Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08650"

Predicate	Value (sorted: default)
rdfs:label	"(1R,3S,5S,8R)-8-HYDROXY-2-OXABICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID"
rdf:type	ns1:drugs
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 "

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

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