Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07896"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| ns1:description |
"
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
Phenols and Derivatives
Alpha Hydroxy Acids and Derivatives
Polyols
Secondary Alcohols
Enols
Enolates
Carboxylic Acids
Polyamines
Aldehydes
phenol derivative
hydroxy acid
alpha-hydroxy acid
polyol
secondary alcohol
polyamine
enolate
enol
carboxylic acid derivative
carboxylic acid
alcohol
aldehyde
logP
0.86
ALOGPS
logS
-1.3
ALOGPS
Water Solubility
7.69e+00 g/l
ALOGPS
logP
0.59
ChemAxon
IUPAC Name
(2S)-2-hydroxy-2-(4-hydroxyphenyl)acetic acid
ChemAxon
Traditional IUPAC Name
(S)-hydroxy(4-hydroxyphenyl)acetic acid
ChemAxon
Molecular Weight
168.1467
ChemAxon
Monoisotopic Weight
168.042258744
ChemAxon
SMILES
[H][C@@](O)(C(O)=O)C1=CC=C(O)C=C1
ChemAxon
Molecular Formula
C8H8O4
ChemAxon
InChI
InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1
ChemAxon
InChIKey
InChIKey=YHXHKYRQLYQUIH-ZETCQYMHSA-N
ChemAxon
Polar Surface Area (PSA)
77.76
ChemAxon
Refractivity
40.68
ChemAxon
Polarizability
15.63
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
3.3
ChemAxon
pKa (strongest basic)
-4.1
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
439940
PubChem Substance
99444367
ChemSpider
388970
PDB
HHH
BE0004115
4-hydroxymandelate synthase
Amycolatopsis orientalis
# 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
4-hydroxymandelate synthase
Amino acid transport and metabolism
None
4.59
38338.2
Amycolatopsis orientalis
GenBank Gene Database
AJ223998
GenBank Protein Database
2894184
UniProtKB
O52791
UniProt Accession
HMAS_AMYOR
>PCZA361.1
MQNFEIDYVEMYVENLEVAAFSWVDKYAFAVAGTSRSADHRSIALRQGQVTLVLTEPTSD
RHPAAAYLQTHGDGVADIAMATSDVAAAYEAAVRAGAEAVRAPGQHSEAAVTTATIGGFG
DVVHTLIQRDGTSAELPPGFTGSMDVTNHGKGDVDLLGIDHFAICLNAGDLGPTVEYYER
ALGFRQIFDEHIVVGAQAMNSTVVQSASGAVTLTLIEPDRNADPGQIDEFLKDHQGAGVQ
HIAFNSNDAVRAVKALSERGVEFLKTPGAYYDLLGERITLQTHSLDDLRATNVLADEDHG
GQLFQIFTASTHPRHTIFFEVIERQGAGTFGSSNIKALYEAVELERTGQSEFGAARR
>1476 bp
ATGTCGGTCGAAGACTTCGATGTGGTTGTTGCTGGTGGCGGGCCTGCCGGTTCGACCGTG
GCCACCTTGGTGGCGATGCAGGGGCATCGGGTGCTGTTGCTGGAGAAAGAGGTCTTTCCC
CGGTACCAGATCGGTGAGTCGCTGCTGCCTGCCACGGTGCACGGGGTGTGCCGGATGCTC
GGCATCACGGACGAGCTGGCCAATGCCGGGTTCCCGGTGAAGCGGGGCGGCACTTTCCGC
TGGGGTGCGCGTCCGGAGCCGTGGACGTTCCACTTCGGTATCTCCGCCAAGATGGCGGGC
TCGACGTCGCACGCCTATCAGGTCGAGCGGGCGCGGTTCGACGAGATCTTGCTGAACAAC
GCCAAGCGCAAGGGCGTGGTCGTGCGGGAAGGGTCCCCGGTCACCGATGTGGTGGAAGAC
GGTGAGCGGGTCACCGGTCTGCGGTACACCGACGCCGATGGCAACGAGCGTGAAGTGTCA
GCGCGCTTCGTGATCGACGCGTCGGGCAACAAGAGCCGCCTCTACTCCAAGGTCGGCGGT
TCGCGGAACTACTCGGAGTTCTTCCGCAGCCTCGCGCTGTTCGGCTACTTCGAGGGTGGC
AAGCGGCTGCCCGCGCCGGTCTCGGGAAACATCCTGAGCGTTGCCTTCGACAGCGGCTGG
TTCTGGTACATCCCGCTGAGCGACACGCTGACCAGCGTCGGCGCGGTGGTGCGCCGGGAG
GACGCCGAGAAGATCCAGGGTGACCGGGAGAAGGCGCTCAACGCCCTGATCGCCGAGTGC
CCGCTGATCTCGGAGTACCTCGCGAACGCGACCAGGGTGACGACCGGCAAGTACGGGGAG
TTACGCGTCCGCAAGGACTACTCCTACCAGCAGGAGACCTACTGGCGGCCGGGGATGATC
CTGATCGGCGACGCCGCGTGCTTCGTGGACCCGGTGTTCTCGTCCGGTGTGCACCTGGCG
ACCTACAGCGCGCTGCTCGCGGCCCGGTCAATCAACAGCGTCCTGGCGGGCGATCTGGAC
GAGAAGACCGCACTGAACGAGTTCGAAATGCGGTATCGCCGCGAGTACGGGGTGTTCTAC
GAGTTCCTCGTGTCGTTCTATCAGATGAACGTGAATGAGGAGTCGTATTTCTGGCAGGCC
AAGAAGGTCACGCAGAACCAGAGCACCGATATCGAGTCGTTCGTCGAACTGATCGGTGGG
GTGTCGTCCGGTGAGACCGCGCTGACGGCCGCTGACCGGATCGCCGCGCGCAGTGCCGAA
TTCGCCGCGGCCGTGGACCAGATGGCCAGCGGCGACGGCGACAACATGGTGCCGATGTTC
AAGTCGACGGTGGTCAAGCAGGCGATGCAGGAAGCGGGCCAGGTCCAGATGAAGGCGCTG
CTCGGCGAGGACGCCGAACCCGAGCTGCCGCTGTTCCCCGGCGGCCTGGTGACCTCGCCC
GACGGAATGAAATGGCTGCCGCACCATCCGGCATGA
PF00903
Glyoxalase
function
oxidoreductase activity
function
oxidoreductase activity, acting on single donors with incorporation of molecular oxygen
function
oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
function
4-hydroxyphenylpyruvate dioxygenase activity
function
catalytic activity
process
amino acid and derivative metabolism
process
aromatic amino acid family metabolism
process
physiological process
process
metabolism
process
cellular metabolism
process
amino acid metabolism
"
|
| rdfs:label |
"(2S)-hydroxy(4-hydroxyphenyl)ethanoic acid"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object