1.0 2011-03-17 23:27:36 UTC 2019-11-26 03:20:46 UTC FDB021710 Holocalin 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. 2-Hydroxy-2-(3-hydroxyphenyl)acetic acid; (R)-form, Nitrile, 2-O-b-D-glucopyranoside Holocalin C14H17NO7 311.2873 311.100501903 (2R)-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanenitrile (2R)-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanenitrile 41753-54-2 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 chemical entities known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. Cyanogenic glycosides Chemical entities Organic compounds Organic oxygen compounds Organooxygen compounds melting_point Mp 154-155? logp -1.1 ChemAxon pka_strongest_acidic 9.41 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2R)-2-(3-hydroxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanenitrile 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 134.17 ChemAxon refractivity 75.73 ChemAxon polarizability 30.54 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Black elderberry Type 1 specific Sambucus nigra 4202