1.0 2012-01-13 17:25:59 UTC 2015-07-21 07:01:18 UTC FDB029821 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid A polyphenol metabolite detected in biological fluids [PhenolExplorer] C10H12O5 212.1993 212.068473494 3-(3,4-dihydroxyphenyl)-2-methoxypropanoic acid 3-(3,4-dihydroxyphenyl)-2-methoxypropanoic acid COC(CC1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C10H12O5/c1-15-9(10(13)14)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,13,14) YNFNAIPTIVRKBR-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Phenylpropanoic acids Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Carbonyl compounds Carboxylic acids Catechols Dialkyl ethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3-phenylpropanoic-acid Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Catechol Dialkyl ether Ether Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol logp 1.27 ALOGPS logs -1.91 ALOGPS solubility 2.63e+00 g/l ALOGPS logp 1.22 ChemAxon pka_strongest_acidic 3.38 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 3-(3,4-dihydroxyphenyl)-2-methoxypropanoic acid ChemAxon average_mass 212.1993 ChemAxon mono_mass 212.068473494 ChemAxon smiles COC(CC1=CC=C(O)C(O)=C1)C(O)=O ChemAxon formula C10H12O5 ChemAxon inchi InChI=1S/C10H12O5/c1-15-9(10(13)14)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,13,14) ChemAxon inchikey YNFNAIPTIVRKBR-UHFFFAOYSA-N ChemAxon polar_surface_area 86.99 ChemAxon refractivity 52.17 ChemAxon polarizability 20.36 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11181 Specdb::CMs 47447 Specdb::CMs 134161 Specdb::CMs 141895 Specdb::NmrOneD 48902 Specdb::NmrOneD 48903 Specdb::NmrOneD 48904 Specdb::NmrOneD 48905 Specdb::NmrOneD 48906 Specdb::NmrOneD 48907 Specdb::NmrOneD 48908 Specdb::NmrOneD 48909 Specdb::NmrOneD 48910 Specdb::NmrOneD 48911 Specdb::NmrOneD 48912 Specdb::NmrOneD 48913 Specdb::NmrOneD 48914 Specdb::NmrOneD 48915 Specdb::NmrOneD 48916 Specdb::NmrOneD 48917 Specdb::NmrOneD 48918 Specdb::NmrOneD 48919 Specdb::NmrOneD 48920 Specdb::NmrOneD 48921 Specdb::MsMs 290668 Specdb::MsMs 290669 Specdb::MsMs 290670 Specdb::MsMs 330385 Specdb::MsMs 330386 Specdb::MsMs 330387 Specdb::MsMs 3036356 Specdb::MsMs 3036357 Specdb::MsMs 3036358 Specdb::MsMs 3104426 Specdb::MsMs 3104427 Specdb::MsMs 3104428 HMDB41663 #<Reference:0x000055ce327fa2a0>