Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07381"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"S-Atrolactic Acid"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the phenylpropanoic acids. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid.
Phenylpropanoic Acids
Organic Compounds
Phenylpropanoids and Polyketides
Phenylpropanoic Acids
Phenylacetic Acid Derivatives
Alpha Hydroxy Acids and Derivatives
Tertiary Alcohols
Enolates
Carboxylic Acids
Polyamines
Aldehydes
hydroxy acid
alpha-hydroxy acid
benzene
tertiary alcohol
enolate
polyamine
carboxylic acid derivative
carboxylic acid
alcohol
aldehyde
(S)-2-Hydroxy-2-Phenylpropionic Acid
(S)-alpha-Methylmandelic acid
2-PHENYL-LACTIC ACID
logP
1.07
ALOGPS
logS
-0.93
ALOGPS
Water Solubility
1.97e+01 g/l
ALOGPS
logP
1.33
ChemAxon
IUPAC Name
(2S)-2-hydroxy-2-phenylpropanoic acid
ChemAxon
Traditional IUPAC Name
(S)-α-methylmandelic acid
ChemAxon
Molecular Weight
166.1739
ChemAxon
Monoisotopic Weight
166.062994186
ChemAxon
SMILES
C[C@@](O)(C(O)=O)C1=CC=CC=C1
ChemAxon
Molecular Formula
C9H10O3
ChemAxon
InChI
InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1
ChemAxon
InChIKey
InChIKey=NWCHELUCVWSRRS-VIFPVBQESA-N
ChemAxon
Polar Surface Area (PSA)
57.53
ChemAxon
Refractivity
43.42
ChemAxon
Polarizability
16.54
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
3.81
ChemAxon
pKa (strongest basic)
-4.2
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
ChEBI
40741
PubChem Compound
445144
PubChem Substance
99443852
ChemSpider
392870
PDB
APG
BE0001498
Mandelate racemase
Pseudomonas putida
# 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
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