1.0 2012-01-13 17:25:59 UTC 2015-07-21 07:01:18 UTC FDB029819 3,4-Dihydroxyphenyllactic acid methyl ester A polyphenol metabolite detected in biological fluids [PhenolExplorer] C10H12O5 212.1993 212.068473494 methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate COC(=O)C(O)CC1=CC=C(O)C(O)=C1 InChI=1S/C10H12O5/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,5H2,1H3 NMAOZVAEJYOPOF-UHFFFAOYSA-N belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Catechols Organic compounds Benzenoids Phenols Benzenediols Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Carbonyl compounds Fatty acid esters Hydrocarbon derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Aromatic homomonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Fatty acid ester Fatty acyl Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol logp 0.35 ALOGPS logs -1.77 ALOGPS solubility 3.57e+00 g/l ALOGPS logp 0.72 ChemAxon pka_strongest_acidic 9.28 ChemAxon pka_strongest_basic -3.8 ChemAxon iupac methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate ChemAxon average_mass 212.1993 ChemAxon mono_mass 212.068473494 ChemAxon smiles COC(=O)C(O)CC1=CC=C(O)C(O)=C1 ChemAxon formula C10H12O5 ChemAxon inchi InChI=1S/C10H12O5/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,5H2,1H3 ChemAxon inchikey NMAOZVAEJYOPOF-UHFFFAOYSA-N ChemAxon polar_surface_area 86.99 ChemAxon refractivity 52.19 ChemAxon polarizability 20.77 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16047 Specdb::CMs 47445 Specdb::CMs 135706 Specdb::CMs 143440 Specdb::MsMs 10241 Specdb::MsMs 10242 Specdb::MsMs 10243 Specdb::MsMs 16913 Specdb::MsMs 16914 Specdb::MsMs 16915 Specdb::MsMs 2795459 Specdb::MsMs 2795460 Specdb::MsMs 2795461 Specdb::MsMs 2886656 Specdb::MsMs 2886657 Specdb::MsMs 2886658 Specdb::NmrOneD 48862 Specdb::NmrOneD 48863 Specdb::NmrOneD 48864 Specdb::NmrOneD 48865 Specdb::NmrOneD 48866 Specdb::NmrOneD 48867 Specdb::NmrOneD 48868 Specdb::NmrOneD 48869 Specdb::NmrOneD 48870 Specdb::NmrOneD 48871 Specdb::NmrOneD 48872 Specdb::NmrOneD 48873 Specdb::NmrOneD 48874 Specdb::NmrOneD 48875 Specdb::NmrOneD 48876 Specdb::NmrOneD 48877 Specdb::NmrOneD 48878 Specdb::NmrOneD 48879 Specdb::NmrOneD 48880 Specdb::NmrOneD 48881 HMDB41661 #<Reference:0x000055ce32f5dc68>