Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03357"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(S)-Mandelic Acid"
|
| rdf:type | |
| drugbank:description |
"
90-64-2
experimental
This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid.
Phenylacetic Acid Derivatives
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenylacetic Acid Derivatives
Alpha Hydroxy Acids and Derivatives
Secondary Alcohols
Enolates
Carboxylic Acids
Polyamines
Aldehydes
hydroxy acid
alpha-hydroxy acid
secondary alcohol
polyamine
enolate
carboxylic acid
carboxylic acid derivative
alcohol
aldehyde
logP
0.66
ALOGPS
logS
-0.96
ALOGPS
Water Solubility
1.68e+01 g/l
ALOGPS
logP
0.9
ChemAxon
IUPAC Name
(2S)-2-hydroxy-2-phenylacetic acid
ChemAxon
Traditional IUPAC Name
(R)-mandelic acid
ChemAxon
Molecular Weight
152.1473
ChemAxon
Monoisotopic Weight
152.047344122
ChemAxon
SMILES
O[C@H](C(O)=O)C1=CC=CC=C1
ChemAxon
Molecular Formula
C8H8O3
ChemAxon
InChI
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1
ChemAxon
InChIKey
InChIKey=IWYDHOAUDWTVEP-ZETCQYMHSA-N
ChemAxon
Polar Surface Area (PSA)
57.53
ChemAxon
Refractivity
38.7
ChemAxon
Polarizability
14.66
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
3.75
ChemAxon
pKa (strongest basic)
-4.1
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Water Solubility
1.81E+005 mg/L (at 25 °C)
YALKOWSKY,SH & DANNENFELSER,RM (1992)
Melting Point
119 °C
PhysProp
logP
0.62
HANSCH,C ET AL. (1995)
pKa
3.41 (at 25 °C)
KORTUM,G ET AL (1961)
ChEBI
32800
PubChem Compound
439616
PubChem Substance
46507928
KEGG Compound
C01984
BindingDB
16420
PDB
SMN
BE0001498
Mandelate racemase
Pseudomonas putida
# 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
Mandelate racemase
Cell wall/membrane/envelope biogenesis
(S)-mandelate = (R)-mandelate
mdlA
None
6.04
38565.0
Pseudomonas putida
GenBank Gene Database
M19043
GenBank Protein Database
151352
UniProtKB
P11444
UniProt Accession
MANR_PSEPU
EC 5.1.2.2
MR
>Mandelate racemase
MSEVLITGLRTRAVNVPLAYPVHTAVGTVGTAPLVLIDLATSAGVVGHSYLFAYTPVALK
SLKQLLDDMAAMIVNEPLAPVSLEAMLAKRFCLAGYTGLIRMAAAGIDMAAWDALGKVHE
TPLVKLLGANARPVQAYDSHSLDGVKLATERAVTAAELGFRAVKTKIGYPALDQDLAVVR
SIRQAVGDDFGIMVDYNQSLDVPAAIKRSQALQQEGVTWIEEPTLQHDYEGHQRIQSKLN
VPVQMGENWLGPEEMFKALSIGACRLAMPDAMKIGGVTGWIRASALAQQFGIPMSSHLFQ
EISAHLLAATPTAHWLERLDLAGSVIEPTLTFEGGNAVIPDLPGVGIIWREKEIGKYLV
>1080 bp
ATGAGTGAAGTACTGATTACCGGCCTGAGGACGCGGGCCGTCAATGTCCCATTGGCCTAC
CCCGTTCACACCGCTGTTGGAACTGTTGGCACAGCGCCTCTTGTTCTGATCGACCTGGCC
ACCAGTGCCGGCGTGGTAGGCCATTCCTACCTGTTCGCATACACCCCCGTTGCGTTGAAG
TCGCTGAAGCAGCTCCTGGACGACATGGCAGCCATGATCGTCAACGAACCATTGGCACCG
GTTAGCTTGGAAGCCATGCTCGCAAAACGCTTCTGCCTGGCAGGTTATACGGGATTGATC
CGAATGGCCGCTGCTGGCATCGATATGGCAGCTTGGGATGCGCTGGGCAAGGTTCACGAA
ACGCCACTAGTAAAACTCCTCGGCGCGAACGCTCGACCAGTTCAGGCTTATGACAGCCAC
AGCTTGGATGGAGTCAAACTCGCGACTGAGCGCGCTGTGACCGCAGCAGAACTCGGATTC
CGGGCGGTTAAGACCAAGATCGGCTATCCGGCATTGGATCAAGATCTGGCAGTCGTGCGC
AGCATACGCCAAGCAGTAGGTGACGACTTCGGCATCATGGTCGACTACAACCAGAGTTTG
GATGTACCAGCCGCAATCAAACGCAGCCAGGCGCTGCAGCAAGAGGGCGTCACCTGGATT
GAAGAGCCGACGCTTCAACACGATTACGAAGGCCATCAGCGCATTCAAAGCAAGCTCAAT
GTGCCCGTCCAGATGGGTGAGAACTGGCTCGGCCCTGAGGAGATGTTCAAAGCATTGAGC
ATCGGTGCATGCCGGTTGGCTATGCCAGATGCAATGAAGATCGGTGGCGTGACGGGCTGG
ATCCGAGCCAGTGCACTCGCACAACAATTCGGTATTCCAATGTCCAGCCACCTGTTCCAA
GAAATCAGCGCTCACCTGCTAGCCGCCACCCCAACTGCGCATTGGCTGGAGCGTTTGGAT
CTCGCCGGCAGCGTCATCGAGCCTACTCTTACATTTGAGGGCGGAAATGCTGTGATTCCG
GATCTCCCTGGCGTTGGGATCATCTGGCGCGAGAAAGAAATCGGGAAATATCTGGTGTAA
PF01188
MR_MLE
PF02746
MR_MLE_N
function
catalytic activity
process
physiological process
process
metabolism
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object