Alpha-Ketoisovaleric acid
PubChem CID: 49
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| Compound Synonyms | 3-Methyl-2-oxobutanoic acid, 759-05-7, 3-methyl-2-oxo-butanoic acid, 2-Ketoisovaleric acid, alpha-Ketoisovalerate, alpha-Ketoisovaleric acid, 3-Methyl-2-oxobutyric acid, alpha-ketovaline, 2-oxoisovalerate, 2-Oxoisovaleric acid, Dimethylpyruvic acid, Butanoic acid, 3-methyl-2-oxo-, 2-ketovaline, 2-Oxo-3-methylbutanoic acid, 2-keto-3-methylbutyric acid, Isopropylglyoxylic acid, 3-methyl-2-oxobutanoate, alpha-oxoisovalerate, KETOVALINE, alpha-Oxoisovaleric acid, 2-Ketoisovalerate, 2-oxo-3-methylbutanoate, alpha-keto-isovaleric acid, 2-Oxo-3-methylbutyric acid, 2-oxoisopentanoate, Dimethylpyruvate, a-Oxoisovalerate, a-Ketoisovalerate, 3-Methyl-2-oxobuttersaeure, Isopropylglyoxylate, a-keto-Isovalerate, 3-methyl-2-oxo-Butyric acid, a-Oxoisovaleric acid, 2-Ketoisvaleric acid, CHEBI:16530, a-keto-Isovaleric acid, a-Oxo-b-methylbutyrate, alpha-keto-valine, (RS)-3-Methyl-2-oxobuttersaeure, a-keto-b-Methylbutyrate, 2-Oxo-3-methylbutyrate, 2-keto-3-Methylbutyrate, 3-Methyl-2-oxobutinoate, EINECS 212-065-4, MFCD00040427, 2-Oxo-3-methyl-butyrate, 3-methyl-2-oxo-Butyrate, 3-methyl-2-oxo-Butanoate, a-Oxo-b-methylbutyric acid, a-keto-b-Methylbutyric acid, alpha-Oxo-beta-methylbutyrate, 3-Methyl-2-oxobutinoic acid, 2-OXO-ISOVALERIC ACID, alpha-keto-beta-Methylbutyrate, 3-methyl-2-oxo butanoic acid, CHEMBL146554, alpha-oxo-beta-methylbutyricacid, DTXSID6061078, alpha-Oxo-beta-methylbutyric acid, .ALPHA.-OXOISOVALERIC ACID, alpha-keto-beta-Methylbutyric acid, .ALPHA.-KETOISOVALERIC ACID, FEMA NO. 3869, ACID-, 2-Oxo-3-methylbutanoic acid >90%, 34P71D50E0, 3-METHYL-2-OXOBUTANOIC ACID [FHFI], .ALPHA.-OXO-.BETA.-METHYLBUTYRIC ACID, 3-methyl-2-ketobutanoic acid, a-ketoisovaleric acid, KIV, UNII-34P71D50E0, Valine, 2-oxo-, 2-keto-isovaleric acid, 3-METHYL-2-OXOBUTYRIC ACIDDISCONTINUED, bmse000101, 3-Methyl-2-oxobutanoicacid, SCHEMBL42329, DTXCID5047823, QHKABHOOEWYVLI-UHFFFAOYSA-N, HY-W006057R, .ALPHA.-KETO-ISOVALERIC ACID, BDBM50390989, LMFA01020274, s6148, AKOS006272906, CS-W006057, DB04074, DS-0555, HY-W006057, 3-Methyl-2-oxobutanoic acid (Standard), FO153267, SY005235, DB-075036, ALPHA-KETOISOVALERIC ACID, KETOVALINE, NS00014308, C00141, EN300-142834, Q2823217, 9131EA12-7229-4467-B548-60787FD0B557, 212-065-4 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 8.0 |
| Pathway Kegg Map Id | map00280 |
| Description | Flavouring ingredient for use in butter-type flavours. Found in banana, bread, cheeses, asparagus, beer and cocoa Alpha-ketoisovaleric acid is a branched chain organic acid which is a precursor to leucine and valine synthesis. It is also a degradation product from valine. The enzyme dihydroxy-acid dehydratase catalyzes the fourth step in the biosynthesis of isoleucine and valine, through the dehydration of 2, 3-dihydroxy-isovaleic acid into alpha-ketoisovaleric acid. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 115.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | P11177, P08559, P29803, P10515, P21953, P54687, O15382 |
| Uniprot Id | P11177, P08559, P29803, P10515, P21953, P12694, P54687, O15382, O15427, P53985, O60669, Q66HS9, P53987 |
| Iupac Name | 3-methyl-2-oxobutanoic acid |
| Prediction Hob | 1.0 |
| Class | Keto acids and derivatives |
| Xlogp | 0.7 |
| Superclass | Organic acids and derivatives |
| Subclass | Short-chain keto acids and derivatives |
| Molecular Formula | C5H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QHKABHOOEWYVLI-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | 0.261 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | -0.038 |
| Synonyms | 2-keto-3-Methylbutyrate, 2-keto-3-Methylbutyric acid, 2-KETO-ISOVALERATE, 2-Ketoisovalerate, 2-Ketoisovaleric acid, 2-Ketoisvaleric acid, 2-Ketovaline, 2-oxo-3-Methyl-butyrate, 2-oxo-3-Methylbutanoate, 2-Oxo-3-methylbutanoic acid, 2-Oxo-3-methylbutyrate, 2-Oxo-3-methylbutyric acid, 2-Oxoisopentanoic acid, 2-Oxoisovalerate, 2-Oxoisovaleric acid, 3-methyl-2-oxo-Butanoate, 3-methyl-2-oxo-Butanoic acid, 3-methyl-2-oxo-Butyrate, 3-methyl-2-oxo-Butyric acid, 3-Methyl-2-oxobutanoate, 3-Methyl-2-oxobutinoate, 3-Methyl-2-oxobutinoic acid, 3-Methyl-2-oxobutyrate, 3-Methyl-2-oxobutyric acid, A-keto-b-methylbutyrate, A-keto-b-methylbutyric acid, A-keto-isovalerate, A-keto-isovaleric acid, A-ketoisovalerate, a-Ketoisovaleric acid, a-Ketovaline, A-oxo-b-methylbutyrate, A-oxo-b-methylbutyric acid, a-oxo-b-Methylbutyricacid, A-oxoisovalerate, A-oxoisovaleric acid, Alpha-keto-beta-methylbutyrate, Alpha-keto-beta-methylbutyric acid, Alpha-keto-isovalerate, Alpha-keto-isovaleric acid, Alpha-keto-valine, Alpha-ketoisopentanoic acid, Alpha-ketoisovalerate, Alpha-ketoisovaleric acid, alpha-Ketovaline, Alpha-oxo-beta-methylbutyrate, Alpha-oxo-beta-methylbutyric acid, alpha-oxo-beta-Methylbutyricacid, Alpha-oxoisovalerate, Alpha-oxoisovaleric acid, Butanoic acid, 3-methyl-2-oxo-, Dimethylpyruvate, Dimethylpyruvic acid, FEMA 3869, Isopropylglyoxylate, Isopropylglyoxylic acid, Ketovaline, KIV, α-keto-isovalerate, α-keto-isovaleric acid, α-ketovaline, α-oxo-β-methylbutyricacid, α-oxoisovalerate, α-oxoisovaleric acid, 2-Keto-3-methylbutyric acid, 2-oxo-3-Methylbutanoic acid, 2-oxo-3-Methylbutyric acid, alpha-Keto-isovaleric acid, alpha-Oxoisovaleric acid, 2-Oxoisopentanoate, 2-Keto-3-methylbutyrate, 2-oxo-3-Methylbutyrate, 3-Methyl-2-oxobutanoic acid, a-Keto-isovalerate, a-Keto-isovaleric acid, alpha-Keto-isovalerate, Α-keto-isovalerate, Α-keto-isovaleric acid, Α-ketovaline, Α-oxo-β-methylbutyricacid, a-Oxoisovalerate, a-Oxoisovaleric acid, alpha-Oxoisovalerate, Α-oxoisovalerate, Α-oxoisovaleric acid, a-Ketoisovalerate, alpha-Ketoisovalerate, Α-ketoisovalerate, Α-ketoisovaleric acid, 3-Methyl-2-oxo-butanoate, 3-Methyl-2-oxo-butanoic acid, 3-Methyl-2-oxo-butyrate, 3-Methyl-2-oxo-butyric acid, a-Keto-b-methylbutyrate, a-Keto-b-methylbutyric acid, a-oxo-b-Methylbutyrate, a-oxo-b-Methylbutyric acid, alpha-Keto-beta-methylbutyrate, alpha-Keto-beta-methylbutyric acid, alpha-oxo-beta-Methylbutyrate, alpha-oxo-beta-Methylbutyric acid, alpha-Ketoisopentanoic acid, alpha-Ketoisovaleric acid |
| Substituent Name | Methyl-branched fatty acid, Short-chain keto acid, Branched fatty acid, Fatty acyl, Alpha-keto acid, Alpha-hydroxy ketone, Ketone, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Compound Name | Alpha-Ketoisovaleric acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 116.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -0.8752191999999998 |
| Inchi | InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) |
| Smiles | CC(C)C(=O)C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Short-chain keto acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients