2-Hydroxy-3-methyl-butanedioic Acid - CAS 608-41-3
Catalog: |
BB056197 |
Product Name: |
2-Hydroxy-3-methyl-butanedioic Acid |
CAS: |
608-41-3 |
Synonyms: |
3-Methylmalic Acid; β-Methylmalic Acid |
IUPAC Name: | 2-hydroxy-3-methylbutanedioic acid |
Description: | 2-Hydroxy-3-methyl-butanedioic Acid is used as a sole C source when metabolized by soil bacterium; Also, it is an intermediate used in the synthesis of 5-Methyl-2'-deoxy Cytidine-13C,15N2 (M295904), which is an isotopic analog of 5-Methyl-2'-deoxy Cytidine (M295900), a Cytidine (C998300) analog and also an isostere of Thymidine (T412000). |
Molecular Weight: | 148.11 |
Molecular Formula: | C5H8O5 |
Canonical SMILES: | CC(C(C(=O)O)O)C(=O)O |
InChI: | InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10) |
InChI Key: | NPYQJIHHTGFBLN-UHFFFAOYSA-N |
References: | Nakano, H., et al. J. Biochem., 70, 429-440 (1971); Sabini, E., et al. J. Med. Chem., 51, 4219 (2008), Sabini, E., et al. J. Mol. Biol., 378, 607 (2008). |
GHS Hazard Statement: | H318 (97.44%): Causes serious eye damage [Danger Serious eye damage/eye irritation] |
Precautionary Statement: | P264+P265, P280, P305+P354+P338, and P317 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
20559491 | 20100510 | On the chemistry, toxicology and genetics of the cyanobacterial toxins, microcystin, nodularin, saxitoxin and cylindrospermopsin | Marine drugs |
19343532 | 20090601 | Abnormal tricarboxylic acid cycle metabolites in isovaleric acidaemia | Journal of inherited metabolic disease |
17142460 | 20070216 | Characterization of the 2-hydroxy-acid dehydrogenase McyI, encoded within the microcystin biosynthesis gene cluster of Microcystis aeruginosa PCC7806 | The Journal of biological chemistry |
Complexity: | 152 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 148.03717335 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 148.03717335 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 94.8Ų |
Undefined Atom Stereocenter Count: | 2 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.8 |
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