Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03517"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain.
Thia Fatty Acids
Organic Compounds
Lipids
Fatty Acids and Conjugates
Thia Fatty Acids
Straight Chain Fatty Acids
Polyamines
Thioethers
Enolates
Carboxylic Acid Salts
enolate
thioether
polyamine
carboxylic acid salt
carboxylic acid derivative
logP
0
ALOGPS
logS
-0.26
ALOGPS
Water Solubility
6.79e+01 g/l
ALOGPS
logP
0.39
ChemAxon
IUPAC Name
2-(methylsulfanyl)acetate
ChemAxon
Traditional IUPAC Name
(methylthio)acetate
ChemAxon
Molecular Weight
105.136
ChemAxon
Monoisotopic Weight
105.001025094
ChemAxon
SMILES
CSCC([O-])=O
ChemAxon
Molecular Formula
C3H5O2S
ChemAxon
InChI
InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1
ChemAxon
InChIKey
InChIKey=HGTBAIVLETUVCG-UHFFFAOYSA-M
ChemAxon
Polar Surface Area (PSA)
40.13
ChemAxon
Refractivity
35.96
ChemAxon
Polarizability
9.75
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
0
ChemAxon
pKa (strongest acidic)
4.36
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
ChEBI
18071
PubChem Compound
5179950
PubChem Substance
46508551
PDB
MTG
BE0001301
Monomeric sarcosine oxidase
Bacillus sp. (strain B-0618)
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423
unknown
Monomeric sarcosine oxidase
Amino acid transport and metabolism
Catalyzes the oxidative demethylation of sarcosine. Can also oxidize other secondary amino acids such as N-methyl-L- alanine
soxA
Cytoplasm
None
5.28
43182.0
Bacillus sp. (strain B-0618)
GenBank Gene Database
D16521
GenBank Protein Database
984788
UniProtKB
P40859
UniProt Accession
MSOX_BACB0
EC 1.5.3.1
MSOX
>Monomeric sarcosine oxidase
MSTHFDVIVVGAGSMGMAAGYQLAKQGVKTLLVDAFDPPHTNGSHHGDTRIIRHAYGEGR
EYVPLALRSQELWYELEKETHHKIFTKTGVLVFGPKGESAFVAETMEAAKEHSLTVDLLE
GDEINKRWPGITVPENYNAIFEPNSGVLFSENCIRAYRELAEARGAKVLTHTRVEDFDIS
PDSVKIETANGSYTADKLIVSMGAWNSKLLSKLNLDIPLQPYRQVVGFFESDESKYSNDI
DFPGFMVEVPNGIYYGFPSFGGCGLKLGYHTFGQKIDPDTINREFGVYPEDESNLRAFLE
EYMPGANGELKRGAVCMYTKTLDEHFIIDLHPEHSNVVIAAGFSGHGFKFSSGVGEVLSQ
LALTGKTEHDISIFSINRPALKESLQKTTI
>1173 bp
ATGAGCACACATTTTGATGTCATCGTTGTTGGAGCTGGATCAATGGGAATGGCGGCAGGT
TATCAATTAGCAAAGCAAGGAGTCAAAACATTATTAGTGGATGCATTTGATCCGCCGCAT
ACAAACGGAAGCCATCACGGTGATACTCGTATCATCCGCCATGCTTACGGTGAGGGAAGA
GAATATGTTCCTCTTGCATTAAGATCACAAGAGTTATGGTATGAACTAGAAAAAGAAACA
CACCATAAAATATTCACGAAAACGGGCGTACTCGTATTTGGTCCTAAAGGTGAATCGGCT
TTCGTTGCAGAAACGATGGAAGCGGCAAAGGAACATTCATTGACTGTTGATTTACTGGAA
GGTGATGAAATAAATAAGCGTTGGCCGGGTATAACGGTTCCGGAAAACTACAATGCTATT
TTCGAACCGAACTCAGGTGTATTATTCAGTGAAAATTGTATTCGTGCCTACCGCGAGTTA
GCTGAAGCGCGAGGTGCTAAAGTTCTAACACATACACGCGTTGAGGACTTTGACATTTCA
CCGGACTCAGTCAAAATCGAAACAGCAAATGGATCATACACAGCTGATAAATTAATTGTT
AGCATGGGAGCTTGGAATAGCAAACTACTTTCAAAACTAAATCTTGACATCCCATTACAG
CCATATCGTCAAGTGGTAGGTTTCTTTGAATCCGATGAATCAAAGTATAGCAATGATATT
GATTTCCCAGGATTCATGGTTGAAGTGCCAAATGGTATTTATTACGGATTCCCAAGCTTC
GGCGGCTGTGGATTGAAACTAGGATATCATACGTTCGGGCAGAAAATTGACCCTGATACA
ATTAATCGCGAATTTGGCGTTTATCCAGAAGATGAAAGTAATCTTCGCGCTTTCTTGGAA
GAATATATGCCAGGAGCAAATGGAGAGTTAAAAAGAGGGGCAGTCTGCATGTACACGAAA
ACATTAGATGAACATTTCATTATAGACTTACATCCTGAACATTCCAACGTAGTCATCGCT
GCCGGCTTCTCTGGCCATGGATTTAAGTTTTCCAGTGGAGTTGGTGAAGTGCTAAGTCAA
TTAGCTTTAACTGGTAAAACAGAGCACGATATTTCAATCTTCTCCATTAACCGTCCTGCT
TTGAAAGAATCGTTACAAAAAACAACTATCTAA
PF01266
DAO
function
oxidoreductase activity
function
oxidoreductase activity, acting on the CH-NH group of donors
function
oxidoreductase activity, acting on the CH-NH group of donors, oxygen as acceptor
function
sarcosine oxidase activity
function
catalytic activity
process
tetrahydrofolate metabolism
process
metabolism
process
cellular metabolism
process
generation of precursor metabolites and energy
process
electron transport
process
aromatic compound metabolism
process
folic acid and derivative metabolism
process
physiological process
"
|
| owl:sameAs | |
| rdf:type | |
| rdfs:label |
"[Methylthio]Acetate"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object