Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01930"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"2,4-Dihydroxy-3,3-Dimethyl-Butyrate"
|
| rdf:type | |
| drugbank:description |
"
470-29-1
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
Primary Alcohols
Polyamines
Carboxylic Acid Salts
Enolates
Aldehydes
enolate
primary alcohol
carboxylic acid derivative
carboxylic acid salt
polyamine
aldehyde
logP
-0.34
ALOGPS
logS
0.46
ALOGPS
Water Solubility
4.73e+02 g/l
ALOGPS
logP
-0.49
ChemAxon
IUPAC Name
(2R)-2,4-dihydroxy-3,3-dimethylbutanoate
ChemAxon
Traditional IUPAC Name
(R)-pantoate
ChemAxon
Molecular Weight
147.1491
ChemAxon
Monoisotopic Weight
147.06573384
ChemAxon
SMILES
CC(C)(CO)[C@@H](O)C([O-])=O
ChemAxon
Molecular Formula
C6H11O4
ChemAxon
InChI
InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1
ChemAxon
InChIKey
InChIKey=OTOIIPJYVQJATP-BYPYZUCNSA-M
ChemAxon
Polar Surface Area (PSA)
80.59
ChemAxon
Refractivity
44.85
ChemAxon
Polarizability
13.98
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
3.96
ChemAxon
pKa (strongest basic)
-2.8
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
ChEBI
15980
PubChem Compound
5289105
PubChem Substance
46507436
KEGG Compound
C00522
ChemSpider
2532948
PDB
PAF
BE0001387
Pantothenate synthetase
Mycobacterium tuberculosis
# 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
Pantothenate synthetase
Coenzyme transport and metabolism
ATP + (R)-pantoate + beta-alanine = AMP + diphosphate + (R)-pantothenate
panC
None
5.96
32678.0
Mycobacterium tuberculosis
GenBank Gene Database
BX842583
GenBank Protein Database
2113975
UniProtKB
P0A5R0
UniProt Accession
PANC_MYCTU
EC 6.3.2.1
Pantoate-activating enzyme
Pantothenate synthetase
>Pantoate--beta-alanine ligase
MTIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGS
VVVVSIFVNPMQFGAGEDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQP
GPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVA
VVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLD
AAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTFAGTDRPDGYR
AILESHWRN
>930 bp
TCAGTTTCTCCAATGTGATTCGAGGATTGCCCGGTATCCGTCCGGGCGGTCGGTGCCGGC
GAAAGTTCCGATTTCAATCGCAATGTTGTCCAGCAGCCTGGTGGTGCCAAGCCGGGCAGC
AACCAGCAGCCGACCGGAACCGTTGAGCGGCATCGGGCCAAGCCCGATATCGCGCAGCTC
CAGGTAGTCGACCGCCACGCCGGGTGCAGCGTCGAGCACCGCACGGGCGGCATCCAGCGC
GGCCTGCGCGCCAGCCGTTGCCGCATGCGCTGCGGCCGTTAGCGCCGCCGAGAGCGCGAC
GGCCGCCGCACGCTGGGCCGGGTCCAGGTAGCGGTTGCGCGACGACATCGCCAGCCCGTC
GGCTTCGCGCACGGTCGGCACGCCGACCACCGCGACATCGAGGTTGAAGTCCGCGACCAG
CTGCCGGATCAGCACCAGCTGCTGGTAGTCCTTCTCACCGAAGAACACCCGATCCGGGCG
CACGATCTGCAGCAGCTTTAGCACGACCGTCAGCACGCCGGCGAAATGGGTTGGCCGCGG
GCCGCCCTCGAGTTCGGCGGCCAACGGACCGGGTTGCACGGTGGTGCGCAGGCCGTCGGG
ATACATCGCCGCGGTAGTTGGCGTGAAAGCGATTTCCACGCCTTCGGCCCGCAGTTGCGC
CAGGTCGTCGTCCGGGGTGCGGGGATAGGCGTCGAGATCTTCCCCGGCACCGAATTGCAT
CGGGTTGACGAAGATCGACACGACGACGACCGATCCGGGCACCCGCTTGGCCGCACGCAC
CAACGCGAGGTGGCCTTCGTGCAGCGCACCCATAGTAGGCACCAACATCACTCGCCGGCC
GGTGAGTCGCAGTGCGCGACTGACATCGGCGACATCCCCCGGTGCCGAGTACACATTGAG
TTCACCGGGATGGAACGCAGGAATCGTCAT
PF02569
Pantoate_ligase
function
ligase activity
function
ligase activity, forming carbon-nitrogen bonds
function
acid-amino acid ligase activity
function
pantoate-beta-alanine ligase activity
function
catalytic activity
process
metabolism
process
cellular metabolism
process
cofactor metabolism
process
coenzyme metabolism
process
coenzyme biosynthesis
process
physiological process
process
pantothenate biosynthesis
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt
The resource does not appear as an object