Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB06952"

Predicate	Value (sorted: default)
rdfs:label	"(2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXYLIC ACID"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Benzopyrans Organic Compounds Heterocyclic Compounds Benzopyrans Alkyl Aryl Ethers Alpha Hydroxy Acids and Derivatives Benzene and Substituted Derivatives Hemiacetals Carboxylic Acids Enolates Polyamines alkyl aryl ether hydroxy acid benzene alpha-hydroxy acid hemiacetal enolate carboxylic acid carboxylic acid derivative polyamine ether logP 0.92 ALOGPS logS -1.3 ALOGPS Water Solubility 8.80e+00 g/l ALOGPS logP 1.83 ChemAxon IUPAC Name (2S)-2-hydroxy-2H-chromene-2-carboxylic acid ChemAxon Traditional IUPAC Name (2S)-2-hydroxychromene-2-carboxylic acid ChemAxon Molecular Weight 192.1681 ChemAxon Monoisotopic Weight 192.042258744 ChemAxon SMILES OC(=O)[C@@]1(O)OC2=CC=CC=C2C=C1 ChemAxon Molecular Formula C10H8O4 ChemAxon InChI InChI=1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/t10-/m0/s1 ChemAxon InChIKey InChIKey=LGYIZQLNYONEFJ-JTQLQIEISA-N ChemAxon Polar Surface Area (PSA) 66.76 ChemAxon Refractivity 48.77 ChemAxon Polarizability 18.05 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.85 ChemAxon pKa (strongest basic) -5.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16122570 PubChem Substance 99443423 ChemSpider 17279488 PDB 2C2 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 cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function disulfide oxidoreductase activity function protein disulfide oxidoreductase activity function catalytic activity function oxidoreductase activity "

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