1.0 2010-04-08 22:11:42 UTC 2019-11-26 03:11:17 UTC FDB015205 (S)-2-Hydroxy-2-phenylacetonitrile O-[b-D-apiosyl-(1->2)-b-D-glucoside] Constituent of Sambucus nigra (elderberry). (S)-2-Hydroxy-2-phenylacetonitrile O-[b-D-apiosyl-(1->2)-b-D-glucoside] is found in fruits. (S)-2-Hydroxy-2-phenylacetonitrile O-[b-D-apiofuranosyl-(1->2)-b-D-glucopyranoside] (S)-2-Hydroxy-2-phenylacetonitrile O-[b-D-apiosyl-(1->2)-b-D-glucoside] C19H25NO10 427.4025 427.147846025 2-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-phenylacetonitrile 2-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-phenylacetonitrile 7783-06-4 OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O InChI=1S/C19H25NO10/c20-6-11(10-4-2-1-3-5-10)28-17-15(14(24)13(23)12(7-21)29-17)30-18-16(25)19(26,8-22)9-27-18/h1-5,11-18,21-26H,7-9H2 UXSSAGLYQCOTML-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 Acetals Benzene and substituted derivatives Disaccharides Hydrocarbon derivatives Nitriles O-glycosyl compounds Organopnictogen compounds Oxacyclic compounds Oxanes Primary alcohols Secondary alcohols Tertiary alcohols Tetrahydrofurans Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Carbonitrile Cyanogenic glycoside Disaccharide Hydrocarbon derivative Monocyclic benzene moiety Nitrile O-glycosyl compound Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Primary alcohol Secondary alcohol Tertiary alcohol Tetrahydrofuran logp -1.11 ALOGPS logs -1.00 ALOGPS solubility 4.29e+01 g/l ALOGPS logp -2.1 ChemAxon pka_strongest_acidic 11.81 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-phenylacetonitrile ChemAxon average_mass 427.4025 ChemAxon mono_mass 427.147846025 ChemAxon smiles OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O ChemAxon formula C19H25NO10 ChemAxon inchi InChI=1S/C19H25NO10/c20-6-11(10-4-2-1-3-5-10)28-17-15(14(24)13(23)12(7-21)29-17)30-18-16(25)19(26,8-22)9-27-18/h1-5,11-18,21-26H,7-9H2 ChemAxon inchikey UXSSAGLYQCOTML-UHFFFAOYSA-N ChemAxon polar_surface_area 182.09 ChemAxon refractivity 96.77 ChemAxon polarizability 41.34 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13719 Specdb::CMs 44822 Specdb::CMs 169871 Specdb::MsMs 88911 Specdb::MsMs 88912 Specdb::MsMs 88913 Specdb::MsMs 151728 Specdb::MsMs 151729 Specdb::MsMs 151730 Specdb::MsMs 2285509 Specdb::MsMs 2285510 Specdb::MsMs 2285511 Specdb::MsMs 3082944 Specdb::MsMs 3082945 Specdb::MsMs 3082946 HMDB36334 #<Reference:0x000055ce31c0a5f8> Fruits Unknown generic