1.0 2010-04-08 22:04:44 UTC 2019-11-26 02:55:29 UTC FDB000836 Zierin Zierin 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. Zierin C14H17NO7 311.2873 311.100501903 (2S)-2-(3-hydroxyphenyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile zierin 645-02-3 OCC1OC(OC(C#N)C2=CC(O)=CC=C2)C(O)C(O)C1O InChI=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,6H2 KCVXNPDAHDGXFD-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 glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Benzene and substituted derivatives Hexoses Hydrocarbon derivatives Nitriles O-glycosyl compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Carbonitrile Cyanogenic glycoside Hexose monosaccharide Hydrocarbon derivative Monocyclic benzene moiety Monosaccharide Nitrile O-glycosyl compound Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Phenol Polyol Primary alcohol Secondary alcohol Cyanogenic glucosides derived from phenylalanine cyanogenic glycoside melting_point Mp 156° (softens at 153°) logp -1.1 ChemAxon pka_strongest_acidic 9.32 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-2-(3-hydroxyphenyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile ChemAxon average_mass 311.2873 ChemAxon mono_mass 311.100501903 ChemAxon smiles OCC1OC(OC(C#N)C2=CC(O)=CC=C2)C(O)C(O)C1O ChemAxon formula C14H17NO7 ChemAxon inchi InChI=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,6H2 ChemAxon inchikey KCVXNPDAHDGXFD-UHFFFAOYSA-N ChemAxon polar_surface_area 143.4 ChemAxon refractivity 72.08 ChemAxon polarizability 29.37 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Black elderberry Type 1 specific Sambucus nigra 4202 Cyanogenic 845