. ZierinC14H17NO7311.2873311.100501903(2S)-2-(3-hydroxyphenyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrilezierin645-02-3OCC1OC(OC(C#N)C2=CC(O)=CC=C2)C(O)C(O)C1OInChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2KCVXNPDAHDGXFD-UHFFFAOYSA-N belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group.Cyanogenic glycosidesOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsCarbohydrates and carbohydrate conjugatesAromatic heteromonocyclic compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsAcetalsBenzene and substituted derivativesHexosesHydrocarbon derivativesNitrilesO-glycosyl compoundsOrganopnictogen compoundsOxacyclic compoundsOxanesPolyolsPrimary alcoholsSecondary alcohols1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoidAcetalAlcoholAromatic heteromonocyclic compoundBenzenoidCarbonitrileCyanogenic glycosideHexose monosaccharideHydrocarbon derivativeMonocyclic benzene moietyMonosaccharideNitrileO-glycosyl compoundOrganic nitrogen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganopnictogen compoundOxacycleOxanePhenolPolyolPrimary alcoholSecondary alcoholCyanogenic glucosides derived from phenylalaninecyanogenic glycosidemelting_pointMp 156° (softens at 153°)logp-1.1pka_strongest_acidic9.32pka_strongest_basic-3iupac(2S)-2-(3-hydroxyphenyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrileaverage_mass311.2873mono_mass311.100501903smilesOCC1OC(OC(C#N)C2=CC(O)=CC=C2)C(O)C(O)C1OformulaC14H17NO7inchiInChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2inchikeyKCVXNPDAHDGXFD-UHFFFAOYSA-Npolar_surface_area143.4refractivity72.08polarizability29.37rotatable_bond_count4acceptor_count8donor_count5physiological_charge0formal_charge0Black elderberryType 1specificSambucus nigra4202cyanogenic845