2-Hydroxy-2-methyl-3-oxobutanoic acid
PubChem CID: 22
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| Compound Synonyms | 2-Acetolactate, 918-44-5, 2-hydroxy-2-methyl-3-oxobutanoic acid, DL-Acetolactic acid, Butanoic acid, 2-hydroxy-2-methyl-3-oxo-, 2-acetyllactic acid, QV9C4ZW4PY, 2-HYDROXY-2-METHYL-3-OXO-BUTANOIC ACID, 2-Acetolactic acid, (+/-)-, Acetoacetic acid, 2-hydroxy-2-methyl-, 2-Hydroxy-2-methyl-3-oxobutanoicacid, UNII-QV9C4ZW4PY, SCHEMBL61227, BDBM82146, CHEBI:16444, DTXSID801343582, LMFA01050472, AKOS006380884, C00900, Q27101908 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 9.0 |
| Description | 2-Acetolactate is involved in the butanoate metabolism and pantothenate and CoA biosynthesis pathways. In the butanoate metabolism pathway, 2-Acetolactate is created from 2-(alpha-Hydroxyethyl)thiamine diphosphate by acetolactate synthase [EC:2.2.1.6]. 2-Acetolactate is then converted to (R)-Acetoin by acetolactate decarboxylase [EC:4.1.1.5]. In the pantothenate and CoA pathway, 2-Acetolactate is irreversibly created from pyruvate by acetolactate synthase [EC:2.2.1.6]. 2-Acetolactate is then irreversibly converted to 2,3-Dihydroxy-3-methylbutanoate by ketol-acid reductoisomerase [EC:1.1.1.86]. [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 151.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-2-methyl-3-oxobutanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C5H8O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NMDWGEGFJUBKLB-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | -0.072 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | -0.981 |
| Synonyms | 2-Acetolactic acid |
| Compound Name | 2-Hydroxy-2-methyl-3-oxobutanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 132.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 132.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 132.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.07351299999999983 |
| Inchi | InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8) |
| Smiles | CC(=O)C(C)(C(=O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients