Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08628"
| Predicate | Value (sorted: none) |
|---|---|
| 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
1.93
ALOGPS
logS
-2.5
ALOGPS
Water Solubility
5.82e-01 g/l
ALOGPS
logP
2.3
ChemAxon
IUPAC Name
(5R)-5-[(1E)-buta-1,3-dien-1-yl]-4-hydroxy-3,5-dimethyl-2,5-dihydrothiophen-2-one
ChemAxon
Traditional IUPAC Name
(5R)-5-[(1E)-buta-1,3-dien-1-yl]-4-hydroxy-3,5-dimethylthiophen-2-one
ChemAxon
Molecular Weight
196.266
ChemAxon
Monoisotopic Weight
196.055800318
ChemAxon
SMILES
CC1=C(O)[C@](C)(SC1=O)\C=C\C=C
ChemAxon
Molecular Formula
C10H12O2S
ChemAxon
InChI
InChI=1S/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-6,11H,1H2,2-3H3/b6-5+/t10-/m1/s1
ChemAxon
InChIKey
InChIKey=TXGVAQMIEXZDPM-BRAIEQGRSA-N
ChemAxon
Polar Surface Area (PSA)
37.3
ChemAxon
Refractivity
57.73
ChemAxon
Polarizability
20.57
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
6.76
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
5494447
PubChem Substance
99445099
ChemSpider
20130563
PDB
TL6
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
"
|
| rdfs:label |
"(5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHIOPHEN-2(5H)-ONE"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object