Ketoleucine
PubChem CID: 70
Connections displayed (default: 10).
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| Compound Synonyms | 4-methyl-2-oxopentanoic acid, 816-66-0, 4-Methyl-2-oxovaleric acid, alpha-Ketoisocaproic acid, Ketoleucine, 2-Oxoisocaproate, alpha-ketoisocaproate, 2-OXO-4-METHYLPENTANOIC ACID, 4-methyl-2-oxopentanoate, Pentanoic acid, 4-methyl-2-oxo-, 2-Oxoisocaproic acid, alpha-oxoisocaproate, ketoisocaproate, 2-Oxoleucine, 2-ketoisocaproate, 2-Oxoisohexanoate, 4-methyl-2-oxo-pentanoic acid, .alpha.-Ketoisocaproic acid, alpha-Oxoisohexanoate, a-Ketoisocaproic acid, 2-KETOISOCAPROIC ACID, oxoisocaproate, a-Oxoisocaproate, Methyloxovalerate, 2-keto-4-Methylvalerate, 2-oxo-4-methylpentanoate, a-Ketoisocaproate, alpha-keto-isocaproic acid, oxoisocaproic acid, a-Ketoisocapronate, ketoisocaproic acid, 2-Oxo-4-methylvaleric acid, 2-keto-4-Methylvaleric acid, a-Oxoisocaproic acid, Isopropylpyruvic acid, methyloxovaleric acid, 4GUJ8AH400, alpha-Ketoisocapronate, alpha-keto-isocaproate, a-Ketoisocapronic acid, CHEBI:48430, alpha-Oxoisocaproic acid, 2-Oxo-4-methylvalerate, alpha-Ketoisocapronic acid, EINECS 212-435-5, MFCD00066204, 4-methyl-2-oxo-Valerate, 2-keto-4-methyl-pentanoate, 4-methyl-2-oxo-Valeric acid, 2-Keto-4-methylpentanoic acid, CHEMBL445647, DTXSID6061157, CHEBI:17865, 4-methyl-2-oxovalerate, UNII-4GUJ8AH400, 4-Methyl-2-oxovaleric acid, 2-Oxoisocaproic acid, Isobutylglyoxylic acid, Ketoleucine, ?-Ketoisocaproicacid, 4h7q, bmse000383, 4-methyl-2-oxopentanoicacid, 2K-4CH3-PENTANOATE, SCHEMBL43491, 4-methyl,2-oxopentanoic acid, 4-methyl-2-oxo pentanoic acid, GTPL4656, DTXCID4048226, 4-Methyl-2-oxopentanoic acid #, HY-W012722R, STR07443, BDBM50390988, s2987, AKOS009157216, CS-W013438, DB03229, HY-W012722, NCGC00246997-01, NCGC00246997-02, 4-Methyl-2-oxopentanoic acid (Standard), AC-15579, FK152625, DB-056548, K0025, NS00014567, 4-Methyl-2-oxovaleric acid, >=98.0% (T), C00233, D82408, EN300-182826, , A inverted exclamation mark-Ketoisocaproic acid, Q622421, FC872D44-3E9A-431D-9F84-6FEF64BFEF19, Z975823226 |
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| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 9.0 |
| Description | Ketoleucine, also known as alpha-ketoisocaproic acid or 2-oxoisocaproate, belongs to short-chain keto acids and derivatives class of compounds. Those are keto acids with an alkyl chain the contains less than 6 carbon atoms. Ketoleucine is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Ketoleucine can be found in a number of food items such as arctic blackberry, sesame, sea-buckthornberry, and soft-necked garlic, which makes ketoleucine a potential biomarker for the consumption of these food products. Ketoleucine can be found primarily in most biofluids, including saliva, blood, cerebrospinal fluid (CSF), and urine, as well as in human muscle, neuron and prostate tissues. Ketoleucine exists in all living species, ranging from bacteria to humans. In humans, ketoleucine is involved in the valine, leucine and isoleucine degradation. Ketoleucine is also involved in several metabolic disorders, some of which include methylmalonate semialdehyde dehydrogenase deficiency, propionic acidemia, 3-methylglutaconic aciduria type IV, and 3-methylglutaconic aciduria type I. Ketoleucine is a non-carcinogenic (not listed by IARC) potentially toxic compound. Ketoleucine is a metabolite that accumulates in Maple Syrup Urine Disease (MSUD) and shown to compromise brain energy metabolism by blocking the respiratory chain (T3DB). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 126.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P53987, Q66HS9, O15427 |
| Iupac Name | 4-methyl-2-oxopentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C6H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKAJNAXTPSGJCU-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.047 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.492 |
| Compound Name | Ketoleucine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 130.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 130.139 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0410865999999999 |
| Inchi | InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) |
| Smiles | CC(C)CC(=O)C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chlamydomonas Allensworthii (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Chlamydomonas Reinhardtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all