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1264-45-5 | Coenzyme A, S-(hydrogen 2-methylpropanedioate)
CAS No: 1264-45-5 Catalog No: AG000SQV MDL No:
Product Description
Catalog Number:
AG000SQV
Chemical Name:
Coenzyme A, S-(hydrogen 2-methylpropanedioate)
CAS Number:
1264-45-5
Molecular Formula:
C25H40N7O19P3S
Molecular Weight:
867.6069
IUPAC Name:
3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-3-oxopropanoic acid
InChI:
InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12?,13-,16-,17-,18+,22-/m1/s1
InChI Key:
MZFOKIKEPGUZEN-FBMOWMAESA-N
SMILES:
O=C(NCCSC(=O)C(C(=O)O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
Properties
Complexity:
1530
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
867.131g/mol
Formal Charge:
0
Heavy Atom Count:
55
Hydrogen Bond Acceptor Count:
24
Hydrogen Bond Donor Count:
10
Isotope Atom Count:
0
Molecular Weight:
867.606g/mol
Monoisotopic Mass:
867.131g/mol
Rotatable Bond Count:
22
Topological Polar Surface Area:
426A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-5.4
Literature
| Title | Journal |
|---|---|
| LC-MS/MS quantification of short-chain acyl-CoA's in Escherichia coli demonstrates versatile propionyl-CoA synthetase substrate specificity. | Letters in applied microbiology 20120201 |
| Ethylmalonyl-CoA decarboxylase, a new enzyme involved in metabolite proofreading. | The Journal of biological chemistry 20111216 |
| Enhanced production of ansamitocin P-3 by addition of Mg2+ in fermentation of Actinosynnema pretiosum. | Bioresource technology 20111101 |
| A combined approach of classical mutagenesis and rational metabolic engineering improves rapamycin biosynthesis and provides insights into methylmalonyl-CoA precursor supply pathway in Streptomyces hygroscopicus ATCC 29253. | Applied microbiology and biotechnology 20110901 |
| Biochemical characteristization of propionyl-coenzyme a carboxylase complex of Streptomyces toxytricini. | Journal of microbiology (Seoul, Korea) 20110601 |
| Genetic disorders of vitamin B₁₂ metabolism: eight complementation groups--eight genes. | Expert reviews in molecular medicine 20101101 |
| Investigating the role of native propionyl-CoA and methylmalonyl-CoA metabolism on heterologous polyketide production in Escherichia coli. | Biotechnology and bioengineering 20100215 |
| Enhanced FK506 production in Streptomyces clavuligerus CKD1119 by engineering the supply of methylmalonyl-CoA precursor. | Journal of industrial microbiology & biotechnology 20091201 |
| The changing patterns of covalent active site occupancy during catalysis on a modular polyketide synthase multienzyme revealed by ion-trap mass spectrometry. | The FEBS journal 20091201 |
| DFT and ONIOM(DFT:MM) studies on Co-C bond cleavage and hydrogen transfer in B12-dependent methylmalonyl-CoA mutase. Stepwise or concerted mechanism? | Journal of the American Chemical Society 20090415 |
| Metabolite profiling uncovers plasmid-induced cobalt limitation under methylotrophic growth conditions. | PloS one 20090101 |
| CE assay of methylmalonyl-coenzyme-a mutase activity. | Electrophoresis 20070601 |
| Metabolic engineering of Pseudomonas putida for methylmalonyl-CoA biosynthesis to enable complex heterologous secondary metabolite formation. | Chemistry & biology 20061201 |
| Quantitative analysis of mitochondrial protein expression in methylmalonic acidemia by two-dimensional difference gel electrophoresis. | Journal of proteome research 20060701 |
| Metabolic pathway engineering for complex polyketide biosynthesis in Saccharomyces cerevisiae. | FEMS yeast research 20060101 |
| Characterization of four variant forms of human propionyl-CoA carboxylase expressed in Escherichia coli. | The Journal of biological chemistry 20050729 |
| Dissecting the mechanism and assembly of a complex virulence mycobacterial lipid. | Molecular cell 20050304 |
| Transcarboxylase: one of nature's early nanomachines. | IUBMB life 20041001 |
| Determination of the binding specificity of the 12S subunit of the transcarboxylase by saturation transfer difference NMR. | Organic & biomolecular chemistry 20040621 |
| Biosynthesis of the angiogenesis inhibitor borrelidin by Streptomyces parvulus Tü4055: insights into nitrile formation. | Molecular microbiology 20040601 |
| 6-Deoxyerythronolide B analogue production in Escherichia coli through metabolic pathway engineering. | Biochemistry 20031209 |
| Biochemical function of msl5 (pks8 plus pks17) in Mycobacterium tuberculosis H37Rv: biosynthesis of monomethyl branched unsaturated fatty acids. | Journal of bacteriology 20030801 |
| Metabolic engineering of Escherichia coli for improved 6-deoxyerythronolide B production. | Journal of industrial microbiology & biotechnology 20030801 |
| Transcarboxylase 12S crystal structure: hexamer assembly and substrate binding to a multienzyme core. | The EMBO journal 20030515 |
| Enzymatic formation of unnatural novel polyketides from alternate starter and nonphysiological extension substrate by chalcone synthase. | Organic letters 20030417 |
| Characterization of acetyl-CoA/propionyl-CoA carboxylase in Metallosphaera sedula. Carboxylating enzyme in the 3-hydroxypropionate cycle for autotrophic carbon fixation. | European journal of biochemistry 20030201 |
| HPLC assay for methylmalonyl-CoA epimerase. | Analytical and bioanalytical chemistry 20030201 |
| Quantitative analysis of loading and extender acyltransferases of modular polyketide synthases. | Biochemistry 20030114 |
| Substrate binding induces a cooperative conformational change in the 12S subunit of transcarboxylase: Raman crystallographic evidence. | Biochemistry 20020903 |
| Assay of the concentration and (13)C isotopic enrichment of propionyl-CoA, methylmalonyl-CoA, and succinyl-CoA by gas chromatography-mass spectrometry. | Analytical biochemistry 20020601 |
| Energetics and kinetics of lactate fermentation to acetate and propionate via methylmalonyl-CoA or acrylyl-CoA. | FEMS microbiology letters 20020521 |
| Genetic approaches for controlling ratios of related polyketide products in fermentation processes. | Journal of industrial microbiology & biotechnology 20011201 |
| Biosynthesis of complex polyketides in a metabolically engineered strain of E. coli. | Science (New York, N.Y.) 20010302 |
| Microbiology. Possible new route to polyketide synthesis. | Science (New York, N.Y.) 20010302 |
| Crystallization and preliminary X-ray analysis of the 12S central subunit of transcarboxylase from Propionibacterium shermanii. | Acta crystallographica. Section D, Biological crystallography 20010201 |
| Precursor supply for polyketide biosynthesis: the role of crotonyl-CoA reductase. | Metabolic engineering 20010101 |
| Enhancing the atom economy of polyketide biosynthetic processes through metabolic engineering. | Biotechnology progress 20010101 |
| Purification and partial characterization of 3-hydroxyisobutyryl-coenzyme A hydrolase of rat liver. | The Journal of biological chemistry 19940513 |
| The absolute configuration of methylmalonyl coenzyme A and stereochemistry of the methymalonyl coenzyme A mutase reaction. | The Journal of biological chemistry 19660225 |
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