Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08627"

PredicateValue (sorted: default)
rdfs:label
"(5R)-4-HYDROXY-3,5-DIMETHYL-5-[(1E,3E)-2-METHYLPENTA-1,3-DIENYL]THIOPHEN-2(5H)-ONE"
rdf:type
drugbank:description
" experimental This compound belongs to the dihydrothiophenes. These are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond. Dihydrothiophenes Organic Compounds Heterocyclic Compounds Dihydrothiophenes Thioesters Thiocarboxylic Acid Esters Polyamines Enols thiocarboxylic acid ester polyamine thiocarboxylic acid derivative enol carboxylic acid derivative logP 2.68 ALOGPS logS -3.2 ALOGPS Water Solubility 1.51e-01 g/l ALOGPS logP 2.93 ChemAxon IUPAC Name (5R)-4-hydroxy-3,5-dimethyl-5-[(1E,3E)-2-methylpenta-1,3-dien-1-yl]-2,5-dihydrothiophen-2-one ChemAxon Traditional IUPAC Name (5R)-4-hydroxy-3,5-dimethyl-5-[(1E,3E)-2-methylpenta-1,3-dien-1-yl]thiophen-2-one ChemAxon Molecular Weight 224.319 ChemAxon Monoisotopic Weight 224.087100446 ChemAxon SMILES C\C=C\C(\C)=C\[C@@]1(C)SC(=O)C(C)=C1O ChemAxon Molecular Formula C12H16O2S ChemAxon InChI InChI=1S/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,13H,1-4H3/b6-5+,8-7+/t12-/m1/s1 ChemAxon InChIKey InChIKey=FVTQYHVYLPKMOX-SJFBBLFCSA-N ChemAxon Polar Surface Area (PSA) 37.3 ChemAxon Refractivity 67.69 ChemAxon Polarizability 24.79 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 6.87 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 5494446 PubChem Substance 99445098 ChemSpider 20130562 PDB TL5 BE0000801 3-oxoacyl-[acyl-carrier-protein] synthase 1 Escherichia coli (strain K12) # 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 3-oxoacyl-[acyl-carrier-protein] synthase 1 Lipid transport and metabolism Catalyzes the condensation reaction of fatty acid synthesis by the addition to an acyl acceptor of two carbons from malonyl-ACP. Specific for elongation from C-10 to unsaturated C-16 and C-18 fatty acids fabB Cytoplasm None 5.25 42614.0 Escherichia coli (strain K12) GenBank Gene Database M24427 GenBank Protein Database 145884 UniProtKB P0A953 UniProt Accession FABB_ECOLI 3-oxoacyl- [acyl-carrier-protein] synthase I Beta-ketoacyl-ACP synthase I EC 2.3.1.41 KAS I >3-oxoacyl-[acyl-carrier-protein] synthase 1 MKRAVITGLGIVSSIGNNQQEVLASLREGRSGITFSQELKDSGMRSHVWGNVKLDTTGLI DRKVVRFMSDASIYAFLSMEQAIADAGLSPEAYQNNPRVGLIAGSGGGSPRFQVFGADAM RGPRGLKAVGPYVVTKAMASGVSACLATPFKIHGVNYSISSACATSAHCIGNAVEQIQLG KQDIVFAGGGEELCWEMACEFDAMGALSTKYNDTPEKASRTYDAHRDGFVIAGGGGMVVV EELEHALARGAHIYAEIVGYGATSDGADMVAPSGEGAVRCMKMAMHGVDTPIDYLNSHGT STPVGDVKELAAIREVFGDKSPAISATKAMTGHSLGAAGVQEAIYSLLMLEHGFIAPSIN IEELDEQAAGLNIVTETTDRELTTVMSNSFGFGGTNATLVMRKLKD >1221 bp ATGAAACGTGCAGTGATTACTGGCCTGGGCATTGTTTCCAGCATCGGTAATAACCAGCAG GAAGTCCTGGCATCTCTGCGTGAAGGACGTTCAGGGATCACTTTCTCTCAGGAGCTGAAG GATTCCGGCATGCGTAGCCACGTCTGGGGCAACGTAAAACTGGATACCACTGGCCTCATT GACCGCAAAGTTGTGCGCTTTATGAGCGACGCATCCATTTATGCATTCCTTTCTATGGAG CAGGCAATCGCTGATGCGGGCCTCTCTCCGGAAGCTTACCAGAATAACCCGCGCGTTGGC CTGATTGCAGGTTCCGGCGGCGGCTCCCCGCGTTTCCAGGTGTTCGGCGCTGACGCAATG CGCGGCCCGCGCGGCCTGAAAGCGGTTGGCCCGTATGTGGTCACCAAAGCGATGGCATCC GGCGTTTCTGCCTGCCTCGCCACCCCGTTTAAAATTCATGGCGTTAACTACTCCATCAGC TCCGCGTGTGCGACTTCCGCACACTGTATCGGTAACGCAGTAGAGCAGATCCAACTGGGC AAACAGGACATCGTGTTTGCTGGCGGCGGCGAAGAGCTGTGCTGGGAAATGGCTTGCGAA TTCGACGCAATGGGTGCGCTGTCTACTAAATACAACGACACCCCGGAAAAAGCCTCCCGT ACTTACGACGCTCACCGTGACGGTTTCGTTATCGCTGGCGGCGGCGGTATGGTAGTGGTT GAAGAGCTGGAACACGCGCTGGCGCGTGGTGCTCACATCTATGCTGAAATCGTTGGCTAC GGCGCAACCTCTGATGGTGCAGACATGGTTGCTCCGTCTGGCGAAGGCGCAGTACGCTGC ATGAAGATGGCGATGCATGGCGTTGATACCCCAATCGATTACCTGAACTCCCACGGTACT TCGACTCCGGTTGGCGACGTGAAAGAGCTGGCAGCTATCCGTGAAGTGTTCGGCGATAAG AGCCCGGCGATTTCTGCAACCAAAGCCATGACCGGTCACTCTCTGGGCGCTGCTGGCGTA CAGGAAGCTATCTACTCTCTGCTGATGCTGGAACACGGCTTCATCGCCCCGAGCATCAAC ATTGAAGAGCTGGACGAGCAGGCTGCAGGTCTGAACATCGTGACCGAAACGACCGATCGC GAACTGACCACCGTTATGTCTAACAGCTTCGGCTTCGGCGGCACCAACGCCACGCTGGTA ATGCGCAAGCTGAAAGATTAA PF00109 ketoacyl-synt PF02801 Ketoacyl-synt_C function catalytic activity process physiological process process metabolism process cellular metabolism process organic acid metabolism process carboxylic acid metabolism process fatty acid metabolism process fatty acid biosynthesis "

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