Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03357"

Predicate	Value (sorted: none)
ns1: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 Â°C) YALKOWSKY,SH & DANNENFELSER,RM (1992) Melting Point 119 Â°C PhysProp logP 0.62 HANSCH,C ET AL. (1995) pKa 3.41 (at 25 Â°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	?:EXPT02923
rdf:type	ns1:drugs
rdfs:label	"(S)-Mandelic Acid"

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt

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