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CAS# 102611-15-4. Decanoic acid-d3 is the deuterated form of decanoic acid. The parent compound, decanoic acid, is a medium‑chain triglyceride (MCT) component and acts as a non‑competitive inhibitor of the AMPA receptor, a subtype of ionotropic glutamate receptors. By blocking AMPA receptors, decanoic acid reduces neuronal excitability and has antiseizure (antiepileptic) properties. It is also a ligand for the free fatty acid receptor (FFAR1/GPR40). The deuterium label does not alter the biological activity.
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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].
Not applicable. Decanoic acid-d3 itself is not used to measure pharmacological activity. It is employed as an analytical internal standard. The parent compound decanoic acid has been shown to inhibit AMPA receptors in vitro, with an IC₅0 in the high micromolar range. It reduces AMPA‑evoked currents in cultured hippocampal neurons and attenuates seizure‑like activity in brain slices. Decanoic acid also activates free fatty acid receptors, leading to downstream signaling. However, Decanoic acid-d3 is not used in functional activity assays. |
| ln Vivo |
Decanoic acid-d3 is not used in in vivo activity assays because it is an inert labeled standard. The parent compound, decanoic acid, is known for its antiseizure and neuroprotective effects in animal models. It has been studied as a potential treatment for drug‑resistant epilepsy, particularly as part of a ketogenic diet. Decanoic acid-d3 is used as an internal standard to measure the concentration of decanoic acid in plasma and brain after administration of decanoic acid itself or of medium‑chain triglycerides. It is also used as a tracer in metabolic studies to track the metabolism of fatty acids.
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| Enzyme Assay |
For analytical method development, Decanoic acid-d3 is used as an internal standard. A stock solution is prepared in methanol or acetonitrile at 1 mg/mL. Calibration standards are prepared by spiking blank biological matrix (e.g., plasma, urine, tissue homogenate) with known concentrations of unlabeled decanoic acid (0.1-1000 ng/mL) and a fixed concentration of Decanoic acid-d3 (50-100 ng/mL). For LC‑MS/MS, proteins are precipitated with 3‑5 volumes of acetonitrile containing the internal standard. After centrifugation, the supernatant is evaporated under nitrogen and reconstituted in mobile phase (0.1% formic acid in water/methanol). Analysis is performed in MRM mode, monitoring transitions m/z 173.15 → 157.15 for unlabeled decanoic acid and m/z 176.17 → 160.17 for Decanoic acid-d3. The peak area ratio (analyte/IS) is plotted against the nominal concentration to generate a calibration curve. For GC‑MS, decanoic acid and its labeled standard are derivatized to methyl esters before analysis.
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| Cell Assay |
Decanoic acid-d3 is not used in standard cellular activity assays. However, in metabolic labeling experiments, cells (e.g., hepatocytes, microglia, or neurons) can be cultured in medium containing Decanoic acid-d3 (1-100 uM) for 24-72 hours. The labeled fatty acid is taken up, activated to its CoA ester, and either oxidized in mitochondria (beta‑oxidation) or incorporated into complex lipids (phospholipids, triglycerides). Cells are harvested, lipids are extracted with chloroform/methanol, and the incorporation of the deuterium label into various lipid species is analyzed by LC‑MS/MS or GC‑MS. The label allows precise quantification of fatty acid uptake, metabolism, and lipid synthesis without altering cellular physiology. No functional activity assays (e.g., AMPA receptor inhibition) are performed with the labeled compound, as the label is not expected to alter activity.
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| Animal Protocol |
Decanoic acid-d3 is used in ADME and metabolic studies. Animals (e.g., male Sprague‑Dawley rats, 200-300 g; or C57BL/6 mice, 20-30 g) are administered a tracer dose of Decanoic acid-d3 (1-10 mg/kg) alone, or a therapeutic dose of unlabeled decanoic acid (50-500 mg/kg) with a tracer amount of the labeled compound, via oral gavage or intravenous injection. The compound is often formulated in a lipid emulsion (e.g., Intralipid) or in 5% DMSO/95% saline with a surfactant. Blood is collected at predetermined time points (0, 0.25, 0.5, 1, 2, 4, 6, 8, 12, 24 h), and plasma is separated. Tissues (liver, brain, adipose, heart, muscle) are collected at termination. Samples are processed as described under "Cell‑Free Protocol," and the concentration of unlabeled decanoic acid is calculated using the labeled compound as an internal standard. Pharmacokinetic parameters (Cmax, Tmax, AUC, t½, clearance, Vd) are determined by non‑compartmental analysis. In metabolic flux studies, the production of labeled CO2 (from beta‑oxidation) and labeled ketone bodies can be measured.
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| ADME/Pharmacokinetics |
Decanoic acid-d3 (MW 175.28, C10H17D3O2, CD3(CH2)₈COOH) is a deuterium‑labeled fatty acid with 99 atom% deuterium at the C10 position. It has the same chemical and physical properties as unlabeled decanoic acid (pKa ~5.0, lipophilic, LogP ~4.0). Decanoic acid is a medium‑chain fatty acid that is absorbed directly into the portal circulation and transported to the liver, where it undergoes rapid beta‑oxidation to produce ketone bodies (beta‑hydroxybutyrate, acetoacetate). It is brain‑penetrant (brain/plasma ratio ~0.3‑0.5) due to its lipophilicity. The plasma half‑life in rodents is short (15-30 min) after intravenous administration. It is not highly protein‑bound (~90%). The deuterium label does not alter its metabolism. Excretion occurs primarily as CO2 via respiration and as water‑soluble metabolites in urine.
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| Toxicity/Toxicokinetics |
Decanoic acid-d3 is chemically stable and non‑toxic at the concentrations used as an internal standard (ng/mL levels) or as a tracer (mg/kg levels). Unlabeled decanoic acid is a dietary fatty acid with an established safety profile; dietary intake is variable, and high doses (e.g., from MCT oil) may cause gastrointestinal distress but are generally safe. Decanoic acid-d3 has no known acute or chronic toxicity at the low doses used in research. No genotoxicity, carcinogenicity, or reproductive toxicity data are specifically available for the labeled compound. Standard laboratory safety precautions for handling organic solvents and chemicals should be followed.
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| References |
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| Additional Infomation |
Decanoic acid-d3 (CAS 102611-15-4) is a stable isotope‑labeled fatty acid (CD3(CH2)₈COOH) used as an internal standard for GC‑MS or LC‑MS quantification of decanoic acid in biological samples. The parent compound decanoic acid is a medium‑chain triglyceride component, a brain‑penetrant non‑competitive AMPA receptor inhibitor, and has antiseizure effects. The labeled analog has no approved therapeutic use and is strictly for research applications. Storage: powder at -20degC; in solvent at -80degC for 6 months.
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| Molecular Formula |
C10H17D3O2
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|---|---|
| Molecular Weight |
175.28
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| Exact Mass |
175.165
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| CAS # |
102611-15-4
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| Related CAS # |
Decanoic acid;334-48-5;Decanoic acid-d19;88170-22-3
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| PubChem CID |
45934034
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| Appearance |
White to off-white solid powder
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| Density |
0.9±0.1 g/cm3
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| Boiling Point |
269.6±3.0 °C at 760 mmHg
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| Melting Point |
30-32ºC(lit.)
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| Flash Point |
121.8±11.9 °C
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| Vapour Pressure |
0.0±0.6 mmHg at 25°C
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| Index of Refraction |
1.443
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| LogP |
3.96
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
8
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| Heavy Atom Count |
12
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| Complexity |
110
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| Defined Atom Stereocenter Count |
0
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| SMILES |
[2H]C([2H])([2H])CCCCCCCCC(=O)O
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| InChi Key |
GHVNFZFCNZKVNT-FIBGUPNXSA-N
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| InChi Code |
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/i1D3
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| Chemical Name |
10,10,10-trideuteriodecanoic 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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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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 | 5.7052 mL | 28.5258 mL | 57.0516 mL | |
| 5 mM | 1.1410 mL | 5.7052 mL | 11.4103 mL | |
| 10 mM | 0.5705 mL | 2.8526 mL | 5.7052 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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