| Size | Price | Stock | Qty |
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| 100mg |
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| 500mg |
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| 1g |
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| Other Sizes |
| Toxicity/Toxicokinetics |
Toxicity Summary
3-Methyl-2-oxovalerate is produced from isoleucine by cytoplasmic branched-chain aminotransferase 1 (BCAT1), and subsequently further degraded to 2-methyl-1-hydroxybutyl-ThPP by branched-chain ketoate dehydrogenase E1. It is used as a clinical biomarker for maple syrup urine disease (MSUD). MSUD is caused by a deficiency of the branched-chain ketoate dehydrogenase complex, leading to the accumulation of branched-chain amino acids and their corresponding keto acids and hydroxy acids in the blood, urine, and cerebrospinal fluid, resulting in neurological damage and intellectual impairment. |
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| References | |
| Additional Infomation |
3-Methyl-2-oxovalerate is a 2-oxomonocarboxylic acid, a structure in which valerate has oxo and methyl substituents at the C-2 and C-3 positions, respectively. It is an α-keto acid analog and a metabolite of isoleucine in humans, animals, and bacteria. It is used as a clinical biomarker for maple syrup urine disease (MSUD). It plays a role in human metabolism. It is a 2-oxomonocarboxylic acid and branched-chain keto acid, functionally related to valerate. It is the conjugate acid of 3-methyl-2-oxovalerate. 3-Methyl-2-oxovalerate is present in or produced by Escherichia coli (strains K12 and MG1655). It has also been reported in Drosophila melanogaster, Arabidopsis thaliana, and other organisms with relevant data. 3-Methyl-2-oxovalerate is a metabolite of isoleucine in humans, animals, and bacteria. It is an α-keto acid analog of isoleucine. 3-Methyl-2-oxovalerate is produced from isoleucine by cytoplasmic branched-chain aminotransferase 1 (EC: 2.6.1.42), and is subsequently further degraded to 2-methyl-1-hydroxybutyl-ThPP by branched-chain ketoacid dehydrogenase E1. It is used as a clinical biomarker for maple syrup urine disease (MSUD). MSUD is caused by a deficiency of the branched-chain α-ketoacid dehydrogenase complex, leading to the accumulation of branched-chain amino acids and their corresponding α-keto acids and α-hydroxy acids in the blood, urine, and cerebrospinal fluid, resulting in neurological damage and intellectual disability.
See also: Sodium 3-methyl-2-oxovalerate (note moved to). |
| Molecular Formula |
C6H10O3
|
|---|---|
| Molecular Weight |
130.1418
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| Exact Mass |
130.062
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| CAS # |
1460-34-0
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| Related CAS # |
3715-31-9 (hydrochloride salt);353241-22-2 (calcium 3-methyl-2-oxobutyrate dihydrate salt/solvate);51828-94-5 (calcium 3-methyl-2-oxobutyrate salt/solvate)
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| PubChem CID |
47
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| Appearance |
White to off-white solid powder
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
190.5±9.0 °C at 760 mmHg
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| Melting Point |
42°C
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| Flash Point |
82.2±0.0 °C
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| Vapour Pressure |
0.2±0.8 mmHg at 25°C
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| Index of Refraction |
1.438
|
| LogP |
0.17
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
9
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| Complexity |
128
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
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| InChi Key |
JVQYSWDUAOAHFM-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
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| Chemical Name |
3-methyl-2-oxopentanoic acid
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO : ~130 mg/mL (~998.92 mM)
H2O : ≥ 100 mg/mL (~768.40 mM) |
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (15.98 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.08 mg/mL (15.98 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.08 mg/mL (15.98 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 7.6840 mL | 38.4202 mL | 76.8403 mL | |
| 5 mM | 1.5368 mL | 7.6840 mL | 15.3681 mL | |
| 10 mM | 0.7684 mL | 3.8420 mL | 7.6840 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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