Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08650"
| Predicate | Value (sorted: none) |
|---|---|
| ns1:description |
"
experimental
This compound belongs to the pyran carboxylic acids. These are compounds containing a pyran ring which bears a carboxylic acid group.
Pyran Carboxylic Acids
Organic Compounds
Heterocyclic Compounds
Pyrans
Pyran Carboxylic Acids and Derivatives
Oxanes
Dicarboxylic Acids and Derivatives
Secondary Alcohols
Polyols
Enolates
Ethers
Polyamines
Carboxylic Acids
dicarboxylic acid derivative
oxane
secondary alcohol
polyol
enolate
carboxylic acid
ether
carboxylic acid derivative
polyamine
alcohol
logP
-0.14
ALOGPS
logS
-0.47
ALOGPS
Water Solubility
7.81e+01 g/l
ALOGPS
logP
-0.36
ChemAxon
IUPAC Name
(1R,3S,5S,8R)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid
ChemAxon
Traditional IUPAC Name
(1R,3S,5S,8R)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid
ChemAxon
Molecular Weight
228.1987
ChemAxon
Monoisotopic Weight
228.063388116
ChemAxon
SMILES
[H][C@@]1(O)C=C[C@]2(C[C@]([H])(O[C@]1([H])C2)C(O)=O)C(O)=O
ChemAxon
Molecular Formula
C10H12O6
ChemAxon
InChI
InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1
ChemAxon
InChIKey
InChIKey=KRZHNRULRHECRF-JQCUSGDOSA-N
ChemAxon
Polar Surface Area (PSA)
104.06
ChemAxon
Refractivity
51.19
ChemAxon
Polarizability
20.32
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
3.31
ChemAxon
pKa (strongest basic)
-3.3
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
445314
PubChem Substance
99445121
ChemSpider
392988
PDB
TSO
BE0004364
Intracellular chorismate mutase
Mycobacterium tuberculosis
# 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
Intracellular chorismate mutase
Amino acid transport and metabolism
Rv0948c
None
6.97
11770.5
Mycobacterium tuberculosis
GenBank Gene Database
BX842575
GenBank Protein Database
2078076
UniProtKB
P64767
UniProt Accession
CHMU_MYCTU
>Uncharacterized protein Rv0948c/MT0975
MRPEPPHHENAELAAMNLEMLESQPVPEIDTLREEIDRLDAEILALVKRRAEVSKAIGKA
RMASGGTRLVHSREMKVIERYSELGPDGKDLAILLLRLGRGRLGH
>1113 bp
TTGAAACTCAACCGATTTGGTGCCGCCGTAGGTGTCCTGGCTGCGGGTGCGCTGGTGTTG
TCCGCGTGTGGTAACGACGACAATGTGACCGGGGGAGGTGCAACCACTGGCCAGGCGTCG
GCGAAGGTCGATTGCGGGGGGAAGAAGACACTCAAAGCCAGTGGGTCGACGGCGCAGGCC
AACGCGATGACCCGCTTTGTCAACGTGTTCGAGCAGGCCTGCCCCGGCCAAACCCTGAAC
TACACGGCCAATGGTTCGGGCGCTGGAATCAGCGAATTTAATGGCAACCAAACCGATTTC
GGTGGCTCAGATGTACCCCTGAGCAAGGACGAGGCCGCAGCGGCGCAGCGGCGTTGCGGC
TCGCCGGCGTGGAATCTGCCGGTGGTGTTCGGCCCGATCGCGGTTACCTACAACCTCAAC
AGCGTTTCCTCGCTAAATTTGGACGGCCCCACGTTGGCGAAGATCTTCAACGGCTCCATT
ACGCAGTGGAACAATCCCGCGATCCAGGCGCTGAACCGCGACTTCACGCTGCCAGGTGAG
CGGATTCACGTGGTGTTCCGCAGCGATGAGTCGGGGACCACGGACAACTTCCAGAGGTAC
CTGCAGGCCGCGTCCAACGGTGCGTGGGGTAAGGGCGCTGGAAAGTCGTTCCAAGGCGGC
GTCGGTGAGGGCGCGCGGGGTAACGATGGCACGTCAGCGGCCGCGAAGAACACCCCGGGG
TCGATCACCTACAACGAGTGGTCGTTCGCCCAGGCGCAGCACCTGACCATGGCCAACATC
GTCACTTCGGCTGGTGGGGACCCGGTGGCGATTACTATCGACTCGGTCGGCCAGACGATC
GCCGGGGCCACCATCTCCGGGGTGGGCAACGACCTGGTGCTCGACACGGACTCGTTCTAC
CGGCCGAAGCGTCCCGGCTCCTATCCGATCGTGTTAGCGACATACGAAATCGTTTGCTCG
AAGTATCCCGACTCGCAGGTTGGCACGGCTGTGAAGGCGTTCCTGCAGAGCACTATCGGC
GCCGGTCAAAGCGGCCTGGGGGACAACGGATACATCCCAATTCCGGACGAGTTCAAATCG
AGGCTGTCGACTGCGGTCAACGCGATCGCCTGA
PF01817
CM_2
function
intramolecular transferase activity
function
chorismate mutase activity
function
catalytic activity
function
isomerase activity
process
aromatic amino acid family biosynthesis
process
physiological process
process
metabolism
process
cellular metabolism
process
amino acid metabolism
process
amino acid and derivative metabolism
process
amino acid biosynthesis
BE0004365
Phospho-2-dehydro-3-deoxyheptonate aldolase AroG
Mycobacterium tuberculosis
# 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
Phospho-2-dehydro-3-deoxyheptonate aldolase AroG
aroG
Mycobacterium tuberculosis
UniProtKB
O53512
UniProt Accession
AROG_MYCTU
"
|
| rdfs:label |
"(1R,3S,5S,8R)-8-HYDROXY-2-OXABICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object