1.0 2012-01-13 17:26:19 UTC 2015-07-21 07:01:41 UTC FDB029891 Dihydroferuloylglycine A polyphenol metabolite detected in biological fluids [PhenolExplorer] C12H15NO5 253.2512 253.095022595 2-aminoacetyl 3-(4-hydroxy-3-methoxyphenyl)propanoate 2-aminoacetyl 3-(4-hydroxy-3-methoxyphenyl)propanoate COC1=CC(CCC(=O)OC(=O)CN)=CC=C1O InChI=1S/C12H15NO5/c1-17-10-6-8(2-4-9(10)14)3-5-11(15)18-12(16)7-13/h2,4,6,14H,3,5,7,13H2,1H3 YCUOBBBUKFJPOD-UHFFFAOYSA-N belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Methoxyphenols Organic compounds Benzenoids Phenols Methoxyphenols Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Alpha amino acids and derivatives Anisoles Carbonyl compounds Carboxylic acid anhydrides Dicarboxylic acids and derivatives Hydrocarbon derivatives Methoxybenzenes Monoalkylamines Organic oxides Organopnictogen compounds Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoid Alkyl aryl ether Alpha-amino acid or derivatives Amine Amino acid or derivatives Anisole Aromatic homomonocyclic compound Carbonyl group Carboxylic acid anhydride Carboxylic acid derivative Dicarboxylic acid or derivatives Ether Hydrocarbon derivative Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol ether Phenoxy compound Primary aliphatic amine Primary amine logp 0.84 ALOGPS logs -2.58 ALOGPS solubility 6.64e-01 g/l ALOGPS logp 0.58 ChemAxon pka_strongest_acidic 9.95 ChemAxon pka_strongest_basic 7.07 ChemAxon iupac 2-aminoacetyl 3-(4-hydroxy-3-methoxyphenyl)propanoate ChemAxon average_mass 253.2512 ChemAxon mono_mass 253.095022595 ChemAxon smiles COC1=CC(CCC(=O)OC(=O)CN)=CC=C1O ChemAxon formula C12H15NO5 ChemAxon inchi InChI=1S/C12H15NO5/c1-17-10-6-8(2-4-9(10)14)3-5-11(15)18-12(16)7-13/h2,4,6,14H,3,5,7,13H2,1H3 ChemAxon inchikey YCUOBBBUKFJPOD-UHFFFAOYSA-N ChemAxon polar_surface_area 98.85 ChemAxon refractivity 63.21 ChemAxon polarizability 25.6 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17146 Specdb::CMs 47506 Specdb::CMs 171126 Specdb::MsMs 303922 Specdb::MsMs 303923 Specdb::MsMs 303924 Specdb::MsMs 346981 Specdb::MsMs 346982 Specdb::MsMs 346983 Specdb::MsMs 3053501 Specdb::MsMs 3053502 Specdb::MsMs 3053503 Specdb::MsMs 3116391 Specdb::MsMs 3116392 Specdb::MsMs 3116393 HMDB41725 #<Reference:0x000055ce315e8dc8>