Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07896"

Predicate	Value (sorted: default)
rdfs:label	"(2S)-hydroxy(4-hydroxyphenyl)ethanoic acid"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylacetic Acid Derivatives Phenols and Derivatives Alpha Hydroxy Acids and Derivatives Polyols Secondary Alcohols Enols Enolates Carboxylic Acids Polyamines Aldehydes phenol derivative hydroxy acid alpha-hydroxy acid polyol secondary alcohol polyamine enolate enol carboxylic acid derivative carboxylic acid alcohol aldehyde logP 0.86 ALOGPS logS -1.3 ALOGPS Water Solubility 7.69e+00 g/l ALOGPS logP 0.59 ChemAxon IUPAC Name (2S)-2-hydroxy-2-(4-hydroxyphenyl)acetic acid ChemAxon Traditional IUPAC Name (S)-hydroxy(4-hydroxyphenyl)acetic acid ChemAxon Molecular Weight 168.1467 ChemAxon Monoisotopic Weight 168.042258744 ChemAxon SMILES [H][C@@](O)(C(O)=O)C1=CC=C(O)C=C1 ChemAxon Molecular Formula C8H8O4 ChemAxon InChI InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1 ChemAxon InChIKey InChIKey=YHXHKYRQLYQUIH-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 77.76 ChemAxon Refractivity 40.68 ChemAxon Polarizability 15.63 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.3 ChemAxon pKa (strongest basic) -4.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 439940 PubChem Substance 99444367 ChemSpider 388970 PDB HHH BE0004115 4-hydroxymandelate synthase Amycolatopsis orientalis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 4-hydroxymandelate synthase Amino acid transport and metabolism None 4.59 38338.2 Amycolatopsis orientalis GenBank Gene Database AJ223998 GenBank Protein Database 2894184 UniProtKB O52791 UniProt Accession HMAS_AMYOR >PCZA361.1 MQNFEIDYVEMYVENLEVAAFSWVDKYAFAVAGTSRSADHRSIALRQGQVTLVLTEPTSD RHPAAAYLQTHGDGVADIAMATSDVAAAYEAAVRAGAEAVRAPGQHSEAAVTTATIGGFG DVVHTLIQRDGTSAELPPGFTGSMDVTNHGKGDVDLLGIDHFAICLNAGDLGPTVEYYER ALGFRQIFDEHIVVGAQAMNSTVVQSASGAVTLTLIEPDRNADPGQIDEFLKDHQGAGVQ HIAFNSNDAVRAVKALSERGVEFLKTPGAYYDLLGERITLQTHSLDDLRATNVLADEDHG GQLFQIFTASTHPRHTIFFEVIERQGAGTFGSSNIKALYEAVELERTGQSEFGAARR >1476 bp ATGTCGGTCGAAGACTTCGATGTGGTTGTTGCTGGTGGCGGGCCTGCCGGTTCGACCGTG GCCACCTTGGTGGCGATGCAGGGGCATCGGGTGCTGTTGCTGGAGAAAGAGGTCTTTCCC CGGTACCAGATCGGTGAGTCGCTGCTGCCTGCCACGGTGCACGGGGTGTGCCGGATGCTC GGCATCACGGACGAGCTGGCCAATGCCGGGTTCCCGGTGAAGCGGGGCGGCACTTTCCGC TGGGGTGCGCGTCCGGAGCCGTGGACGTTCCACTTCGGTATCTCCGCCAAGATGGCGGGC TCGACGTCGCACGCCTATCAGGTCGAGCGGGCGCGGTTCGACGAGATCTTGCTGAACAAC GCCAAGCGCAAGGGCGTGGTCGTGCGGGAAGGGTCCCCGGTCACCGATGTGGTGGAAGAC GGTGAGCGGGTCACCGGTCTGCGGTACACCGACGCCGATGGCAACGAGCGTGAAGTGTCA GCGCGCTTCGTGATCGACGCGTCGGGCAACAAGAGCCGCCTCTACTCCAAGGTCGGCGGT TCGCGGAACTACTCGGAGTTCTTCCGCAGCCTCGCGCTGTTCGGCTACTTCGAGGGTGGC AAGCGGCTGCCCGCGCCGGTCTCGGGAAACATCCTGAGCGTTGCCTTCGACAGCGGCTGG TTCTGGTACATCCCGCTGAGCGACACGCTGACCAGCGTCGGCGCGGTGGTGCGCCGGGAG GACGCCGAGAAGATCCAGGGTGACCGGGAGAAGGCGCTCAACGCCCTGATCGCCGAGTGC CCGCTGATCTCGGAGTACCTCGCGAACGCGACCAGGGTGACGACCGGCAAGTACGGGGAG TTACGCGTCCGCAAGGACTACTCCTACCAGCAGGAGACCTACTGGCGGCCGGGGATGATC CTGATCGGCGACGCCGCGTGCTTCGTGGACCCGGTGTTCTCGTCCGGTGTGCACCTGGCG ACCTACAGCGCGCTGCTCGCGGCCCGGTCAATCAACAGCGTCCTGGCGGGCGATCTGGAC GAGAAGACCGCACTGAACGAGTTCGAAATGCGGTATCGCCGCGAGTACGGGGTGTTCTAC GAGTTCCTCGTGTCGTTCTATCAGATGAACGTGAATGAGGAGTCGTATTTCTGGCAGGCC AAGAAGGTCACGCAGAACCAGAGCACCGATATCGAGTCGTTCGTCGAACTGATCGGTGGG GTGTCGTCCGGTGAGACCGCGCTGACGGCCGCTGACCGGATCGCCGCGCGCAGTGCCGAA TTCGCCGCGGCCGTGGACCAGATGGCCAGCGGCGACGGCGACAACATGGTGCCGATGTTC AAGTCGACGGTGGTCAAGCAGGCGATGCAGGAAGCGGGCCAGGTCCAGATGAAGGCGCTG CTCGGCGAGGACGCCGAACCCGAGCTGCCGCTGTTCCCCGGCGGCCTGGTGACCTCGCCC GACGGAATGAAATGGCTGCCGCACCATCCGGCATGA PF00903 Glyoxalase function oxidoreductase activity function oxidoreductase activity, acting on single donors with incorporation of molecular oxygen function oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen function 4-hydroxyphenylpyruvate dioxygenase activity function catalytic activity process amino acid and derivative metabolism process aromatic amino acid family metabolism process physiological process process metabolism process cellular metabolism process amino acid metabolism "

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