1.0 2010-04-08 22:13:32 UTC 2019-11-26 03:15:46 UTC FDB018146 5-O-Feruloylnigrumin Constituent of the seeds of Ribes nigrum (blackcurrant). 5-O-Feruloylnigrumin is found in fruits. 5-O-Feruloylnigrumin C21H25NO10 451.4239 451.147846025 (2Z)-2-cyano-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (2Z)-2-cyano-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate COC1=C(O)C=CC(\C=C\C(=O)OC\C(=C/COC2OC(CO)C(O)C(O)C2O)C#N)=C1 InChI=1S/C21H25NO10/c1-29-15-8-12(2-4-14(15)24)3-5-17(25)31-11-13(9-22)6-7-30-21-20(28)19(27)18(26)16(10-23)32-21/h2-6,8,16,18-21,23-24,26-28H,7,10-11H2,1H3/b5-3+,13-6- ZZGPJESHTGYKSG-WIMOKQHYSA-N belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Fatty acyl glycosides of mono- and disaccharides Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acetals Alkyl aryl ethers Alkyl glycosides Anisoles Carbonyl compounds Cinnamic acid esters Coumaric acids and derivatives Enoate esters Fatty acid esters Hexoses Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Nitriles O-glycosyl compounds Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Phenoxy compounds Polyols Primary alcohols Secondary alcohols Styrenes 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Alkyl aryl ether Alkyl glycoside Alpha,beta-unsaturated carboxylic ester Anisole Aromatic heteromonocyclic compound Benzenoid Carbonitrile Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Enoate ester Ether Fatty acid ester Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxycinnamic acid or derivatives Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide Nitrile O-glycosyl compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Primary alcohol Secondary alcohol Styrene logp 0.49 ALOGPS logs -3.08 ALOGPS solubility 3.72e-01 g/l ALOGPS logp -0.22 ChemAxon pka_strongest_acidic 9.87 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2Z)-2-cyano-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate ChemAxon average_mass 451.4239 ChemAxon mono_mass 451.147846025 ChemAxon smiles COC1=C(O)C=CC(\C=C\C(=O)OC\C(=C/COC2OC(CO)C(O)C(O)C2O)C#N)=C1 ChemAxon formula C21H25NO10 ChemAxon inchi InChI=1S/C21H25NO10/c1-29-15-8-12(2-4-14(15)24)3-5-17(25)31-11-13(9-22)6-7-30-21-20(28)19(27)18(26)16(10-23)32-21/h2-6,8,16,18-21,23-24,26-28H,7,10-11H2,1H3/b5-3+,13-6- ChemAxon inchikey ZZGPJESHTGYKSG-WIMOKQHYSA-N ChemAxon polar_surface_area 178.93 ChemAxon refractivity 110.28 ChemAxon polarizability 43.93 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13904 Specdb::CMs 46017 Specdb::CMs 157720 Specdb::NmrOneD 28902 Specdb::NmrOneD 28903 Specdb::NmrOneD 28904 Specdb::NmrOneD 28905 Specdb::NmrOneD 28906 Specdb::NmrOneD 28907 Specdb::NmrOneD 28908 Specdb::NmrOneD 28909 Specdb::NmrOneD 28910 Specdb::NmrOneD 28911 Specdb::NmrOneD 28912 Specdb::NmrOneD 28913 Specdb::NmrOneD 28914 Specdb::NmrOneD 28915 Specdb::NmrOneD 28916 Specdb::NmrOneD 28917 Specdb::NmrOneD 28918 Specdb::NmrOneD 28919 Specdb::NmrOneD 28920 Specdb::NmrOneD 28921 Specdb::MsMs 93900 Specdb::MsMs 93901 Specdb::MsMs 93902 Specdb::MsMs 157773 Specdb::MsMs 157774 Specdb::MsMs 157775 Specdb::MsMs 2360243 Specdb::MsMs 2360244 Specdb::MsMs 2360245 Specdb::MsMs 2604860 Specdb::MsMs 2604861 Specdb::MsMs 2604862 HMDB38735 #<Reference:0x000055ce32773318> Fruits Unknown generic