Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02334"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.
Alpha Hydroxy Acids and Derivatives
Organic Compounds
Organic Acids and Derivatives
Hydroxy Acids and Derivatives
Alpha Hydroxy Acids and Derivatives
Sulfonyls
Organic Sulfites
Sulfonic Acids
Secondary Alcohols
Polyamines
Enolates
Carboxylic Acids
Aldehydes
sulfonic acid
organic sulfite
sulfonyl
sulfonic acid derivative
secondary alcohol
carboxylic acid derivative
polyamine
enolate
carboxylic acid
alcohol
aldehyde
logP
-1.8
ALOGPS
logS
-0.33
ALOGPS
Water Solubility
7.89e+01 g/l
ALOGPS
logP
-1.8
ChemAxon
IUPAC Name
(2R)-2-hydroxy-3-sulfopropanoic acid
ChemAxon
Traditional IUPAC Name
(R)-3-sulfolactic acid
ChemAxon
Molecular Weight
170.141
ChemAxon
Monoisotopic Weight
169.988508614
ChemAxon
SMILES
O[C@@H](CS(O)(=O)=O)C(O)=O
ChemAxon
Molecular Formula
C3H6O6S
ChemAxon
InChI
InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
ChemAxon
InChIKey
InChIKey=CQQGIWJSICOUON-REOHCLBHSA-N
ChemAxon
Polar Surface Area (PSA)
111.9
ChemAxon
Refractivity
28.78
ChemAxon
Polarizability
13.15
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
-1.6
ChemAxon
pKa (strongest basic)
-4.2
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
443250
PubChem Substance
46508552
ChemSpider
570835
PDB
3SL
BE0001437
Probable 2-phosphosulfolactate phosphatase
Clostridium acetobutylicum (strain ATCC 824 / DSM 792 / JCM 1419 / LMG 5710 / VKM B-1787)
# 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
Probable 2-phosphosulfolactate phosphatase
Coenzyme transport and metabolism
(2R)-2-phospho-3-sulfolactate + H(2)O = (2R)- 3-sulfolactate + phosphate
comB
None
7.09
26145.0
Clostridium acetobutylicum (strain ATCC 824 / DSM 792 / JCM 1419 / LMG 5710 / VKM B-1787)
GenBank Gene Database
AE001437
GenBank Protein Database
15026306
UniProtKB
Q97E82
UniProt Accession
COMB_CLOAB
EC 3.1.3.71
>Probable 2-phosphosulfolactate phosphatase
MKIDLIISADDIKEEKVKNKTAVVIDMLRATSVITTALNNGCKRVVPVLTVEEALKKVKE
YGKDAILGGERKGLKIEGFDFSNSPMEYTEDVVKGKTLIMTTTNGTRAIKGSETARDILI
GSVLNGEAVAEKIVELNNDVVIVNAGTYGEFSIDDFICSGYIINCVMDRMKKLELTDAAT
TAQYVYKTNEDIKGFVKYAKHYKRIMELGLKKDFEYCCKKDIVKLVPQYTNGEIL
>708 bp
TTATAAAATTTCTCCATTAGTGTACTGAGGTACTAATTTTACAATATCCTTTTTACAACA
ATATTCAAAGTCTTTTTTTAATCCTAGTTCCATTATTCTCTTATAATGTTTTGCATATTT
TACAAATCCTTTTATATCCTCATTAGTTTTATAAACATATTGAGCCGTGGTTGCTGCATC
TGTAAGCTCTAGCTTTTTCATTCTATCCATTACACAATTTATTATATATCCGCTACAAAT
AAAATCATCAATTGAAAATTCTCCATAGGTTCCTGCATTAACTATTACCACATCATTATT
AAGCTCTACTATTTTTTCTGCTACTGCTTCTCCATTAAGAACAGACCCTATAAGTATATC
CCTTGCTGTTTCTGATCCCTTTATGGCCCTGGTTCCATTTGTTGTTGTCATAATTAAAGT
TTTACCTTTTACAACATCTTCGGTATATTCCATAGGAGAATTAGAAAAATCAAAGCCCTC
TATTTTAAGGCCTTTTCTCTCTCCTCCTAAAATAGCATCTTTACCGTATTCTTTTACCTT
TTTTAAAGCCTCTTCAACTGTAAGTACTGGTACCACTCTTTTGCAGCCATTGTTTAAAGC
AGTTGTAATAACAGAGGTTGCCCTAAGCATATCTATTACAACAGCAGTTTTATTTTTTAC
CTTTTCTTCTTTTATATCATCAGCAGATATAATCAAATCTATTTTCAA
PF04029
2-ph_phosp
"
|
| owl:sameAs | |
| rdf:type | |
| rdfs:label |
"(R)-2-Hydroxy-3-Sulfopropanoic Acid"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object