Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07914"

Predicate	Value (sorted: default)
rdfs:label	"(2Z,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID"
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 Unsaturated Fatty Acids Enones Acryloyl Compounds Carboxylic Acids Enolates Polyamines Enols benzoyl acryloyl-group enone ketone enol carboxylic acid carboxylic acid derivative polyamine enolate carbonyl group logP 1.63 ALOGPS logS -2.8 ALOGPS Water Solubility 3.59e-01 g/l ALOGPS logP 1.72 ChemAxon IUPAC Name (2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid ChemAxon Traditional IUPAC Name (2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid ChemAxon Molecular Weight 218.2054 ChemAxon Monoisotopic Weight 218.057908808 ChemAxon SMILES OC(=O)C(\O)=C/C=C/C(=O)C1=CC=CC=C1 ChemAxon Molecular Formula C12H10O4 ChemAxon InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8+ ChemAxon InChIKey InChIKey=RDRDHXDYMGUCKE-VCABWLAWSA-N ChemAxon Polar Surface Area (PSA) 74.6 ChemAxon Refractivity 60.71 ChemAxon Polarizability 21.7 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.48 ChemAxon pKa (strongest basic) -6.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5462192 PubChem Substance 99444385 ChemSpider 16188846 PDB HPX BE0004124 Glutathione S-transferase 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 Glutathione S-transferase Posttranslational modification, protein turnover, chaperones bphK None 5.63 22391.1 Burkholderia xenovorans (strain LB400) GeneCards bphK GenBank Gene Database CP000272 GenBank Protein Database 91692732 UniProtKB Q59721 UniProt Accession Q59721_BURXL SubName: Glutathione S-transferase >Glutathione S-transferase (BphK) MKLYYSPGACSLSPHIALREAGLNFELVQVDLASKKTASGQDYLEINPAGYVPCLQLDDG RTLTEGPAIVQYVADQVPGKQLAPANGSFERYHLQQWLNFISSELHKSFSPLFNPASSDE WKNAVRQSLNTRLGQVARQLEHAPYLLGDQLSVADIYLFVVLGWSAYVNIDLSPWPSLQA FQGRVGGREAVQSALRAEGLIKE >894 bp ATGTCGTGCATCGCCGGTCTGTTTGGATCGGCGGCGCAGCGATCGGCCGGCTCGGCGTGG CTGCTGTTCGCCGGATGCGGCGTGCTGCAGGTCGCCCTCAGCTATCTGTTCTGTACCCCG CTCGAACGGTTCTGGCCACTGTTGCGCTGGCCGGTCCGGCAACCGATGGCGACCGACATC GTCTACACGTTCATCGTCCGGATCGTACTTTTTCCGCTCGCCGCTTACTTCGAGTACGGA CTCGTGAAAGCGCTGGTCGAGCGCTGGCTGCTCGCGCATCAGTGGCCGGTGCCGTCTTTG CTCACACGCATCGCGGACGTCGCGGGGACGCCGCTCGCCGGCTTCCTGATCGGGTTCGTG ATACTCGACTGTGCCGATTACTGGCGGCACCGGATCTCGCATCGTCTGGGCTGGTGGTAT GGGCTGCATACGCTACATCATGCCGAGCTGCAGATGACGTTCTGGTCTGACGACCGCTCG CACCTGCTCGAGGACATCATCACGTACGTGTGGCTTTTCGTCGTCGCGATCGCGATCGGG ATGCCGGCGCTGCAGTTTCCGTTCGTGATTCTCGGGTTTCGTTTCGTTGGCAGCTTTGCG CACGCGAATACGCGCGCCCGCTACGGATGGCTAGGCGAGAGACTGCTGATCTCGCCGCAA TTCCACCGCGCGCATCACTGCCCTGAGATTGCGAGGCGCAAGAGCTGTAATTTCGGCACC GTGTTGCCGTGGTGGGACATGCTGTTCGGCACCGCGAATTTTACCCACGACGCGCGCGAG ACCGGAGACCCGACCGCAGATCAGATCATCGCAACGGGCAACTGGTGGCAGCAGCATGTG GGCGGCGTGCGCCGGATGATCCAGCTCGCGCGCAGGCGACGCCCGGCCCATTGA PF00043 GST_C PF02798 GST_N BE0004125 Catechol 2,3-dioxygenase Rhodococcus sp. (strain RHA1) # 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 Catechol 2,3-dioxygenase Amino acid transport and metabolism RHA1_ro03865 None 4.97 40178.6 Rhodococcus sp. (strain RHA1) GenBank Gene Database CP000431 GenBank Protein Database 110816553 UniProtKB Q0S9X1 UniProt Accession Q0S9X1_RHOSR >Catechol 2,3-dioxygenase MSDARFDIAHLARAELFSPKPQETLDFFTKFLGMYVTHREGQSVYLRGYEDPYPWSLKIT EAPEAGMGHAAMRTSSPEALERRAKSLTDGNVDGTWSEDQFGYGKTFEYQSPDGHNLQLL WEAEKYVAPPELRSKILTRPSKKPLQGIPVKRIDHLNLMSSDVTAVKDSFERHLGFRTTE RVVDGNVEIGAWMSSNLLGHEVACMRDMTGGHGKLHHLAFFYGTGQHNIDAVEMFRDYDI QIEAGPDKHGITQSQFLYVFEPGGNRIELFGEAGYLHLDPDAETKTWQMSDIDTGLAVGG AKLPWESYFTYGTPSPLSLDQHIEKYAHFGPGAPDPDALAAELSVPDELEHSRAVADASL >567 bp ATGCCCACCGTGGCCGCGCACTGCACCCTCCACCTCGTCTCCGGCCCCGAACCACCCCCA CCGTCTTCGTGGTCGATTGGCACGCGACCGGACTGGCCCTCGCCGGTGTCGTCCTCGCCG CCGGCGGCGTCTGGCTCCGGTGGCGATCCCCGCTCCGCAGCACGGACCGAACGAGTTGGG CCGGAGCGACCGCACCGCCGCGCTGCCTGTGATCCGCCGTTGCCGCCTGCCGACCGAGAG GAACCCCAGTGCCGACACCCAAACCTGACGACCAGACGACCAGACGACCAGACGATCGTC AGTCTGAACGCGGTGCGTCAGAGGACAACCGACGACCTACTGTCCGGGCACGTACCACTG ACGTCGCTGCTGTACCGCCGACGCGACCGAATCGCCGCCGACCTACTCGTCTCCGACGTC CTCACCACATACATGCGCGGTCACGGGATCGGGCCGGCCGGGGTCATGGTCATGCTCGGC ATCGCCGACGACGCCCGGGCCCGCGACCCGACCGCCGAACAGCGCGGGCAGATCACCGAC GCGATCGCCGCGACGAGCGAGCGATAG PF00903 Glyoxalase "

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

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