| Size | Price | Stock | Qty |
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| 1mg |
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| 5mg |
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| 10mg |
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| Other Sizes |
| Targets |
Not applicable. Sodium 3-methyl-2-oxobutanoate-13C4,d4 is not a pharmacologically active drug; it is a stable isotope-labeled internal standard for metabolic research. The unlabeled compound, sodium 3-methyl-2-oxobutanoate (also known as alpha-ketoisovaleric acid sodium salt, CAS 3715-29-5), is a natural metabolite involved in the catabolism of the branched-chain amino acid valine. It is an alpha-keto acid that serves as a substrate for the branched-chain alpha-keto acid dehydrogenase complex (BCKDH), a key enzyme in BCAA metabolism.
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| ln Vitro |
Drug compounds have included stable heavy isotopes of carbon, hydrogen, and other elements, mostly as quantitative tracers while the drugs were being developed. Because deuteration may have an effect on a drug's pharmacokinetics and metabolic properties, it is a cause for concern [1].
In vitro, the unlabeled sodium 3-methyl-2-oxobutanoate (alpha-ketoisovalerate) is used as a substrate in enzymatic assays to measure the activity of branched-chain alpha-keto acid dehydrogenase (BCKDH). It is also utilized in cell culture studies of valine metabolism, particularly in the context of maple syrup urine disease (MSUD) where BCKDH is deficient. The 13C4,d4-labeled version has no biological activity and is used purely as an analytical standard for quantitation. |
| ln Vivo |
Not applicable (no in vivo biological activity). Sodium 3-methyl-2-oxobutanoate-13C4,d4 is not intended for in vivo pharmacological studies. The unlabeled compound is an endogenous metabolite that can be infused in stable isotope tracer studies to measure BCAA flux, but the labeled version (13C4,d4) is used as an internal standard for ex vivo quantitation of the metabolite in biological samples such as plasma, urine, or tissue homogenates. No direct therapeutic effects are attributed to this labeled compound.
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| Enzyme Assay |
Not applicable. As an analytical internal standard, Sodium 3-methyl-2-oxobutanoate-13C4,d4 is used in LC-MS/MS or GC-MS methods for the quantification of alpha-ketoisovaleric acid in biological fluids. A typical non-cellular workflow involves: preparing a calibration curve using the labeled compound as internal standard; adding it to plasma, serum, urine, or cell culture supernatant samples; protein precipitation with organic solvents; derivatization (e.g., with O-benzylhydroxylamine for oxo acids); separation by reversed-phase HPLC; and detection by tandem mass spectrometry in multiple reaction monitoring mode.
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| Cell Assay |
Not applicable. Sodium 3-methyl-2-oxobutanoate-13C4,d4 is not used in standard cell-based assays for pharmacological purposes. As an analytical internal standard, it is added to cell culture media or cell lysates as a spiked tracer for quantitation of the unlabeled metabolite. In metabolic tracer studies, the 13C-labeled version could theoretically be used to track metabolic flux, but the primary use of this product is as an internal standard for quantitation rather than as a tracer.
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| Animal Protocol |
Not applicable. Sodium 3-methyl-2-oxobutanoate-13C4,d4 is not used in animal experiments as a therapeutic agent. It is exclusively an analytical standard for in vitro measurement. However, in metabolic research, unlabeled or singly labeled alpha-ketoisovalerate may be infused into animals for stable isotope tracer studies to measure BCAA metabolism. The 13C4,d4-labeled version is typically reserved as an internal standard for quantifying the metabolite in collected samples via mass spectrometry.
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| ADME/Pharmacokinetics |
Not applicable. Sodium 3-methyl-2-oxobutanoate-13C4,d4 is not a drug candidate; therefore, no pharmacokinetic parameters are reported. The compound is supplied as a white solid with isotopic enrichment of 99% for 13C and 97-98% for D. It has a melting point of 220-230degC (dec.). It is stable for at least one year when stored under recommended conditions. After one year, the compound should be re-analyzed for chemical purity before use.
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| Toxicity/Toxicokinetics |
Not applicable. Toxicity studies are not performed for analytical reference standards like Sodium 3-methyl-2-oxobutanoate-13C4,d4, as it is not intended for human consumption or therapeutic use. The unlabeled compound (alpha-ketoisovalerate) is an endogenous metabolite present in all mammals at low concentrations and is generally regarded as safe at physiological levels. However, accumulation of alpha-ketoisovaleric acid in maple syrup urine disease is neurotoxic. Standard laboratory safety precautions apply.
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| References |
[1]. Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53(2):211-216.
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| Additional Infomation |
Sodium 3-methyl-2-oxobutanoate-13C4,d4 is a multiply stable isotope-labeled internal standard for the quantification of alpha-ketoisovaleric acid, a key intermediate in valine metabolism. It is not a drug and has no approved therapeutic indications. The unlabeled compound is a biomarker for maple syrup urine disease (MSUD) and a substrate for studying BCAA metabolism. This product is strictly for research use as an analytical standard for LC-MS/MS and GC-MS applications.
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| Molecular Formula |
C13C4H3D4NAO3
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|---|---|
| Molecular Weight |
146.09
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| Exact Mass |
147.075
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| CAS # |
1185115-88-1
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| Related CAS # |
Sodium 3-methyl-2-oxobutanoate;3715-29-5
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| PubChem CID |
171042877
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| Appearance |
White to off-white solid powder
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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 |
2
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| Heavy Atom Count |
9
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| Complexity |
115
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| Defined Atom Stereocenter Count |
0
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| SMILES |
[2H]C([2H])([2H])[13C]([2H])([13CH3])[13C](=O)[13C](=O)O.[Na]
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| InChi Key |
ZYUOMWUHRSDZMY-XCPSOYJTSA-N
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| InChi Code |
InChI=1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);/i1D3,2+1,3+1D,4+1,5+1;
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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 Note: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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) |
H2O: 250 mg/mL (1711.27 mM)
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 6.8451 mL | 34.2255 mL | 68.4510 mL | |
| 5 mM | 1.3690 mL | 6.8451 mL | 13.6902 mL | |
| 10 mM | 0.6845 mL | 3.4225 mL | 6.8451 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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