Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08548"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group.
Phosphonic Acid Esters
Organic Compounds
Organophosphorus Compounds
Organic Phosphonic Acids and Derivatives
Phosphonic Acid Esters
1,3-Dioxolanes
Organic Phosphonic Acids
Acetals
Polyamines
meta-dioxolane
phosphonic acid
ether
acetal
polyamine
logP
1.15
ALOGPS
logS
-1.5
ALOGPS
Water Solubility
9.50e+00 g/l
ALOGPS
logP
1.72
ChemAxon
IUPAC Name
{[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy}(hex-5-en-1-yl)phosphinic acid
ChemAxon
Traditional IUPAC Name
[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy(hex-5-en-1-yl)phosphinic acid
ChemAxon
Molecular Weight
278.2818
ChemAxon
Monoisotopic Weight
278.128310358
ChemAxon
SMILES
[H][C@]1(CO[P@](O)(=O)CCCCC=C)COC(C)(C)O1
ChemAxon
Molecular Formula
C12H23O5P
ChemAxon
InChI
InChI=1S/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m1/s1
ChemAxon
InChIKey
InChIKey=BUTLRPVAJSANIT-LLVKDONJSA-N
ChemAxon
Polar Surface Area (PSA)
64.99
ChemAxon
Refractivity
69.37
ChemAxon
Polarizability
28.82
ChemAxon
Rotatable Bond Count
8
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
1.36
ChemAxon
pKa (strongest basic)
-4.1
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
5289374
PubChem Substance
99445019
ChemSpider
4451360
PDB
SIL
BE0004332
Lipase EstA
Bacillus subtilis (strain 168)
# 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
Lipase EstA
Involved in triacylglycerol lipase activity
Active toward p-nitrophenyl esters and triacylglycerides with a marked preference for esters with C8 acyl groups
estA
Secreted
None
10.22
22791.1
Bacillus subtilis (strain 168)
GeneCards
estA
GenBank Gene Database
M74010
GenBank Protein Database
143154
UniProtKB
P37957
UniProt Accession
ESTA_BACSU
Lipase A
Triacylglycerol lipase
>Lipase estA
MKFVKRRIIALVTILMLSVTSLFALQPSAKAAEHNPVVMVHGIGGASFNFAGIKSYLVSQ
GWSRDKLYAVDFWDKTGTNYNNGPVLSRFVQKVLDETGAKKVDIVAHSMGGANTLYYIKN
LDGGNKVANVVTLGGANRLTTGKALPGTDPNQKILYTSIYSSADMIVMNYLSRLDGARNV
QIHGVGHIGLLYSSQVNSLIKEGLNGGGQNTN
>639 bp
ATGAAATTTGTAAAAAGAAGGATCATTGCACTTGTAACAATTTTGATGCTGTCTGTTACA
TCGCTGTTTGCGTTGCAGCCGTCAGCAAAAGCCGCTGAACACAATCCAGTCGTTATGGTT
CACGGTATTGGAGGGGCATCATTCAATTTTGCGGGAATTAAGAGCTATCTCGTATCTCAG
GGCTGGTCGCGGGACAAGCTGTATGCAGTTGATTTTTGGGACAAGACAGGCACAAATTAT
AACAATGGACCGGTATTATCACGATTTGTGCAAAAGGTTTTAGATGAAACGGGTGCGAAA
AAAGTGGATATTGTCGCTCACAGCATGGGGGGCGCGAACACACTTTACTACATAAAAAAT
CTGGACGGCGGAAATAAAGTTGCAAACGTCGTGACGGTTGGCGGCGCGAACCGTTTGACG
ACAGGCAAGGCGCTTCCGGGAACAGATCCAAATCAAAAGATTTTATACACATCCATTTAC
AGCAGTGCCGATATGATTGTCATGAATTACTTATCAAGATTAGATGGTGCTAGAAACGTT
CAAATCCATGGCGTTGGACACATCGGCCTTCTGTACAGCAGCCAAGTCAACAGCCTGATT
AAAGAAGGGCTGAACGGCGGGGGCCAGAATACGAATTAA
PF01674
Lipase_2
function
hydrolase activity, acting on ester bonds
function
carboxylic ester hydrolase activity
function
lipase activity
function
catalytic activity
function
hydrolase activity
process
lipid metabolism
process
lipid catabolism
process
physiological process
process
metabolism
process
primary metabolism
"
|
| rdf:type | |
| rdfs:label |
"[(4S)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HEX-5-ENYLPHOSPHONATE"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object