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138320-11-3 | 2-Butanone, 1,3-dihydroxy-
CAS No: 138320-11-3 Catalog No: AG0018J2 MDL No:
Product Description
Catalog Number:
AG0018J2
Chemical Name:
2-Butanone, 1,3-dihydroxy-
CAS Number:
138320-11-3
Molecular Formula:
C4H8O3
Molecular Weight:
104.1045
IUPAC Name:
1,3-dihydroxybutan-2-one
InChI:
InChI=1S/C4H8O3/c1-3(6)4(7)2-5/h3,5-6H,2H2,1H3
InChI Key:
KXZUWTXQPYQEFV-UHFFFAOYSA-N
SMILES:
OCC(=O)C(O)C
Properties
Complexity:
69.3
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
104.047g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
104.105g/mol
Monoisotopic Mass:
104.047g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-1
Literature
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| Calculation of absolute protein-ligand binding affinity using path and endpoint approaches. | Biophysical journal 20060201 |
| A new measure for functional similarity of gene products based on Gene Ontology. | BMC bioinformatics 20060101 |
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| Biosynthesis of flavocoenzymes. | Natural product reports 20050601 |
| Potential anti-infective targets in pathogenic yeasts: structure and properties of 3,4-dihydroxy-2-butanone 4-phosphate synthase of Candida albicans. | Journal of molecular biology 20040820 |
| Metal sites in 3,4-dihydroxy-2-butanone 4-phosphate synthase from Methanococcus jannaschii in complex with the substrate ribulose 5-phosphate. | Acta crystallographica. Section D, Biological crystallography 20040701 |
| Structure of 3,4-dihydroxy-2-butanone 4-phosphate synthase from Methanococcus jannaschii in complex with divalent metal ions and the substrate ribulose 5-phosphate: implications for the catalytic mechanism. | The Journal of biological chemistry 20031024 |
| Temperature-dependent presteady state kinetics of lumazine synthase from the hyperthermophilic eubacterium Aquifex aeolicus. | The Journal of biological chemistry 20030926 |
| The crystal structure of a cockroach pheromone-binding protein suggests a new ligand binding and release mechanism. | The Journal of biological chemistry 20030808 |
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| Biosynthesis of riboflavin in archaea studies on the mechanism of 3,4-dihydroxy-2-butanone-4-phosphate synthase of Methanococcus jannaschii. | The Journal of biological chemistry 20021101 |
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| Biosynthesis of riboflavin. The reaction catalyzed by 6,7-dimethyl-8-ribityllumazine synthase can proceed without enzymatic catalysis under physiological conditions. | The Journal of organic chemistry 20010420 |
| Crystal structure of 3,4-dihydroxy-2-butanone 4-phosphate synthase of riboflavin biosynthesis. | Structure (London, England : 1993) 20010110 |
| Biosynthesis of riboflavin. | Vitamins and hormones 20010101 |
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