Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08636"

Predicate	Value (sorted: none)
rdf:type	drugbank:drugs
rdfs:label	"(3E)-4-(2-HYDROXYPHENYL)-2-OXOBUT-3-ENOIC ACID"
drugbank:description	" experimental This compound belongs to the hydroxycinnamic acids and derivatives. These are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Hydroxycinnamic Acids and Derivatives Organic Compounds Phenylpropanoids and Polyketides Cinnamic Acids and Derivatives Hydroxycinnamic Acids and Derivatives Styrenes Phenols and Derivatives Alpha Keto-Acids and Derivatives Enones Acryloyl Compounds Enolates Enols Carboxylic Acids Polyamines Keto Acids and Derivatives styrene phenol derivative benzene alpha-keto acid keto acid enone acryloyl-group ketone carboxylic acid derivative carboxylic acid enol enolate polyamine carbonyl group logP 1.86 ALOGPS logS -2.5 ALOGPS Water Solubility 6.23e-01 g/l ALOGPS logP 2.12 ChemAxon IUPAC Name (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid ChemAxon Traditional IUPAC Name 2-hydroxybenzalpyruvate ChemAxon Molecular Weight 192.1681 ChemAxon Monoisotopic Weight 192.042258744 ChemAxon SMILES OC(=O)C(=O)\C=C\C1=CC=CC=C1O ChemAxon Molecular Formula C10H8O4 ChemAxon InChI InChI=1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/b6-5+ ChemAxon InChIKey InChIKey=HMXOGGUFCBUALL-AATRIKPKSA-N ChemAxon Polar Surface Area (PSA) 74.6 ChemAxon Refractivity 50.39 ChemAxon Polarizability 18.48 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.93 ChemAxon pKa (strongest basic) -6.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 59354 PubChem Compound 5280911 PubChem Substance 99445107 ChemSpider 4444428 PDB TOH BE0003759 2-hydroxychromene-2-carboxylate isomerase Pseudomonas putida # 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 2-hydroxychromene-2-carboxylate isomerase Involved in isomerase activity Catalyzes the isomerization of 2-hydroxychromene-2- carboxylate (HCCA) to trans-O-hydroxybenzylidenepyruvate (THBPA). The reaction is reversible nahD None 5.3 23061.0 Pseudomonas putida GeneCards nahD GenBank Gene Database U09057 GenBank Protein Database 483791 UniProtKB Q51948 UniProt Accession NAHD_PSEPU HCCA isomerase >2-hydroxychromene-2-carboxylate isomerase MIVDFYFDFLSPFSYLANQRLSKLAQDYGLTIRYNAIDLARVKIAIGNVGPSNRDLKVKL DYLKVDLQRWAQLYGIPLVFPANYNSRRMNIGFYYSGAEAQAAAYVNVVFNAVWGEGIAP DLESLPALVSEKLGWDRSAFEHFLSSNAATERYDEQTHAAIERKVFGVPTMFLGDEMWWG NDRLFMLESAMGRLCRQNADLSS >996 bp ATGTTGAATAAAGTTATTAAAACCACGCGTCTTACCGCTGAAGATATCAACGGTGCCTGG ACTATAATGCCCACACCGTCGACGCCTGATGCTTCTGATTGGCGCAGCACTAACACTGTG GACTTAGACGAGACTGCCCGCATAGTTGAAGAGCTGATTGCAGCTGGTGTCAACGGTATT TTAAGTATGGGTACTTTTGGTGAGTGCGCCACGTTGACCTGGGAGGAGAAACGTGATTAT GTTTCGACGGTTGTCGAGACCATTCGTGGTCGTGTGCCTTATTTCTGTGGCACGACGGCC CTGAATACCCGAGAAGTCATCCGCCAGACCCGAGAGCTTATCGATATTGGCGCTAACGGC ACCATGCTAGGCGTGCCGATGTGGGTGAAGATGGACCTGCCCACAGCGGTCCAGTTCTAT CGTGATGTTGCAGGCGCGGTACCGGAGGCTGCCATTGCGATTTACGCCAACCCCGAAGCA TTCAAATTCGACTTCCCTCGCCCATTTTGGGCAGAGATGTCCAAAATTCCTCAGGTAGTG ACTGCCAAGTATCTAGGCATCGGAATGCTTGACTTGGACCTGAAATTGGCGCCTAACATC CGCTTCCTTCCACACGAGGACGACTATTACGCGGCCGCACGCATCAATCCCGAGCGCATA ACCGCGTTCTGGTCAAGCGGGGCCATGTGCGGCCCGGCTACCGCTATCATGTTGCGTGAT GAAGTGGAGCGGGCCAAGAGTACCGGTGACTGGATCAAGGCCAAAGCCATCTCCGATGAT ATGCGTGCAGCCGATTCGACATTGTTTCCGCGTGGCGACTTTTCGGAGTTCTCGAAGTAT AACATCGGGCTTGAAAAGGCACGGATGGACGCGGCTGGTTGGCTCAAGGCTGGTCCCTGC CGTCCTCCCTACAATCTTGTTCCAGAAGATTACCTCGTTGGTGCACAGAAATCAGGCAAG GCGTGGGCCGCGCTGCACGCTAAATACAGTAAATAA PF01323 DSBA component periplasmic space (sensu Gram-negative Bacteria) component cell component periplasmic space function catalytic activity function oxidoreductase activity function disulfide oxidoreductase activity function protein disulfide oxidoreductase activity "

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