Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07911"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"(3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE"
|
| rdf:type | |
| ns1: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/guidelines/drugbank_small.nt
The resource does not appear as an object