Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08431"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"[(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
Secondary Alcohols
Organic Compounds
Organooxygen Compounds
Alcohols and Polyols
Secondary Alcohols
Ketones
Polyamines
Enolates
Aldehydes
enolate
polyamine
carbonyl group
aldehyde
logP
-0.34
ALOGPS
logS
-0.68
ALOGPS
Water Solubility
4.05e+01 g/l
ALOGPS
logP
-0.13
ChemAxon
IUPAC Name
[(3R,4S)-4-hydroxy-3-methyl-2-oxohexyl]phosphinic acid
ChemAxon
Traditional IUPAC Name
(3R,4S)-4-hydroxy-3-methyl-2-oxohexylphosphinic acid
ChemAxon
Molecular Weight
194.1654
ChemAxon
Monoisotopic Weight
194.07079548
ChemAxon
SMILES
[H][C@](C)(C(=O)C[P@]([H])(O)=O)[C@@]([H])(O)CC
ChemAxon
Molecular Formula
C7H15O4P
ChemAxon
InChI
InChI=1S/C7H15O4P/c1-3-6(8)5(2)7(9)4-12(10)11/h5-6,8,12H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1
ChemAxon
InChIKey
InChIKey=UXHVQAJQXZWLAW-RITPCOANSA-N
ChemAxon
Polar Surface Area (PSA)
74.6
ChemAxon
Refractivity
45.26
ChemAxon
Polarizability
18.54
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
2.09
ChemAxon
pKa (strongest basic)
-2.9
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
46937150
PubChem Substance
99444902
PDB
PSK
BE0004058
Type I polyketide synthase PikAIV
Streptomyces venezuelae
# 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
Type I polyketide synthase PikAIV
Secondary metabolites biosynthesis, transport and catabolism
pikAIV
Cytoplasmic
None
4.68
141912.8
Streptomyces venezuelae
GeneCards
pikAIV
GenBank Gene Database
AF079138
GenBank Protein Database
3800832
UniProtKB
Q9ZGI2
UniProt Accession
Q9ZGI2_STRVZ
>Type I polyketide synthase PikAIV
MTSSNEQLVDALRASLKENEELRKESRRRADRRQEPMAIVGMSCRFAGGIRSPEDLWDAV
AAGKDLVSEVPEERGWDIDSLYDPVPGRKGTTYVRNAAFLDDAAGFDAAFFGISPREALA
MDPQQRQLLEASWEVFERAGIDPASVRGTDVGVYVGCGYQDYAPDIRVAPEGTGGYVVTG
NSSAVASGRIAYSLGLEGPAVTVDTACSSSLVALHLALKGLRNGDCSTALVGGVAVLATP
GAFIEFSSQQAMAADGRTKGFASAADGLAWGEGVAVLLLERLSDARRKGHRVLAVVRGSA
INQDGASNGLTAPHGPSQQHLIRQALADARLTSSDVDVVEGHGTGTRLGDPIEAQALLAT
YGQGRAPGQPLRLGTLKSNIGHTQAASGVAGVIKMVQALRHGVLPKTLHVDEPTDQVDWS
AGSVELLTEAVDWPERPGRLRRAGVSAFGVGGTNAHVVLEEAPAVEESPAVEPPAGGGVV
PWPVSAKTSAALDAQIGQLAAYAEDRTDVDPAVAARALVDSRTAMEHRAVAVGDSREALR
DALRMPEGLVRGTVTDPGRVAFVFPGQGTQWAGMGAELLDSSPEFAAAMAECETALSPYV
DWSLEAVVRQAPSAPTLDRVDVVQPVTFAVMVSLAKVWQHHGITPEAVIGHSQGEIAAAY
VAGALTLDDAARVVTLRSKSIAAHLAGKGGMISLALSEEATRQRIENLHGLSIAAVNGPT
ATVVSGDPTQIQELAQACEADGIRARIIPVDYASHSAHVETIENELADVLAGLSPQTPQV
PFFSTLEGTWITEPALDGGYWYRNLRHRVGFAPAVETLATDEGFTHFIEVSAHPVLTMTL
PDKVTGLATLRREDGGQHRLTTSLAEAWANGLALDWASLLPATGALSPAVPDLPTYAFQH
RSYWISPAGPGEAPAHTASGREAVAETGLAWGPGAEDLDEEGRRSAVLAMVMRQAASVLR
CDSPEEVPVDRPLREIGFDSLTAVDFRNRVNRLTGLQLPPTVVFQHPTPVALAERISDEL
AERNWAVAEPSDHEQAEEEKAAAPAGARSGADTGAGAGMFRALFRQAVEDDRYGEFLDVL
AEASAFRPQFASPEACSERLDPVLLAGGPTDRAEGRAVLVGCTGTAANGGPHEFLRLSTS
FQEERDFLAVPLPGYGTGTGTGTALLPADLDTALDAQARAILRAAGDAPVVLLGHSGGAL
LAHELAFRLERAHGAPPAGIVLVDPYPPGHQEPIEVWSRQLGEGLFAGELEPMSDARLLA
MGRYARFLAGPRPGRSSAPVLLVRASEPLGDWQEERGDWRAHWDLPHTVADVPGDHFTMM
RDHAPAVAEAVLSWLDAIEGIEGAGK
>969 bp
ATGGCATTTTCCCCGCAGGGCGGCCGACACGAGCTCGGTCAGAACTTCCTCGTCGACCGG
TCAGTGATCGACGAGATCGACGGCCTGGTGGCCAGGACCAAGGGTCCGATACTGGAGATC
GGTCCGGGTGACGGCGCCCTGACCCTGCCGCTGAGCAGGCACGGCAGGCCGATCACCGCC
GTCGAGCTCGACGGCCGGCGCGCGCAGCGCCTCGGTGCCCGCACCCCCGGTCATGTGACC
GTGGTGCACCACGACTTCCTGCAGTACCCGCTGCCGCGCAACCCGCATGTGGTCGTCGGC
AACGTCCCCTTCCATCTGACGACGGCGATCATGCGGCGGCTGCTCGACGCCCAGCACTGG
CACACCGCCGTCCTCCTCGTCCAGTGGGAGGTCGCCCGGCGCCGGGCCGGCGTCGGCGGG
TCGACGCTGCTGACGGCCGGCTGGGCGCCCTGGTACGAGTTCGACCTGCACTCCCGGGTC
CCCGCGCGGGCCTTCCGTCCGATGCCGGGCGTGGACGGAGGAGTACTGGCCATCCGGCGG
CGGTCCGCGCCGCTCGTGGGCCAGGTGAAGACGTACCAGGACTTCGTACGCCAGGTGTTC
ACCGGCAAGGGGAACGGGCTGAAGGAGATCCTGCGGCGGACCGGGCGGATCTCGCAGCGG
GACCTGGCGACCTGGCTGCGGAGGAACGAGATCTCGCCGCACGCGCTGCCCAAGGACCTG
AAGCCCGGGCAGTGGGCGTCGCTGTGGGAGCTGACCGGCGGCACGGCCGACGGATCCTTC
GACGGTACGGCGGGCGGTGGCGCGGCCGGATCGCACGGGGCGGCTCGGGTCGGGGCCGGT
CACCCGGGCGGCCGGGTGTCCGCGAGCCGGCGGGGCGTGCCGCAGGCGCGGCGCGGCCGG
GGGCATGCGGTACGGAGCTCCACGGGGACCGAGCCGAGGTGGGGCAGGGGGCGGGCGGAG
AGCGCGTGA
PF00550
PP-binding
PF00109
ketoacyl-synt
PF02801
Ketoacyl-synt_C
PF00698
Acyl_transf_1
PF00975
Thioesterase
function
cofactor binding
function
transferase activity
function
hydrolase activity, acting on ester bonds
function
binding
function
catalytic activity
function
hydrolase activity
process
biosynthesis
process
organic acid metabolism
process
carboxylic acid metabolism
process
physiological process
process
fatty acid metabolism
process
fatty acid biosynthesis
process
metabolism
process
cellular metabolism
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object