1.0 2010-04-08 22:11:42 UTC 2019-11-26 03:11:17 UTC FDB015202 6''-O-Acetylholocalin Constituent of Sambucus nigra (elderberry). 6''-O-Acetylholocalin is found in fruits. 6''-O-Acetylholocalin C16H19NO8 353.324 353.111066589 {6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate {6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate 298-02-2 CC(=O)OCC1OC(OC(C#N)C2=CC(O)=CC=C2)C(O)C(O)C1O InChI=1S/C16H19NO8/c1-8(18)23-7-12-13(20)14(21)15(22)16(25-12)24-11(6-17)9-3-2-4-10(19)5-9/h2-5,11-16,19-22H,7H2,1H3 NIVXKMKLZUXGSY-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 Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides Nitriles O-glycosyl compounds Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Carbonitrile Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyanogenic glycoside Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide Nitrile O-glycosyl compound Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Phenol Polyol Secondary alcohol logp -0.09 ALOGPS logs -1.34 ALOGPS solubility 1.60e+01 g/l ALOGPS logp -0.68 ChemAxon pka_strongest_acidic 9.32 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac {6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate ChemAxon average_mass 353.324 ChemAxon mono_mass 353.111066589 ChemAxon smiles CC(=O)OCC1OC(OC(C#N)C2=CC(O)=CC=C2)C(O)C(O)C1O ChemAxon formula C16H19NO8 ChemAxon inchi InChI=1S/C16H19NO8/c1-8(18)23-7-12-13(20)14(21)15(22)16(25-12)24-11(6-17)9-3-2-4-10(19)5-9/h2-5,11-16,19-22H,7H2,1H3 ChemAxon inchikey NIVXKMKLZUXGSY-UHFFFAOYSA-N ChemAxon polar_surface_area 149.47 ChemAxon refractivity 81.23 ChemAxon polarizability 33.39 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16942 Specdb::CMs 44819 Specdb::CMs 165186 Specdb::MsMs 49467 Specdb::MsMs 49468 Specdb::MsMs 49469 Specdb::MsMs 177327 Specdb::MsMs 177328 Specdb::MsMs 177329 Specdb::MsMs 2428795 Specdb::MsMs 2428796 Specdb::MsMs 2428797 Specdb::MsMs 2506981 Specdb::MsMs 2506982 Specdb::MsMs 2506983 HMDB36331 #<Reference:0x000055ce3261cac8> Fruits Unknown generic