Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07911"

Predicate	Value (sorted: default)
rdfs:label	"(3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones Carbocyclic Fatty Acids Medium-chain Keto Acids and Derivatives Benzoyl Derivatives Alpha Keto-Acids and Derivatives Unsaturated Fatty Acids Enones Acryloyl Compounds Carboxylic Acid Salts Polyamines Enolates Keto Acids and Derivatives benzoyl keto acid alpha-keto acid enone acryloyl-group ketone carboxylic acid derivative enolate polyamine carboxylic acid salt carbonyl group logP 1.74 ALOGPS logS -3.1 ALOGPS Water Solubility 1.95e-01 g/l ALOGPS logP 2.09 ChemAxon IUPAC Name (3E)-2,6-dioxo-6-phenylhex-3-enoate ChemAxon Traditional IUPAC Name (3E)-2,6-dioxo-6-phenylhex-3-enoate ChemAxon Molecular Weight 217.1975 ChemAxon Monoisotopic Weight 217.050083776 ChemAxon SMILES [O-]C(=O)C(=O)\C=C\CC(=O)C1=CC=CC=C1 ChemAxon Molecular Formula C12H9O4 ChemAxon InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1/b8-4+ ChemAxon InChIKey InChIKey=QPGAZPBFRAAJBD-XBXARRHUSA-M ChemAxon Polar Surface Area (PSA) 74.27 ChemAxon Refractivity 69.23 ChemAxon Polarizability 21.22 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 2.92 ChemAxon pKa (strongest basic) -7.5 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 23615309 PubChem Substance 99444382 ChemSpider 19951269 PDB HPK BE0003969 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase Burkholderia xenovorans (strain LB400) # 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-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase Involved in 2,6-dioxo-6-phenylhexa-3-enoate hydrolase a Catalyzes an unusual C-C bond hydrolysis of 2-hydroxy-6- oxo-6-phenylhexa-2,4-dienoic acid (HOPDA) to produce benzoic acid and 2-hydroxy-2,4-pentadienoic acid (HPD) bphD None 6.61 32029.4 Burkholderia xenovorans (strain LB400) GeneCards bphD GenBank Gene Database X66123 GenBank Protein Database 397886 UniProtKB P47229 UniProt Accession BPHD_BURXL 2,6-dioxo-6-phenylhexa-3-enoate hydrolase HOPDA hydrolase >2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase MTALTESSTSKFVKINEKGFSDFNIHYNEAGNGETVIMLHGGGPGAGGWSNYYRNVGPFV DAGYRVILKDSPGFNKSDAVVMDEQRGLVNARAVKGLMDALDIDRAHLVGNSMGGATALN FALEYPDRIGKLILMGPGGLGPSMFAPMPMEGIKLLFKLYAEPSYETLKQMLQVFLYDQS LITEELLQGRWEAIQRQPEHLKNFLISAQKAPLSTWDVTARLGEIKAKTFITWGRDDRFV PLDHGLKLLWNIDDARLHVFSKCGHWAQWEHADEFNRLVIDFLRHA >861 bp ATGACCGCACTCACCGAAAGTTCTACCAGCAAGTTCGTGAAAATAAATGAAAAAGGTTTT TCCGATTTCAATATTCACTACAACGAGGCGGGTAACGGCGAAACCGTCATCATGCTGCAT GGCGGGGGCCCCGGCGCTGGCGGCTGGAGTAACTACTACCGCAACGTCGGACCGTTTGTC GACGCCGGTTACCGGGTGATCCTGAAGGATTCGCCCGGCTTCAACAAGTCGGACGCGGTG GTGATGGACGAGCAGCGCGGCCTGGTCAACGCCCGTGCCGTCAAAGGGCTGATGGATGCG CTGGACATCGACCGGGCGCACCTGGTCGGCAACTCGATGGGGGGCGCCACGGCGCTGAAC TTCGCGCTCGAATACCCCGACCGCATCGGCAAACTGATCCTCATGGGGCCCGGCGGCCTG GGCCCCAGCATGTTCGCGCCGATGCCGATGGAAGGCATCAAGCTGCTGTTCAAGCTGTAT GCCGAGCCGTCCTACGAGACGCTGAAACAGATGCTTCAGGTGTTTTTGTACGACCAGTCC CTTATCACCGAGGAGTTGCTGCAGGGCCGCTGGGAAGCCATTCAGCGCCAACCGGAACAC CTGAAGAACTTCCTCATCAGCGCACAAAAGGCGCCGCTTTCAACCTGGGATGTGACTGCC AGACTTGGAGAAATCAAGGCCAAGACATTCATTACCTGGGGGCGCGATGATCGCTTCGTT CCCCTTGACCACGGTTTGAAGCTGCTCTGGAACATCGACGACGCGCGTTTGCACGTTTTC TCCAAGTGCGGCCATTGGGCGCAATGGGAGCATGCCGATGAATTCAACCGCCTGGTGATT GACTTCCTGCGGCACGCGTAA PF00561 Abhydrolase_1 function catalytic activity BE0004121 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase Mycobacterium tuberculosis # 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 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase Involved in hydrolase activity hsaD None 7.86 31875.2 Mycobacterium tuberculosis GeneCards bphD GenBank Gene Database AE000516 GenBank Protein Database 13879042 UniProtKB P96851 UniProt Accession HSAD_MYCTU SubName: 2-hydroxy-6-phenylhexa-2,4-dienoic acid hydrolase >2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOATE HYDROLASE BPHD MTATEELTFESTSRFAEVDVDGPLKLHYHEAGVGNDQTVVLLHGGGPGAASWTNFSRNIA VLARHFHVLAVDQPGYGHSDKRAEHGQFNRYAAMALKGLFDQLGLGRVPLVGNSLGGGTA VRFALDYPARAGRLVLMGPGGLSINLFAPDPTEGVKRLSKFSVAPTRENLEAFLRVMVYD KNLITPELVDQRFALASTPESLTATRAMGKSFAGADFEAGMMWREVYRLRQPVLLIWGRE DRVNPLDGALVALKTIPRAQLHVFGQCGHWVQVEKFDEFNKLTIEFLGGGR >1524 bp TTGACCGATGACCCCGGTTCAGGCTTCACCACAGTGTGGAACGCGGTCGTCTCCGAACTT AACGGCGACCCTAAGGTTGACGACGGACCCAGCAGTGATGCTAATCTCAGCGCTCCGCTG ACCCCTCAGCAAAGGGCTTGGCTCAATCTCGTCCAGCCATTGACCATCGTCGAGGGGTTT GCTCTGTTATCCGTGCCGAGCAGCTTTGTCCAAAACGAAATCGAGCGCCATCTGCGGGCC CCGATTACCGACGCTCTCAGCCGCCGACTCGGACATCAGATCCAACTCGGGGTCCGCATC GCTCCGCCGGCGACCGACGAAGCCGACGACACTACCGTGCCGCCTTCCGAAAATCCTGCT ACCACATCGCCAGACACCACAACCGACAACGACGAGATTGATGACAGCGCTGCGGCACGG GGCGATAACCAGCACAGTTGGCCAAGTTACTTCACCGAGCGCCCGCACAATACCGATTCC GCTACCGCTGGCGTAACCAGCCTTAACCGTCGCTACACCTTTGATACGTTCGTTATCGGC GCCTCCAACCGGTTCGCGCACGCCGCCGCCTTGGCGATCGCAGAAGCACCCGCCCGCGCT TACAACCCCCTGTTCATCTGGGGCGAGTCCGGTCTCGGCAAGACACACCTGCTACACGCG GCAGGCAACTATGCCCAACGGTTGTTCCCGGGAATGCGGGTCAAATATGTCTCCACCGAG GAATTCACCAACGACTTCATTAACTCGCTCCGCGATGACCGCAAGGTCGCATTCAAACGC AGCTACCGCGACGTAGACGTGCTGTTGGTCGACGACATCCAATTCATTGAAGGCAAAGAG GGTATTCAAGAGGAGTTCTTCCACACCTTCAACACCTTGCACAATGCCAACAAGCAAATC GTCATCTCATCTGACCGCCCACCCAAGCAGCTCGCCACCCTCGAGGACCGGCTGAGAACC CGCTTTGAGTGGGGGCTGATCACTGACGTACAACCACCCGAGCTGGAGACCCGCATCGCC ATCTTGCGCAAGAAAGCACAGATGGAACGGCTCGCGGTCCCCGACGATGTCCTCGAACTC ATCGCCAGCAGTATCGAACGCAATATCCGTGAACTCGAGGGCGCGCTGATCCGGGTCACC GCGTTCGCCTCATTGAACAAAACACCAATCGACAAAGCGCTGGCCGAGATTGTGCTTCGC GATCTGATCGCCGACGCCAACACCATGCAAATCAGCGCGGCGACGATCATGGCTGCCACC GCCGAATACTTCGACACTACCGTCGAAGAGCTTCGCGGGCCCGGCAAGACCCGAGCACTG GCCCAGTCACGACAGATTGCGATGTACCTGTGTCGTGAGCTCACCGATCTTTCGTTGCCC AAAATCGGCCAAGCGTTCGGCCGTGATCACACAACCGTCATGTACGCCCAACGCAAGATC CTGTCCGAGATGGCCGAGCGCCGTGAGGTCTTTGATCACGTCAAAGAACTCACCACTCGC ATCCGTCAGCGCTCCAAGCGCTAG PF00561 Abhydrolase_1 "

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt

The resource does not appear as an object

Context graph