Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07516"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| 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
Medium-chain Keto Acids and Derivatives
Carbocyclic Fatty Acids
Benzoyl Derivatives
Unsaturated Fatty Acids
Enones
Acryloyl Compounds
Enolates
Carboxylic Acids
Polyamines
Organochlorides
benzoyl
acryloyl-group
enone
ketone
enolate
polyamine
carboxylic acid derivative
carboxylic acid
carbonyl group
organochloride
organohalogen
logP
2.1
ALOGPS
logS
-3.6
ALOGPS
Water Solubility
6.92e-02 g/l
ALOGPS
logP
1.96
ChemAxon
IUPAC Name
(2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
ChemAxon
Traditional IUPAC Name
(2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
ChemAxon
Molecular Weight
252.65
ChemAxon
Monoisotopic Weight
252.018936483
ChemAxon
SMILES
OC(=O)C(\O)=C(\Cl)/C=C/C(=O)C1=CC=CC=C1
ChemAxon
Molecular Formula
C12H9ClO4
ChemAxon
InChI
InChI=1S/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,15H,(H,16,17)/b7-6+,11-9-
ChemAxon
InChIKey
InChIKey=IBJDCVXDXGFGIO-FKTQTOOFSA-N
ChemAxon
Polar Surface Area (PSA)
74.6
ChemAxon
Refractivity
65.43
ChemAxon
Polarizability
23.76
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
3.28
ChemAxon
pKa (strongest basic)
-6.8
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
17749729
PubChem Substance
99443987
ChemSpider
22376702
PDB
C1E
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
"
|
| rdfs:label |
"(2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object