1.0 2012-01-13 17:26:05 UTC 2015-07-21 07:01:25 UTC FDB029840 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid A polyphenol metabolite detected in biological fluids [PhenolExplorer] C11H14O5 226.2259 226.084123558 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid OC(CCC(O)=O)CC1=CC(O)=C(O)C=C1 InChI=1S/C11H14O5/c12-8(2-4-11(15)16)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,15,16) JDBYFCLHVYVXCX-UHFFFAOYSA-N belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Medium-chain hydroxy acids and derivatives Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Carbonyl compounds Carboxylic acids Catechols Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Catechol Fatty acid Fatty acyl Hydrocarbon derivative Hydroxy fatty acid Medium-chain fatty acid Medium-chain hydroxy acid Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Secondary alcohol logp 0.78 ALOGPS logs -2.11 ALOGPS solubility 1.75e+00 g/l ALOGPS logp 0.95 ChemAxon pka_strongest_acidic 3.91 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid ChemAxon average_mass 226.2259 ChemAxon mono_mass 226.084123558 ChemAxon smiles OC(CCC(O)=O)CC1=CC(O)=C(O)C=C1 ChemAxon formula C11H14O5 ChemAxon inchi InChI=1S/C11H14O5/c12-8(2-4-11(15)16)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,15,16) ChemAxon inchikey JDBYFCLHVYVXCX-UHFFFAOYSA-N ChemAxon polar_surface_area 97.99 ChemAxon refractivity 56.8 ChemAxon polarizability 22.72 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20414 Specdb::CMs 47462 Specdb::CMs 148172 Specdb::MsMs 311455 Specdb::MsMs 311456 Specdb::MsMs 311457 Specdb::MsMs 356467 Specdb::MsMs 356468 Specdb::MsMs 356469 Specdb::MsMs 2397693 Specdb::MsMs 2397694 Specdb::MsMs 2397695 Specdb::MsMs 2541497 Specdb::MsMs 2541498 Specdb::MsMs 2541499 HMDB41679 #<Reference:0x000055ce3235fce0>